Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_opt_acetonitrile.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-15256.inp" -scrdir="/tmp/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /opt/g09_D01/g09/l1.exe PID= 15258. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=acetonitrile) ---------------------------------------------------------------------- 1/7=1,14=-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=2,16=1,25=1,30=1,70=2101,71=1,72=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,16=1,25=1,30=1,70=2105,71=1,72=2,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 7/30=1/1,2,3,16; 1/7=1,14=-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 -2.98204 7.95331 6.68285 F -2.04596 10.80179 2.77576 F 2.34412 9.40912 -0.12326 O 1.10024 8.43757 4.41423 N 1.1341 11.20386 5.10458 N 2.10861 10.90669 6.00814 N 2.77539 12.59455 4.63966 N -0.48322 7.37785 6.50081 N 3.76553 4.21424 12.03338 C 3.06234 11.76632 5.68407 C 1.55796 12.20796 4.30118 C -0.10405 10.44996 5.08683 C -0.05385 9.20213 4.14495 C -1.34795 8.32703 4.36357 C -1.36159 7.09158 3.43854 C -1.46344 7.87972 5.80223 C -2.1927 7.25787 8.05412 C -0.86682 7.02366 7.78466 C 2.98568 4.69485 11.31597 C 0.12412 6.43674 8.70449 C -0.12574 6.3416 10.08477 C 0.80523 5.77123 10.94184 C 2.02213 5.28433 10.43415 C 2.28603 5.38329 9.05828 C 1.34649 5.95306 8.20813 C 0.04757 9.65826 2.68608 C 1.16423 9.31951 1.9134 C 1.25724 9.75283 0.5962 C 0.27142 10.52604 -0.00461 C -0.84685 10.87316 0.75273 C -0.93624 10.4379 2.06777 H 3.99801 11.80307 6.22561 H 0.95333 12.61939 3.50453 H 0.99363 8.06417 5.31256 H -2.2168 8.94941 4.13107 H -2.74403 7.04366 8.95815 H -1.04956 6.73351 10.49901 H 0.60316 5.70607 12.00596 H 3.22589 5.01102 8.66388 H 1.5512 6.02274 7.14604 H 1.95607 8.72411 2.34869 H 0.38212 10.84521 -1.03509 H -1.64967 11.47427 0.33934 H -0.91901 11.11336 4.79022 H -0.27422 10.12715 6.11512 H -0.46965 6.48326 3.6072 H -2.24694 6.47813 3.63361 H -1.38087 7.39647 2.38857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.757 estimate D2E/DX2 ! ! R2 R(1,17) 1.7283 estimate D2E/DX2 ! ! R3 R(2,31) 1.3657 estimate D2E/DX2 ! ! R4 R(3,28) 1.348 estimate D2E/DX2 ! ! R5 R(4,13) 1.4103 estimate D2E/DX2 ! ! R6 R(4,34) 0.9787 estimate D2E/DX2 ! ! R7 R(5,6) 1.3618 estimate D2E/DX2 ! ! R8 R(5,11) 1.354 estimate D2E/DX2 ! ! R9 R(5,12) 1.4497 estimate D2E/DX2 ! ! R10 R(6,10) 1.3242 estimate D2E/DX2 ! ! R11 R(7,10) 1.3635 estimate D2E/DX2 ! ! R12 R(7,11) 1.3214 estimate D2E/DX2 ! ! R13 R(8,16) 1.3041 estimate D2E/DX2 ! ! R14 R(8,18) 1.386 estimate D2E/DX2 ! ! R15 R(9,19) 1.1635 estimate D2E/DX2 ! ! R16 R(10,32) 1.0817 estimate D2E/DX2 ! ! R17 R(11,33) 1.0814 estimate D2E/DX2 ! ! R18 R(12,13) 1.5642 estimate D2E/DX2 ! ! R19 R(12,44) 1.0919 estimate D2E/DX2 ! ! R20 R(12,45) 1.0911 estimate D2E/DX2 ! ! R21 R(13,14) 1.5774 estimate D2E/DX2 ! ! R22 R(13,26) 1.5319 estimate D2E/DX2 ! ! R23 R(14,15) 1.5434 estimate D2E/DX2 ! ! R24 R(14,16) 1.511 estimate D2E/DX2 ! ! R25 R(14,35) 1.0938 estimate D2E/DX2 ! ! R26 R(15,46) 1.0927 estimate D2E/DX2 ! ! R27 R(15,47) 1.0946 estimate D2E/DX2 ! ! R28 R(15,48) 1.0935 estimate D2E/DX2 ! ! R29 R(17,18) 1.3731 estimate D2E/DX2 ! ! R30 R(17,36) 1.0803 estimate D2E/DX2 ! ! R31 R(18,20) 1.4739 estimate D2E/DX2 ! ! R32 R(19,23) 1.433 estimate D2E/DX2 ! ! R33 R(20,21) 1.4059 estimate D2E/DX2 ! ! R34 R(20,25) 1.4052 estimate D2E/DX2 ! ! R35 R(21,22) 1.388 estimate D2E/DX2 ! ! R36 R(21,37) 1.0857 estimate D2E/DX2 ! ! R37 R(22,23) 1.4056 estimate D2E/DX2 ! ! R38 R(22,38) 1.0851 estimate D2E/DX2 ! ! R39 R(23,24) 1.4044 estimate D2E/DX2 ! ! R40 R(24,25) 1.3893 estimate D2E/DX2 ! ! R41 R(24,39) 1.0851 estimate D2E/DX2 ! ! R42 R(25,40) 1.0839 estimate D2E/DX2 ! ! R43 R(26,27) 1.3995 estimate D2E/DX2 ! ! R44 R(26,31) 1.3993 estimate D2E/DX2 ! ! R45 R(27,28) 1.3898 estimate D2E/DX2 ! ! R46 R(27,41) 1.0821 estimate D2E/DX2 ! ! R47 R(28,29) 1.3895 estimate D2E/DX2 ! ! R48 R(29,30) 1.3945 estimate D2E/DX2 ! ! R49 R(29,42) 1.0844 estimate D2E/DX2 ! ! R50 R(30,31) 1.3881 estimate D2E/DX2 ! ! R51 R(30,43) 1.0848 estimate D2E/DX2 ! ! A1 A(16,1,17) 89.2018 estimate D2E/DX2 ! ! A2 A(13,4,34) 107.035 estimate D2E/DX2 ! ! A3 A(6,5,11) 109.3606 estimate D2E/DX2 ! ! A4 A(6,5,12) 120.3861 estimate D2E/DX2 ! ! A5 A(11,5,12) 130.2208 estimate D2E/DX2 ! ! A6 A(5,6,10) 102.2024 estimate D2E/DX2 ! ! A7 A(10,7,11) 102.2627 estimate D2E/DX2 ! ! A8 A(16,8,18) 112.7383 estimate D2E/DX2 ! ! A9 A(6,10,7) 115.4796 estimate D2E/DX2 ! ! A10 A(6,10,32) 121.5016 estimate D2E/DX2 ! ! A11 A(7,10,32) 123.0171 estimate D2E/DX2 ! ! A12 A(5,11,7) 110.6939 estimate D2E/DX2 ! ! A13 A(5,11,33) 122.9707 estimate D2E/DX2 ! ! A14 A(7,11,33) 126.3338 estimate D2E/DX2 ! ! A15 A(5,12,13) 113.2542 estimate D2E/DX2 ! ! A16 A(5,12,44) 108.9545 estimate D2E/DX2 ! ! A17 A(5,12,45) 105.9921 estimate D2E/DX2 ! ! A18 A(13,12,44) 110.1859 estimate D2E/DX2 ! ! A19 A(13,12,45) 109.6615 estimate D2E/DX2 ! ! A20 A(44,12,45) 108.624 estimate D2E/DX2 ! ! A21 A(4,13,12) 110.1066 estimate D2E/DX2 ! ! A22 A(4,13,14) 110.1287 estimate D2E/DX2 ! ! A23 A(4,13,26) 106.8026 estimate D2E/DX2 ! ! A24 A(12,13,14) 109.4373 estimate D2E/DX2 ! ! A25 A(12,13,26) 109.7575 estimate D2E/DX2 ! ! A26 A(14,13,26) 110.5781 estimate D2E/DX2 ! ! A27 A(13,14,15) 111.6079 estimate D2E/DX2 ! ! A28 A(13,14,16) 111.0316 estimate D2E/DX2 ! ! A29 A(13,14,35) 107.852 estimate D2E/DX2 ! ! A30 A(15,14,16) 109.4504 estimate D2E/DX2 ! ! A31 A(15,14,35) 108.7272 estimate D2E/DX2 ! ! A32 A(16,14,35) 108.0666 estimate D2E/DX2 ! ! A33 A(14,15,46) 110.2363 estimate D2E/DX2 ! ! A34 A(14,15,47) 110.4224 estimate D2E/DX2 ! ! A35 A(14,15,48) 110.6362 estimate D2E/DX2 ! ! A36 A(46,15,47) 108.7056 estimate D2E/DX2 ! ! A37 A(46,15,48) 108.5302 estimate D2E/DX2 ! ! A38 A(47,15,48) 108.2466 estimate D2E/DX2 ! ! A39 A(1,16,8) 113.4085 estimate D2E/DX2 ! ! A40 A(1,16,14) 122.0639 estimate D2E/DX2 ! ! A41 A(8,16,14) 124.5065 estimate D2E/DX2 ! ! A42 A(1,17,18) 110.7282 estimate D2E/DX2 ! ! A43 A(1,17,36) 120.7066 estimate D2E/DX2 ! ! A44 A(18,17,36) 128.5486 estimate D2E/DX2 ! ! A45 A(8,18,17) 113.9194 estimate D2E/DX2 ! ! A46 A(8,18,20) 119.5883 estimate D2E/DX2 ! ! A47 A(17,18,20) 126.4868 estimate D2E/DX2 ! ! A48 A(18,20,21) 121.3411 estimate D2E/DX2 ! ! A49 A(18,20,25) 120.0971 estimate D2E/DX2 ! ! A50 A(21,20,25) 118.5614 estimate D2E/DX2 ! ! A51 A(20,21,22) 120.9849 estimate D2E/DX2 ! ! A52 A(20,21,37) 120.0925 estimate D2E/DX2 ! ! A53 A(22,21,37) 118.913 estimate D2E/DX2 ! ! A54 A(21,22,23) 120.0003 estimate D2E/DX2 ! ! A55 A(21,22,38) 120.3519 estimate D2E/DX2 ! ! A56 A(23,22,38) 119.6457 estimate D2E/DX2 ! ! A57 A(19,23,22) 120.1566 estimate D2E/DX2 ! ! A58 A(19,23,24) 120.3633 estimate D2E/DX2 ! ! A59 A(22,23,24) 119.4799 estimate D2E/DX2 ! ! A60 A(23,24,25) 120.0866 estimate D2E/DX2 ! ! A61 A(23,24,39) 119.6469 estimate D2E/DX2 ! ! A62 A(25,24,39) 120.2664 estimate D2E/DX2 ! ! A63 A(20,25,24) 120.8839 estimate D2E/DX2 ! ! A64 A(20,25,40) 119.2291 estimate D2E/DX2 ! ! A65 A(24,25,40) 119.886 estimate D2E/DX2 ! ! A66 A(13,26,27) 120.4334 estimate D2E/DX2 ! ! A67 A(13,26,31) 122.6947 estimate D2E/DX2 ! ! A68 A(27,26,31) 116.8641 estimate D2E/DX2 ! ! A69 A(26,27,28) 120.0794 estimate D2E/DX2 ! ! A70 A(26,27,41) 119.6656 estimate D2E/DX2 ! ! A71 A(28,27,41) 120.254 estimate D2E/DX2 ! ! A72 A(3,28,27) 118.7067 estimate D2E/DX2 ! ! A73 A(3,28,29) 118.8921 estimate D2E/DX2 ! ! A74 A(27,28,29) 122.4012 estimate D2E/DX2 ! ! A75 A(28,29,30) 118.2056 estimate D2E/DX2 ! ! A76 A(28,29,42) 120.148 estimate D2E/DX2 ! ! A77 A(30,29,42) 121.6463 estimate D2E/DX2 ! ! A78 A(29,30,31) 119.2164 estimate D2E/DX2 ! ! A79 A(29,30,43) 121.6311 estimate D2E/DX2 ! ! A80 A(31,30,43) 119.1525 estimate D2E/DX2 ! ! A81 A(2,31,26) 119.3856 estimate D2E/DX2 ! ! A82 A(2,31,30) 117.381 estimate D2E/DX2 ! ! A83 A(26,31,30) 123.2332 estimate D2E/DX2 ! ! A84 L(9,19,23,38,-1) 179.8872 estimate D2E/DX2 ! ! A85 L(9,19,23,38,-2) 180.1619 estimate D2E/DX2 ! ! D1 D(17,1,16,8) -0.0385 estimate D2E/DX2 ! ! D2 D(17,1,16,14) 178.3641 estimate D2E/DX2 ! ! D3 D(16,1,17,18) 0.387 estimate D2E/DX2 ! ! D4 D(16,1,17,36) -178.252 estimate D2E/DX2 ! ! D5 D(34,4,13,12) 66.8797 estimate D2E/DX2 ! ! D6 D(34,4,13,14) -53.8906 estimate D2E/DX2 ! ! D7 D(34,4,13,26) -174.0045 estimate D2E/DX2 ! ! D8 D(11,5,6,10) 0.1719 estimate D2E/DX2 ! ! D9 D(12,5,6,10) 178.305 estimate D2E/DX2 ! ! D10 D(6,5,11,7) -0.2849 estimate D2E/DX2 ! ! D11 D(6,5,11,33) -179.8545 estimate D2E/DX2 ! ! D12 D(12,5,11,7) -178.1758 estimate D2E/DX2 ! ! D13 D(12,5,11,33) 2.2547 estimate D2E/DX2 ! ! D14 D(6,5,12,13) -90.2003 estimate D2E/DX2 ! ! D15 D(6,5,12,44) 146.7959 estimate D2E/DX2 ! ! D16 D(6,5,12,45) 30.0723 estimate D2E/DX2 ! ! D17 D(11,5,12,13) 87.4928 estimate D2E/DX2 ! ! D18 D(11,5,12,44) -35.511 estimate D2E/DX2 ! ! D19 D(11,5,12,45) -152.2346 estimate D2E/DX2 ! ! D20 D(5,6,10,7) -0.011 estimate D2E/DX2 ! ! D21 D(5,6,10,32) 179.5152 estimate D2E/DX2 ! ! D22 D(11,7,10,6) -0.1527 estimate D2E/DX2 ! ! D23 D(11,7,10,32) -179.6709 estimate D2E/DX2 ! ! D24 D(10,7,11,5) 0.256 estimate D2E/DX2 ! ! D25 D(10,7,11,33) 179.8077 estimate D2E/DX2 ! ! D26 D(18,8,16,1) -0.3226 estimate D2E/DX2 ! ! D27 D(18,8,16,14) -178.6799 estimate D2E/DX2 ! ! D28 D(16,8,18,17) 0.6382 estimate D2E/DX2 ! ! D29 D(16,8,18,20) 179.8352 estimate D2E/DX2 ! ! D30 D(5,12,13,4) 49.96 estimate D2E/DX2 ! ! D31 D(5,12,13,14) 171.1446 estimate D2E/DX2 ! ! D32 D(5,12,13,26) -67.3356 estimate D2E/DX2 ! ! D33 D(44,12,13,4) 172.2809 estimate D2E/DX2 ! ! D34 D(44,12,13,14) -66.5345 estimate D2E/DX2 ! ! D35 D(44,12,13,26) 54.9853 estimate D2E/DX2 ! ! D36 D(45,12,13,4) -68.2021 estimate D2E/DX2 ! ! D37 D(45,12,13,14) 52.9825 estimate D2E/DX2 ! ! D38 D(45,12,13,26) 174.5022 estimate D2E/DX2 ! ! D39 D(4,13,14,15) -59.8076 estimate D2E/DX2 ! ! D40 D(4,13,14,16) 62.6054 estimate D2E/DX2 ! ! D41 D(4,13,14,35) -179.1721 estimate D2E/DX2 ! ! D42 D(12,13,14,15) 179.0212 estimate D2E/DX2 ! ! D43 D(12,13,14,16) -58.5658 estimate D2E/DX2 ! ! D44 D(12,13,14,35) 59.6567 estimate D2E/DX2 ! ! D45 D(26,13,14,15) 57.9977 estimate D2E/DX2 ! ! D46 D(26,13,14,16) -179.5893 estimate D2E/DX2 ! ! D47 D(26,13,14,35) -61.3668 estimate D2E/DX2 ! ! D48 D(4,13,26,27) -1.426 estimate D2E/DX2 ! ! D49 D(4,13,26,31) 179.624 estimate D2E/DX2 ! ! D50 D(12,13,26,27) 117.9161 estimate D2E/DX2 ! ! D51 D(12,13,26,31) -61.0339 estimate D2E/DX2 ! ! D52 D(14,13,26,27) -121.2507 estimate D2E/DX2 ! ! D53 D(14,13,26,31) 59.7993 estimate D2E/DX2 ! ! D54 D(13,14,15,46) 57.6488 estimate D2E/DX2 ! ! D55 D(13,14,15,47) 177.7807 estimate D2E/DX2 ! ! D56 D(13,14,15,48) -62.4019 estimate D2E/DX2 ! ! D57 D(16,14,15,46) -65.6667 estimate D2E/DX2 ! ! D58 D(16,14,15,47) 54.4652 estimate D2E/DX2 ! ! D59 D(16,14,15,48) 174.2826 estimate D2E/DX2 ! ! D60 D(35,14,15,46) 176.4938 estimate D2E/DX2 ! ! D61 D(35,14,15,47) -63.3744 estimate D2E/DX2 ! ! D62 D(35,14,15,48) 56.443 estimate D2E/DX2 ! ! D63 D(13,14,16,1) 135.5616 estimate D2E/DX2 ! ! D64 D(13,14,16,8) -46.2173 estimate D2E/DX2 ! ! D65 D(15,14,16,1) -100.7829 estimate D2E/DX2 ! ! D66 D(15,14,16,8) 77.4382 estimate D2E/DX2 ! ! D67 D(35,14,16,1) 17.469 estimate D2E/DX2 ! ! D68 D(35,14,16,8) -164.3098 estimate D2E/DX2 ! ! D69 D(1,17,18,8) -0.6534 estimate D2E/DX2 ! ! D70 D(1,17,18,20) -179.7848 estimate D2E/DX2 ! ! D71 D(36,17,18,8) 177.8504 estimate D2E/DX2 ! ! D72 D(36,17,18,20) -1.2811 estimate D2E/DX2 ! ! D73 D(8,18,20,21) 165.51 estimate D2E/DX2 ! ! D74 D(8,18,20,25) -14.7308 estimate D2E/DX2 ! ! D75 D(17,18,20,21) -15.403 estimate D2E/DX2 ! ! D76 D(17,18,20,25) 164.3562 estimate D2E/DX2 ! ! D77 D(18,20,21,22) 179.1286 estimate D2E/DX2 ! ! D78 D(18,20,21,37) -2.0121 estimate D2E/DX2 ! ! D79 D(25,20,21,22) -0.6341 estimate D2E/DX2 ! ! D80 D(25,20,21,37) 178.2251 estimate D2E/DX2 ! ! D81 D(18,20,25,24) -179.2836 estimate D2E/DX2 ! ! D82 D(18,20,25,40) 0.3527 estimate D2E/DX2 ! ! D83 D(21,20,25,24) 0.4822 estimate D2E/DX2 ! ! D84 D(21,20,25,40) -179.8815 estimate D2E/DX2 ! ! D85 D(20,21,22,23) 0.3249 estimate D2E/DX2 ! ! D86 D(20,21,22,38) 179.795 estimate D2E/DX2 ! ! D87 D(37,21,22,23) -178.5476 estimate D2E/DX2 ! ! D88 D(37,21,22,38) 0.9226 estimate D2E/DX2 ! ! D89 D(21,22,23,19) 179.9987 estimate D2E/DX2 ! ! D90 D(21,22,23,24) 0.1455 estimate D2E/DX2 ! ! D91 D(38,22,23,19) 0.5248 estimate D2E/DX2 ! ! D92 D(38,22,23,24) -179.3284 estimate D2E/DX2 ! ! D93 D(19,23,24,25) 179.8521 estimate D2E/DX2 ! ! D94 D(19,23,24,39) -0.0381 estimate D2E/DX2 ! ! D95 D(22,23,24,25) -0.2951 estimate D2E/DX2 ! ! D96 D(22,23,24,39) 179.8147 estimate D2E/DX2 ! ! D97 D(23,24,25,20) -0.0234 estimate D2E/DX2 ! ! D98 D(23,24,25,40) -179.6573 estimate D2E/DX2 ! ! D99 D(39,24,25,20) 179.8661 estimate D2E/DX2 ! ! D100 D(39,24,25,40) 0.2322 estimate D2E/DX2 ! ! D101 D(13,26,27,28) -179.1098 estimate D2E/DX2 ! ! D102 D(13,26,27,41) 0.5347 estimate D2E/DX2 ! ! D103 D(31,26,27,28) -0.1003 estimate D2E/DX2 ! ! D104 D(31,26,27,41) 179.5442 estimate D2E/DX2 ! ! D105 D(13,26,31,2) -0.8121 estimate D2E/DX2 ! ! D106 D(13,26,31,30) 179.0596 estimate D2E/DX2 ! ! D107 D(27,26,31,2) -179.7973 estimate D2E/DX2 ! ! D108 D(27,26,31,30) 0.0745 estimate D2E/DX2 ! ! D109 D(26,27,28,3) -179.9202 estimate D2E/DX2 ! ! D110 D(26,27,28,29) 0.0617 estimate D2E/DX2 ! ! D111 D(41,27,28,3) 0.4374 estimate D2E/DX2 ! ! D112 D(41,27,28,29) -179.5806 estimate D2E/DX2 ! ! D113 D(3,28,29,30) 179.9916 estimate D2E/DX2 ! ! D114 D(3,28,29,42) -0.0895 estimate D2E/DX2 ! ! D115 D(27,28,29,30) 0.0098 estimate D2E/DX2 ! ! D116 D(27,28,29,42) 179.9287 estimate D2E/DX2 ! ! D117 D(28,29,30,31) -0.0375 estimate D2E/DX2 ! ! D118 D(28,29,30,43) -179.9683 estimate D2E/DX2 ! ! D119 D(42,29,30,31) -179.9551 estimate D2E/DX2 ! ! D120 D(42,29,30,43) 0.114 estimate D2E/DX2 ! ! D121 D(29,30,31,2) 179.8686 estimate D2E/DX2 ! ! D122 D(29,30,31,26) -0.0056 estimate D2E/DX2 ! ! D123 D(43,30,31,2) -0.1988 estimate D2E/DX2 ! ! D124 D(43,30,31,26) 179.9271 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 270 maximum allowed number of steps= 288. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982039 7.953312 6.682847 2 9 0 -2.045958 10.801794 2.775763 3 9 0 2.344124 9.409118 -0.123261 4 8 0 1.100241 8.437572 4.414225 5 7 0 1.134096 11.203864 5.104580 6 7 0 2.108606 10.906688 6.008136 7 7 0 2.775386 12.594546 4.639657 8 7 0 -0.483223 7.377846 6.500808 9 7 0 3.765534 4.214237 12.033377 10 6 0 3.062344 11.766323 5.684074 11 6 0 1.557956 12.207960 4.301182 12 6 0 -0.104054 10.449962 5.086828 13 6 0 -0.053849 9.202131 4.144950 14 6 0 -1.347952 8.327031 4.363566 15 6 0 -1.361594 7.091579 3.438544 16 6 0 -1.463439 7.879719 5.802229 17 6 0 -2.192698 7.257870 8.054122 18 6 0 -0.866824 7.023657 7.784662 19 6 0 2.985684 4.694852 11.315975 20 6 0 0.124121 6.436741 8.704490 21 6 0 -0.125742 6.341602 10.084774 22 6 0 0.805228 5.771230 10.941836 23 6 0 2.022127 5.284326 10.434149 24 6 0 2.286033 5.383294 9.058282 25 6 0 1.346494 5.953056 8.208126 26 6 0 0.047571 9.658259 2.686078 27 6 0 1.164232 9.319509 1.913400 28 6 0 1.257243 9.752828 0.596203 29 6 0 0.271418 10.526040 -0.004612 30 6 0 -0.846851 10.873163 0.752733 31 6 0 -0.936244 10.437900 2.067774 32 1 0 3.998010 11.803066 6.225606 33 1 0 0.953332 12.619388 3.504531 34 1 0 0.993632 8.064173 5.312562 35 1 0 -2.216802 8.949405 4.131072 36 1 0 -2.744029 7.043661 8.958148 37 1 0 -1.049564 6.733514 10.499014 38 1 0 0.603156 5.706067 12.005956 39 1 0 3.225887 5.011015 8.663875 40 1 0 1.551202 6.022743 7.146039 41 1 0 1.956072 8.724111 2.348689 42 1 0 0.382120 10.845208 -1.035092 43 1 0 -1.649666 11.474272 0.339335 44 1 0 -0.919014 11.113364 4.790219 45 1 0 -0.274218 10.127149 6.115125 46 1 0 -0.469648 6.483260 3.607201 47 1 0 -2.246935 6.478131 3.633608 48 1 0 -1.380869 7.396474 2.388573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924977 0.000000 3 F 8.764159 5.442123 0.000000 4 O 4.695334 4.262942 4.804157 0.000000 5 N 5.477187 3.962044 5.658233 2.851334 0.000000 6 N 5.923878 5.264944 6.316028 3.107070 1.361762 7 N 7.672263 5.471144 5.746158 4.487467 2.200905 8 N 2.570677 5.295425 7.483198 2.825634 4.382190 9 N 9.388216 12.762161 13.296279 9.109985 10.187619 10 C 7.216035 5.956789 6.308518 4.067302 2.090530 11 C 6.662275 4.158413 5.294079 3.799751 1.353999 12 C 4.130779 3.039046 5.849954 2.439761 1.449724 13 C 4.071212 2.898636 4.900076 1.410313 2.517745 14 C 2.861638 3.022049 5.910495 2.451211 3.871154 15 C 3.727456 3.830578 5.638243 2.970569 5.090681 16 C 1.757000 4.247040 7.207498 2.968200 4.275961 17 C 1.728321 6.359403 9.595844 5.048167 5.944596 18 C 2.559764 6.383866 8.862046 4.150704 5.353564 19 C 8.227828 11.642482 12.389190 8.074466 9.185698 20 C 4.004405 7.675463 9.575627 4.833478 6.058454 21 C 4.725373 8.775089 10.941383 6.168570 7.073268 22 C 6.102775 10.006027 11.748992 7.057345 7.980929 23 C 6.799811 10.278261 11.339158 6.858011 8.014601 24 C 6.324576 9.359291 10.025536 5.683483 7.130060 25 C 5.006366 8.033029 9.074780 4.541712 6.103122 26 C 5.297126 2.387170 3.637116 2.363193 3.068971 27 C 6.465731 3.639527 2.355454 2.652552 3.706121 28 C 7.632628 4.094136 1.347989 4.041267 4.737735 29 C 7.869309 3.629980 2.357478 4.957294 5.225658 30 C 6.946280 2.352786 3.618441 4.809344 4.792920 31 C 5.626487 1.365699 4.076744 3.695188 3.754357 32 H 7.984407 7.030897 6.983870 4.796323 3.133328 33 H 6.881940 3.581968 5.039942 4.282139 2.143954 34 H 4.206653 4.813421 5.760284 0.978673 3.149706 35 H 2.844177 2.301607 6.254017 3.368223 4.154374 36 H 2.461932 7.268614 10.675049 6.112989 6.870017 37 H 4.448089 8.785915 11.467724 6.674589 7.338414 38 H 6.799943 10.871095 12.800838 8.083477 8.839494 39 H 7.149820 9.797721 9.865829 5.858258 7.442819 40 H 4.948931 7.407982 8.058473 3.673904 5.584402 41 H 6.615436 4.529393 2.594293 2.254105 3.797335 42 H 8.902090 4.518856 2.596777 6.000622 6.195940 43 H 7.376484 2.558409 4.519869 5.778258 5.525397 44 H 4.221853 2.329187 6.139610 3.373222 2.079008 45 H 3.518547 3.839993 6.803583 2.763489 2.040555 46 H 4.234709 4.671807 5.513103 2.633472 5.205597 47 H 3.466179 4.412522 6.616840 3.956306 5.993970 48 H 4.616774 3.491198 4.922968 3.367946 5.310175 6 7 8 9 10 6 N 0.000000 7 N 2.272927 0.000000 8 N 4.406022 6.426226 0.000000 9 N 9.156301 11.219495 7.659613 0.000000 10 C 1.324237 1.363490 5.700599 9.891518 0.000000 11 C 2.215901 1.321420 5.686367 11.338424 2.090602 12 C 2.439933 3.618063 3.403088 10.105074 3.480745 13 C 3.324634 4.444973 3.010389 10.084347 4.319102 14 C 4.615954 5.940524 2.493293 10.093999 5.746580 15 C 5.761957 6.988556 3.198585 10.413342 6.816661 16 C 4.686624 6.445836 1.304114 8.922170 5.966772 17 C 6.000096 8.051120 2.312895 7.784517 7.318384 18 C 5.204532 7.361491 1.385958 6.884995 6.507205 19 C 8.217623 10.345173 6.512880 1.163539 9.040458 20 C 5.584705 7.840321 2.471995 5.411183 6.794153 21 C 6.515466 8.784370 3.747854 4.844044 7.678389 22 C 7.239691 9.495084 4.895309 3.518395 8.287326 23 C 7.155978 9.358571 5.111827 2.596553 8.103181 24 C 6.312112 8.471474 4.264703 3.522330 7.261611 25 C 5.473504 7.673662 2.879727 4.848483 6.565748 26 C 4.103963 4.458613 4.475957 11.438209 4.745605 27 C 4.491975 4.555674 5.246759 11.629467 4.879315 28 C 5.598681 5.170072 6.598039 12.952855 5.761856 29 C 6.298674 5.667257 7.266436 14.034275 6.456680 30 C 6.029520 5.584974 6.737198 13.887704 6.355916 31 C 5.001732 5.004188 5.405640 12.655194 5.552571 32 H 2.102530 2.153250 6.303948 9.559005 1.081701 33 H 3.245926 2.146860 6.206056 12.300254 3.150565 34 H 3.131594 4.914441 2.015955 8.226470 4.257171 35 H 5.105240 6.202230 3.330277 10.984379 6.181927 36 H 6.868305 8.940114 3.355807 7.735443 8.169276 37 H 6.896188 9.127650 4.089200 5.646786 8.088300 38 H 8.080018 10.316593 5.855059 3.496705 9.096181 39 H 6.562029 8.596931 4.902881 3.504229 7.385130 40 H 5.045636 7.139270 2.528144 5.662158 6.116339 41 H 4.263621 4.571660 5.000268 10.835419 4.647976 42 H 7.252006 6.402397 8.340336 15.040018 7.292410 43 H 6.825105 6.271273 7.490330 14.791319 7.131239 44 H 3.269942 3.983109 4.131601 11.045645 4.132377 45 H 2.509378 4.191078 2.784080 9.290201 3.742371 46 H 5.654962 6.996001 3.028767 9.699777 6.685740 47 H 6.649905 7.977868 3.484394 10.575023 7.769030 48 H 6.131825 7.025794 4.209108 11.385708 7.049684 11 12 13 14 15 11 C 0.000000 12 C 2.543634 0.000000 13 C 3.414283 1.564205 0.000000 14 C 4.848691 2.564610 1.577433 0.000000 15 C 5.953593 3.946769 2.581402 1.543436 0.000000 16 C 5.487772 2.994307 2.546034 1.511018 2.493701 17 C 7.256401 4.832879 4.861733 3.934070 4.692755 18 C 6.700089 4.427154 4.319049 3.692447 4.374717 19 C 10.377501 9.026076 8.998773 8.961535 9.311125 20 C 7.399458 5.407909 5.335584 4.958207 5.510567 21 C 8.408266 6.469819 6.593126 6.178021 6.801630 22 C 9.278813 7.549731 7.662033 7.378478 7.920722 23 C 9.260964 7.732935 7.694992 7.580730 7.978360 24 C 8.350818 6.867029 6.648263 6.626597 6.914107 25 C 7.377855 5.662928 5.387657 5.260840 5.601686 26 C 3.375026 2.532466 1.531877 2.556094 3.023210 27 C 3.768245 3.599600 2.545057 3.646833 3.697233 28 C 4.454769 4.743926 3.823066 4.797183 4.692489 29 C 4.798322 5.105833 4.367768 5.151600 5.130066 30 C 4.489573 4.417604 3.863721 4.446572 4.666789 31 C 3.787117 3.131673 2.573015 3.145780 3.641126 32 H 3.133881 4.467061 5.245146 6.642990 7.661017 33 H 1.081432 2.885851 3.619695 4.945521 5.993322 34 H 4.302595 2.635879 1.937907 2.540217 3.163064 35 H 4.989581 2.762036 2.177712 1.093756 2.159281 36 H 8.177065 5.793054 5.921396 4.970539 5.690294 37 H 8.670746 6.633079 6.889096 6.346027 7.076426 38 H 10.126687 8.418968 8.628414 8.311582 8.898339 39 H 8.579691 7.312039 6.981605 7.099903 7.257948 40 H 6.808096 5.155627 4.657385 4.632169 4.834492 41 H 4.013468 3.836676 2.737670 3.890241 3.854848 42 H 5.631652 6.153900 5.451844 6.203215 6.094562 43 H 5.150084 5.096746 4.710835 5.117675 5.375507 44 H 2.751850 1.091897 2.194925 2.851258 4.265871 45 H 3.313159 1.091127 2.187649 2.731536 4.190603 46 H 6.112690 4.249433 2.802556 2.177842 1.092733 47 H 6.910412 4.741227 3.534299 2.181614 1.094622 48 H 5.953584 4.270202 2.847146 2.183487 1.093513 16 17 18 19 20 16 C 0.000000 17 C 2.447353 0.000000 18 C 2.240275 1.373101 0.000000 19 C 7.767848 6.635088 5.721479 0.000000 20 C 3.609107 2.542613 1.473949 4.247655 0.000000 21 C 4.742935 3.038980 2.510959 3.729425 1.405940 22 C 6.000678 4.420017 3.785773 2.460276 2.431569 23 C 6.351371 5.227251 4.288484 1.433017 2.814642 24 C 5.558108 4.957964 3.775368 2.461837 2.430799 25 C 4.170863 3.775200 2.494852 3.732124 1.405178 26 C 3.893167 6.292580 5.811437 10.379934 6.826809 27 C 4.909240 7.295739 6.623280 10.635486 7.450576 28 C 6.165497 8.587634 7.977091 11.978487 8.833160 29 C 6.613029 9.038584 8.615978 13.020203 9.622501 30 C 5.902398 8.257840 8.016678 12.823491 9.157241 31 C 4.557234 6.894029 6.659180 11.571229 7.821742 32 H 6.737902 7.894754 6.995714 8.801328 7.067484 33 H 5.795227 7.703386 7.276311 11.311383 8.121101 34 H 2.512169 4.280067 3.264238 7.166698 3.861316 35 H 2.122392 4.272259 4.345074 9.838186 5.719227 36 H 3.506954 1.080331 2.213903 6.626150 2.942614 37 H 4.852305 2.749400 2.735925 4.594213 2.164700 38 H 6.890704 5.083491 4.660065 2.678632 3.415119 39 H 6.197440 5.897560 4.644785 2.681658 3.413985 40 H 3.787116 4.045608 2.693792 4.605366 2.153305 41 H 4.932848 7.205145 6.356893 9.884698 6.998879 42 H 7.677836 10.105073 9.692893 14.041164 10.693952 43 H 6.542072 8.808568 8.709404 13.708889 9.924659 44 H 3.431767 5.209623 5.069035 9.951354 6.187120 45 H 2.561853 3.958919 3.573541 8.196685 4.525770 46 H 2.784936 4.831566 4.230952 8.634982 5.131967 47 H 2.698376 4.489084 4.408351 9.464626 5.597987 48 H 3.448680 5.725096 5.433324 10.298740 6.563299 21 22 23 24 25 21 C 0.000000 22 C 1.388015 0.000000 23 C 2.419346 1.405583 0.000000 24 C 2.790824 2.427149 1.404440 0.000000 25 C 2.416662 2.792705 2.420508 1.389290 0.000000 26 C 8.109929 9.156450 9.113878 7.993186 6.775599 27 C 8.792230 9.707308 9.466882 8.234171 7.140714 28 C 10.177529 11.094574 10.832255 9.579041 8.508091 29 C 10.929912 11.946460 11.811362 10.613320 9.461344 30 C 10.399136 11.514205 11.541055 10.437230 9.197886 31 C 9.039295 10.176419 10.261945 9.208654 7.939058 32 H 7.856596 8.295766 8.006867 7.222769 6.721870 33 H 9.158307 10.111019 10.147170 9.218530 8.168131 34 H 5.195600 6.081267 5.917432 4.784123 3.600780 35 H 6.827865 8.100615 8.433866 7.567699 6.188502 36 H 2.935575 4.260437 5.290565 5.297959 4.299341 37 H 1.085650 2.135962 3.397004 3.876211 3.405639 38 H 2.150846 1.085095 2.159148 3.409551 3.877766 39 H 3.875930 3.409783 2.158149 1.085115 2.151108 40 H 3.398526 3.876572 3.402749 2.146053 1.083878 41 H 8.358069 9.158937 8.786987 7.502571 6.510248 42 H 12.007989 13.014264 12.851324 11.633297 10.502392 43 H 11.119363 12.286750 12.397692 11.340625 10.068698 44 H 7.171562 8.327893 8.630292 7.830861 6.591160 45 H 5.487306 6.590628 6.883321 6.141760 4.942713 46 H 6.488242 7.478580 7.365705 6.206286 4.974736 47 H 6.792322 7.951453 8.117723 7.153569 5.840775 48 H 7.868901 8.976566 8.987371 7.872997 6.587045 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.416573 1.389757 0.000000 29 C 2.836012 2.435488 1.389491 0.000000 30 C 2.452306 2.793822 2.388904 1.394486 0.000000 31 C 1.399297 2.384665 2.728778 2.400208 1.388084 32 H 5.721401 5.726559 6.588282 7.371153 7.368157 33 H 3.202898 3.669520 4.094863 4.142608 3.723218 34 H 3.214741 3.627572 5.016482 5.903789 5.663024 35 H 2.778105 4.060349 5.020934 5.077489 4.121988 36 H 7.346293 8.371527 9.657737 10.077249 9.251660 37 H 8.414262 9.235856 10.606756 11.245195 10.590929 38 H 10.138472 10.734592 12.123802 12.945885 12.467415 39 H 8.211737 8.269368 9.562828 10.690512 10.655428 40 H 5.947196 6.196686 7.543229 8.546891 8.375655 41 H 2.151474 1.082121 2.148913 3.409257 3.875807 42 H 3.920188 3.410727 2.149478 1.084441 2.169670 43 H 3.418438 3.877977 3.388137 2.169794 1.084777 44 H 2.734781 3.979185 4.917003 4.975187 4.045268 45 H 3.475884 4.513969 5.739685 6.156948 5.444235 46 H 3.346132 3.685490 4.768473 5.471603 5.249906 47 H 4.034326 4.761156 5.677036 5.997025 5.438380 48 H 2.691583 3.225119 3.965429 4.272186 3.879241 31 32 33 34 35 31 C 0.000000 32 H 6.595310 0.000000 33 H 3.223920 4.164216 0.000000 34 H 4.459557 4.882546 4.901080 0.000000 35 H 2.848270 7.152226 4.889896 3.533616 0.000000 36 H 7.890893 8.693320 8.631405 5.319948 5.216368 37 H 9.209838 8.333089 9.358306 5.731020 6.842755 38 H 11.114291 9.061505 10.963159 7.107367 8.971355 39 H 9.501735 7.257636 9.469460 5.053319 8.104325 40 H 7.174244 6.343989 7.558687 2.799993 5.643867 41 H 3.373645 5.355367 4.185050 3.185334 4.543184 42 H 3.395845 8.167612 4.907359 6.957069 6.085862 43 H 2.137882 8.164100 4.255039 6.583980 4.590628 44 H 2.805041 5.168477 2.725212 3.637117 2.607958 45 H 4.112894 4.590516 3.812261 2.550965 3.016153 46 H 4.269277 7.424039 6.299800 2.747495 3.067386 47 H 4.455280 8.606551 6.926284 3.979408 2.521026 48 H 3.090449 7.941865 5.828609 3.825414 2.479250 36 37 38 39 40 36 H 0.000000 37 H 2.311205 0.000000 38 H 4.720375 2.461301 0.000000 39 H 6.313331 4.961272 4.304802 0.000000 40 H 4.772318 4.302513 4.961640 2.476285 0.000000 41 H 8.282500 8.912021 10.207927 7.435125 5.520496 42 H 11.139543 12.328477 14.018864 11.670252 9.568376 43 H 9.752532 11.227377 13.208234 11.612178 9.289561 44 H 6.104490 7.196560 9.144546 8.332111 6.129133 45 H 4.867304 5.597893 7.417388 6.702364 4.608806 46 H 5.841189 6.920695 8.502589 6.433851 4.101132 47 H 5.377514 6.973716 8.877799 7.576793 5.193303 48 H 6.718779 8.144233 9.964331 8.141992 5.754795 41 42 43 44 45 41 H 0.000000 42 H 4.292593 0.000000 43 H 4.960064 2.532375 0.000000 44 H 4.464943 5.974873 4.524873 0.000000 45 H 4.596602 7.216093 6.088214 1.773065 0.000000 46 H 3.534032 6.426740 6.081249 4.799930 4.427844 47 H 4.935657 6.912312 6.014182 4.958478 4.833722 48 H 3.591572 5.169466 4.571659 4.449324 4.750627 46 47 48 46 H 0.000000 47 H 1.777491 0.000000 48 H 1.774637 1.773002 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): 0.2281379 0.0714756 0.0646385 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 3103.1099694527 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-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= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3270 439. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1117 589. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44360131 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93051 -24.72242 -24.71215 -19.15410 -14.42686 Alpha occ. eigenvalues -- -14.36227 -14.35709 -14.34508 -14.33096 -10.28368 Alpha occ. eigenvalues -- -10.27992 -10.27706 -10.27301 -10.25704 -10.24511 Alpha occ. eigenvalues -- -10.24177 -10.24022 -10.24001 -10.23662 -10.23352 Alpha occ. eigenvalues -- -10.22682 -10.22229 -10.22084 -10.21829 -10.21780 Alpha occ. eigenvalues -- -10.21168 -10.21108 -10.20945 -10.20834 -10.20597 Alpha occ. eigenvalues -- -10.18613 -7.99164 -5.95546 -5.95182 -5.94900 Alpha occ. eigenvalues -- -1.22915 -1.22458 -1.08099 -1.03920 -0.98363 Alpha occ. eigenvalues -- -0.91644 -0.90900 -0.88112 -0.87937 -0.84726 Alpha occ. eigenvalues -- -0.82659 -0.81425 -0.80198 -0.77888 -0.76833 Alpha occ. eigenvalues -- -0.75875 -0.74272 -0.73361 -0.67728 -0.66319 Alpha occ. eigenvalues -- -0.64757 -0.63487 -0.62999 -0.62743 -0.60804 Alpha occ. eigenvalues -- -0.59752 -0.59396 -0.56391 -0.56182 -0.54487 Alpha occ. eigenvalues -- -0.53967 -0.53673 -0.52327 -0.51676 -0.50044 Alpha occ. eigenvalues -- -0.49230 -0.48181 -0.47799 -0.47246 -0.46526 Alpha occ. eigenvalues -- -0.46359 -0.46150 -0.45193 -0.44476 -0.44249 Alpha occ. eigenvalues -- -0.43873 -0.43476 -0.43237 -0.42803 -0.42550 Alpha occ. eigenvalues -- -0.41919 -0.41023 -0.40466 -0.40290 -0.38612 Alpha occ. eigenvalues -- -0.38497 -0.38055 -0.38020 -0.37370 -0.36991 Alpha occ. eigenvalues -- -0.36529 -0.35853 -0.35469 -0.35048 -0.34350 Alpha occ. eigenvalues -- -0.33886 -0.33541 -0.30325 -0.30286 -0.29270 Alpha occ. eigenvalues -- -0.28825 -0.28695 -0.28488 -0.27353 -0.26854 Alpha occ. eigenvalues -- -0.26345 -0.24588 -0.23496 Alpha virt. eigenvalues -- -0.06817 -0.03771 -0.02510 -0.01900 -0.00610 Alpha virt. eigenvalues -- 0.00261 0.00629 0.02672 0.02883 0.04801 Alpha virt. eigenvalues -- 0.07482 0.08114 0.09285 0.09754 0.10065 Alpha virt. eigenvalues -- 0.11385 0.11875 0.12640 0.12822 0.13438 Alpha virt. eigenvalues -- 0.14358 0.14436 0.14688 0.15090 0.16100 Alpha virt. eigenvalues -- 0.16160 0.16557 0.17070 0.17186 0.17309 Alpha virt. eigenvalues -- 0.17759 0.18721 0.19111 0.19865 0.20501 Alpha virt. eigenvalues -- 0.21810 0.22067 0.22230 0.22752 0.23933 Alpha virt. eigenvalues -- 0.24218 0.25051 0.25844 0.26082 0.27000 Alpha virt. eigenvalues -- 0.28106 0.29435 0.29530 0.30332 0.30930 Alpha virt. eigenvalues -- 0.32024 0.32385 0.33236 0.34096 0.35609 Alpha virt. eigenvalues -- 0.36213 0.37822 0.38176 0.38990 0.39472 Alpha virt. eigenvalues -- 0.41887 0.42662 0.43633 0.45744 0.46996 Alpha virt. eigenvalues -- 0.47817 0.48389 0.49008 0.49701 0.50292 Alpha virt. eigenvalues -- 0.50738 0.51704 0.52101 0.52281 0.52858 Alpha virt. eigenvalues -- 0.53546 0.53676 0.54119 0.54862 0.55111 Alpha virt. eigenvalues -- 0.55609 0.56038 0.56340 0.57183 0.57335 Alpha virt. eigenvalues -- 0.57581 0.57775 0.58028 0.58648 0.58932 Alpha virt. eigenvalues -- 0.59051 0.59561 0.59784 0.60796 0.61280 Alpha virt. eigenvalues -- 0.62145 0.62447 0.63338 0.64247 0.64461 Alpha virt. eigenvalues -- 0.64736 0.64806 0.65131 0.66136 0.66990 Alpha virt. eigenvalues -- 0.68669 0.69068 0.69564 0.70332 0.71171 Alpha virt. eigenvalues -- 0.71411 0.72637 0.73102 0.74284 0.75427 Alpha virt. eigenvalues -- 0.76172 0.76329 0.77086 0.77220 0.77539 Alpha virt. eigenvalues -- 0.78252 0.78500 0.78610 0.79152 0.80351 Alpha virt. eigenvalues -- 0.80702 0.80885 0.81215 0.81654 0.82709 Alpha virt. eigenvalues -- 0.82772 0.83089 0.83764 0.84487 0.85158 Alpha virt. eigenvalues -- 0.85476 0.85946 0.86522 0.86891 0.87354 Alpha virt. eigenvalues -- 0.87735 0.88169 0.88938 0.89444 0.90514 Alpha virt. eigenvalues -- 0.91216 0.91339 0.92584 0.92839 0.93359 Alpha virt. eigenvalues -- 0.94375 0.95204 0.95592 0.96791 0.97248 Alpha virt. eigenvalues -- 0.98674 0.99133 1.00364 1.00947 1.01257 Alpha virt. eigenvalues -- 1.01811 1.03699 1.05644 1.07267 1.08474 Alpha virt. eigenvalues -- 1.09531 1.09985 1.10229 1.10812 1.12042 Alpha virt. eigenvalues -- 1.12934 1.13674 1.15415 1.15995 1.16662 Alpha virt. eigenvalues -- 1.18354 1.18993 1.19645 1.19966 1.21367 Alpha virt. eigenvalues -- 1.22042 1.22565 1.23833 1.26172 1.26822 Alpha virt. eigenvalues -- 1.27052 1.27635 1.28273 1.29762 1.30906 Alpha virt. eigenvalues -- 1.32620 1.32979 1.33591 1.34811 1.34934 Alpha virt. eigenvalues -- 1.35814 1.36108 1.36826 1.37404 1.37780 Alpha virt. eigenvalues -- 1.37969 1.38695 1.39679 1.39864 1.41543 Alpha virt. eigenvalues -- 1.42275 1.42666 1.43352 1.45016 1.45997 Alpha virt. eigenvalues -- 1.46325 1.47624 1.48682 1.49117 1.49584 Alpha virt. eigenvalues -- 1.50223 1.51305 1.52101 1.52617 1.53503 Alpha virt. eigenvalues -- 1.54529 1.56495 1.58371 1.59769 1.61600 Alpha virt. eigenvalues -- 1.63060 1.65494 1.66138 1.67219 1.68660 Alpha virt. eigenvalues -- 1.69118 1.72309 1.73923 1.74190 1.75173 Alpha virt. eigenvalues -- 1.76062 1.76673 1.77012 1.77992 1.78708 Alpha virt. eigenvalues -- 1.79511 1.79599 1.81134 1.81314 1.82053 Alpha virt. eigenvalues -- 1.82471 1.83320 1.83725 1.85079 1.85655 Alpha virt. eigenvalues -- 1.86179 1.87356 1.87743 1.88794 1.89869 Alpha virt. eigenvalues -- 1.90922 1.91037 1.92028 1.92483 1.92736 Alpha virt. eigenvalues -- 1.93097 1.93203 1.93648 1.94218 1.95524 Alpha virt. eigenvalues -- 1.95634 1.96041 1.96418 1.97245 1.97518 Alpha virt. eigenvalues -- 1.99460 2.00090 2.01572 2.01882 2.03961 Alpha virt. eigenvalues -- 2.04462 2.05552 2.05818 2.06082 2.06929 Alpha virt. eigenvalues -- 2.08423 2.08887 2.09597 2.10350 2.10547 Alpha virt. eigenvalues -- 2.10934 2.12604 2.13235 2.14206 2.14943 Alpha virt. eigenvalues -- 2.15672 2.17017 2.20006 2.21072 2.21939 Alpha virt. eigenvalues -- 2.22253 2.23400 2.23591 2.25420 2.25881 Alpha virt. eigenvalues -- 2.26522 2.27198 2.27994 2.28745 2.29229 Alpha virt. eigenvalues -- 2.29786 2.31200 2.31537 2.31896 2.32574 Alpha virt. eigenvalues -- 2.33729 2.34149 2.35212 2.35518 2.36272 Alpha virt. eigenvalues -- 2.38381 2.38687 2.39386 2.39658 2.40157 Alpha virt. eigenvalues -- 2.40443 2.41993 2.43261 2.44142 2.45238 Alpha virt. eigenvalues -- 2.46488 2.47959 2.48247 2.48859 2.49373 Alpha virt. eigenvalues -- 2.49755 2.50526 2.50792 2.52469 2.53190 Alpha virt. eigenvalues -- 2.54754 2.56254 2.56709 2.56975 2.58140 Alpha virt. eigenvalues -- 2.58367 2.59112 2.60467 2.61359 2.61989 Alpha virt. eigenvalues -- 2.62449 2.63823 2.64165 2.64548 2.65133 Alpha virt. eigenvalues -- 2.65361 2.67832 2.68055 2.69111 2.69473 Alpha virt. eigenvalues -- 2.70655 2.72217 2.73526 2.74499 2.74706 Alpha virt. eigenvalues -- 2.76251 2.77433 2.78725 2.80156 2.81150 Alpha virt. eigenvalues -- 2.81831 2.82768 2.83560 2.85535 2.87265 Alpha virt. eigenvalues -- 2.88280 2.89807 2.90525 2.92030 2.93102 Alpha virt. eigenvalues -- 2.94929 2.96109 3.00725 3.02509 3.04629 Alpha virt. eigenvalues -- 3.04696 3.05520 3.06746 3.07589 3.11274 Alpha virt. eigenvalues -- 3.12717 3.16489 3.16741 3.18528 3.20142 Alpha virt. eigenvalues -- 3.21854 3.24357 3.25139 3.28343 3.32145 Alpha virt. eigenvalues -- 3.34968 3.35251 3.37515 3.38623 3.44748 Alpha virt. eigenvalues -- 3.45847 3.46584 3.47150 3.48271 3.50136 Alpha virt. eigenvalues -- 3.51199 3.55317 3.56883 3.75513 3.77652 Alpha virt. eigenvalues -- 3.82019 3.94057 4.01399 4.03568 4.03856 Alpha virt. eigenvalues -- 4.07873 4.09401 4.11128 4.13050 4.13867 Alpha virt. eigenvalues -- 4.16780 4.20114 4.22292 4.24764 4.29277 Alpha virt. eigenvalues -- 4.31635 4.35918 4.38301 4.41198 4.42352 Alpha virt. eigenvalues -- 4.43050 4.45499 4.50962 4.61656 4.62514 Alpha virt. eigenvalues -- 4.65999 4.73583 4.83694 4.89106 5.26296 Alpha virt. eigenvalues -- 5.69618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339497 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101647 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.090792 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.235062 -0.002240 0.002884 5 N -0.000006 -0.000012 0.000000 -0.002240 6.671092 0.287332 6 N -0.000003 -0.000001 0.000000 0.002884 0.287332 6.796046 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075025 -0.065525 8 N -0.081035 0.000000 0.000000 -0.014174 -0.000020 -0.000041 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000307 -0.111039 0.465760 11 C 0.000000 -0.000013 0.000000 0.000632 0.386744 -0.101657 12 C 0.001221 -0.006749 0.000000 -0.056282 0.250960 -0.050723 13 C 0.001305 0.001563 -0.000029 0.225392 -0.048026 -0.002251 14 C -0.054782 -0.007208 0.000000 -0.044952 0.003517 0.000008 15 C 0.000493 -0.000124 0.000000 -0.005902 -0.000079 0.000000 16 C 0.298563 0.000254 0.000000 -0.009559 0.000098 -0.000044 17 C 0.306329 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075094 0.000000 0.000000 0.000427 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004047 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000272 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000192 -0.059664 0.003454 -0.045616 -0.003449 -0.000051 27 C 0.000003 0.002800 -0.038820 -0.008154 0.000915 0.000021 28 C 0.000000 -0.000045 0.289655 0.000740 -0.000009 0.000001 29 C 0.000000 0.002828 -0.043778 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042419 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278676 0.000107 0.002937 -0.000945 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005626 -0.049077 33 H 0.000000 -0.000064 0.000000 0.000023 -0.042886 0.003730 34 H 0.001035 0.000001 0.000000 0.278217 -0.000778 0.003281 35 H -0.002071 0.016415 0.000000 0.003514 0.000008 -0.000002 36 H -0.029800 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000103 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000849 0.016915 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001098 0.000000 0.000000 0.000000 43 H 0.000000 0.000021 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015251 0.000000 0.003272 -0.031451 0.003029 45 H -0.000662 0.000122 0.000000 -0.002174 -0.033651 0.005009 46 H 0.000127 -0.000005 0.000000 0.011784 -0.000001 0.000000 47 H 0.003011 -0.000002 0.000000 0.000163 0.000001 0.000000 48 H -0.000252 0.000045 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081035 0.000000 0.000000 0.000000 0.001221 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006749 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014174 0.000000 0.000307 0.000632 -0.056282 5 N -0.075025 -0.000020 0.000000 -0.111039 0.386744 0.250960 6 N -0.065525 -0.000041 0.000000 0.465760 -0.101657 -0.050723 7 N 6.753892 0.000000 0.000000 0.451867 0.506034 0.005807 8 N 0.000000 6.963262 0.000000 0.000000 -0.000003 -0.005123 9 N 0.000000 0.000000 6.733244 0.000000 0.000000 0.000000 10 C 0.451867 0.000000 0.000000 4.690051 -0.116106 0.008074 11 C 0.506034 -0.000003 0.000000 -0.116106 4.684768 -0.036817 12 C 0.005807 -0.005123 0.000000 0.008074 -0.036817 5.035939 13 C -0.000001 -0.003317 0.000000 0.000278 -0.003521 0.330371 14 C 0.000000 -0.056970 0.000000 0.000005 0.000103 -0.062230 15 C 0.000000 -0.005218 0.000000 0.000000 0.000000 0.004653 16 C 0.000000 0.405526 0.000000 0.000001 -0.000009 -0.007876 17 C 0.000000 -0.099123 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399796 0.000000 0.000000 0.000000 0.000011 19 C 0.000000 0.000000 0.900646 0.000000 0.000000 0.000000 20 C 0.000000 -0.061720 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004728 -0.000095 0.000000 0.000000 0.000000 22 C 0.000000 -0.000115 -0.000147 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.102974 0.000000 0.000000 0.000000 24 C 0.000000 0.000637 -0.000071 0.000000 0.000000 0.000000 25 C 0.000000 -0.007553 -0.000095 0.000000 0.000000 -0.000004 26 C -0.000193 0.000054 0.000000 -0.000035 0.003863 -0.060745 27 C -0.000164 -0.000005 0.000000 0.000049 0.002095 0.000543 28 C -0.000015 0.000000 0.000000 0.000002 0.000000 -0.000024 29 C 0.000000 0.000000 0.000000 0.000000 -0.000068 0.000004 30 C 0.000003 0.000000 0.000000 0.000000 -0.000285 -0.000075 31 C 0.000031 0.000005 0.000000 0.000001 -0.000021 -0.001629 32 H -0.042829 0.000000 0.000000 0.398179 0.006076 -0.000151 33 H -0.031301 0.000000 0.000000 0.005321 0.384629 0.001964 34 H 0.000006 0.050202 0.000000 0.000029 0.000062 -0.003011 35 H 0.000000 0.004153 0.000000 0.000000 -0.000002 -0.001695 36 H 0.000000 0.004482 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000003 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000562 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000541 0.000000 0.000000 0.000000 40 H 0.000000 0.011386 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000003 0.000000 0.000028 -0.000025 0.000481 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000005 44 H 0.000097 0.000164 0.000000 -0.000226 -0.000938 0.358808 45 H -0.000215 0.002885 0.000000 0.000049 0.004311 0.369485 46 H 0.000000 0.004400 0.000000 0.000000 0.000000 0.000410 47 H 0.000000 -0.000333 0.000000 0.000000 0.000000 -0.000067 48 H 0.000000 0.000132 0.000000 0.000000 0.000000 0.000064 13 14 15 16 17 18 1 S 0.001305 -0.054782 0.000493 0.298563 0.306329 -0.075094 2 F 0.001563 -0.007208 -0.000124 0.000254 0.000000 0.000000 3 F -0.000029 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.225392 -0.044952 -0.005902 -0.009559 -0.000033 0.000427 5 N -0.048026 0.003517 -0.000079 0.000098 0.000000 -0.000001 6 N -0.002251 0.000008 0.000000 -0.000044 0.000001 -0.000003 7 N -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003317 -0.056970 -0.005218 0.405526 -0.099123 0.399796 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000278 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003521 0.000103 0.000000 -0.000009 0.000000 0.000000 12 C 0.330371 -0.062230 0.004653 -0.007876 -0.000061 0.000011 13 C 4.900214 0.325911 -0.036318 -0.025354 -0.000046 0.000279 14 C 0.325911 5.132971 0.355584 0.318274 0.002421 0.004634 15 C -0.036318 0.355584 4.955653 -0.052354 -0.000019 0.000069 16 C -0.025354 0.318274 -0.052354 5.120056 -0.062460 -0.052780 17 C -0.000046 0.002421 -0.000019 -0.062460 5.398309 0.510058 18 C 0.000279 0.004634 0.000069 -0.052780 0.510058 4.720749 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C -0.000020 -0.000138 0.000007 0.012001 -0.071365 0.330577 21 C 0.000000 0.000002 0.000000 -0.000077 -0.018891 -0.046047 22 C 0.000000 0.000000 0.000000 0.000002 0.000173 0.006484 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000598 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000198 0.006707 25 C 0.000006 -0.000020 -0.000003 -0.000128 0.010664 -0.041838 26 C 0.290771 -0.046581 -0.009423 0.005281 0.000001 0.000005 27 C -0.036471 0.000706 0.001169 -0.000100 0.000000 0.000000 28 C 0.005218 -0.000018 0.000003 0.000001 0.000000 0.000000 29 C -0.000187 0.000016 0.000011 0.000000 0.000000 0.000000 30 C 0.006623 -0.000140 -0.000112 -0.000001 0.000000 0.000000 31 C -0.057442 -0.004095 -0.002332 0.000198 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000228 0.000008 0.000000 0.000000 0.000000 0.000000 34 H -0.027991 -0.007990 0.000448 -0.005308 0.000389 0.000178 35 H -0.027793 0.358669 -0.034580 -0.033674 0.000029 0.000032 36 H 0.000001 -0.000042 0.000001 0.001951 0.360483 -0.006519 37 H 0.000000 0.000000 0.000000 -0.000003 0.005187 -0.011432 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000175 39 H 0.000000 0.000000 0.000000 0.000000 0.000001 -0.000168 40 H -0.000028 -0.000008 0.000000 -0.000236 0.000376 -0.012434 41 H -0.014905 0.000457 0.000035 -0.000007 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000131 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.029274 0.001099 -0.000123 0.000281 0.000001 -0.000011 45 H -0.033254 -0.009986 0.000077 0.006620 -0.000117 0.000516 46 H -0.006920 -0.033880 0.382190 -0.008361 -0.000005 0.000036 47 H 0.004259 -0.028791 0.379547 -0.003163 -0.000107 -0.000025 48 H -0.008163 -0.028525 0.377969 0.005334 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004047 0.000272 0.000001 -0.000001 0.000017 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 0.000074 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000004 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.061720 0.004728 -0.000115 -0.000011 0.000637 9 N 0.900646 0.000013 -0.000095 -0.000147 -0.102974 -0.000071 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000021 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000020 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000138 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012001 -0.000077 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071365 -0.018891 0.000173 -0.000002 -0.000198 18 C 0.000000 0.330577 -0.046047 0.006484 0.000598 0.006707 19 C 4.711613 0.001088 0.005149 -0.041795 0.217763 -0.041691 20 C 0.001088 4.818554 0.527153 -0.023100 -0.023621 -0.023512 21 C 0.005149 0.527153 4.962616 0.497079 -0.033553 -0.049724 22 C -0.041795 -0.023100 0.497079 4.858862 0.526156 -0.028545 23 C 0.217763 -0.023621 -0.033553 0.526156 4.906472 0.523912 24 C -0.041691 -0.023512 -0.049724 -0.028545 0.523912 4.879781 25 C 0.004825 0.484665 -0.061669 -0.048101 -0.031531 0.478138 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000816 -0.000006 0.000000 0.000000 0.000026 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006368 0.002760 0.000065 0.000000 0.000002 37 H -0.000217 -0.036162 0.367517 -0.034171 0.003684 0.000553 38 H -0.006611 0.003059 -0.030085 0.373823 -0.041804 0.004444 39 H -0.006741 0.003125 0.000552 0.004486 -0.042263 0.374695 40 H -0.000202 -0.039117 0.005149 0.000524 0.003796 -0.037065 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000033 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 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 25 26 27 28 29 30 1 S 0.000054 -0.000192 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059664 0.002800 -0.000045 0.002828 -0.042419 3 F 0.000000 0.003454 -0.038820 0.289655 -0.043778 0.003255 4 O -0.000102 -0.045616 -0.008154 0.000740 -0.000005 -0.000064 5 N 0.000000 -0.003449 0.000915 -0.000009 0.000010 -0.000006 6 N 0.000004 -0.000051 0.000021 0.000001 0.000000 0.000000 7 N 0.000000 -0.000193 -0.000164 -0.000015 0.000000 0.000003 8 N -0.007553 0.000054 -0.000005 0.000000 0.000000 0.000000 9 N -0.000095 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000035 0.000049 0.000002 0.000000 0.000000 11 C 0.000000 0.003863 0.002095 0.000000 -0.000068 -0.000285 12 C -0.000004 -0.060745 0.000543 -0.000024 0.000004 -0.000075 13 C 0.000006 0.290771 -0.036471 0.005218 -0.000187 0.006623 14 C -0.000020 -0.046581 0.000706 -0.000018 0.000016 -0.000140 15 C -0.000003 -0.009423 0.001169 0.000003 0.000011 -0.000112 16 C -0.000128 0.005281 -0.000100 0.000001 0.000000 -0.000001 17 C 0.010664 0.000001 0.000000 0.000000 0.000000 0.000000 18 C -0.041838 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004825 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.484665 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061669 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.048101 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031531 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.478138 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.988853 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.217257 0.421585 -0.000386 -0.025577 -0.063347 27 C 0.000000 0.421585 5.149887 0.439561 -0.077385 -0.037317 28 C 0.000000 -0.000386 0.439561 4.546411 0.485107 -0.005644 29 C 0.000000 -0.025577 -0.077385 0.485107 5.050339 0.433827 30 C 0.000000 -0.063347 -0.037317 -0.005644 0.433827 5.012585 31 C 0.000000 0.402867 -0.027254 -0.045311 -0.021448 0.500901 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000749 -0.000323 -0.000037 0.000074 0.000855 34 H 0.000351 0.006194 0.000132 -0.000007 0.000000 0.000003 35 H 0.000000 -0.009443 -0.000293 0.000010 -0.000017 0.000256 36 H -0.000189 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005171 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000592 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030762 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371712 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033489 0.363696 -0.038277 0.006108 -0.000254 42 H 0.000000 -0.000054 0.006060 -0.034004 0.366756 -0.033211 43 H 0.000000 0.006014 0.000242 0.003301 -0.031244 0.361344 44 H 0.000000 -0.009505 -0.000129 0.000008 -0.000015 0.000149 45 H 0.000000 0.005152 -0.000093 0.000001 0.000000 0.000000 46 H -0.000009 -0.001634 0.000461 -0.000001 -0.000001 0.000004 47 H 0.000000 0.000078 0.000014 0.000001 0.000000 0.000000 48 H 0.000000 0.007957 0.000300 -0.000093 -0.000017 -0.000025 31 32 33 34 35 36 1 S -0.000028 0.000000 0.000000 0.001035 -0.002071 -0.029800 2 F 0.278676 0.000000 -0.000064 0.000001 0.016415 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002937 0.000003 0.000023 0.278217 0.003514 0.000000 5 N -0.000945 0.005626 -0.042886 -0.000778 0.000008 0.000000 6 N -0.000014 -0.049077 0.003730 0.003281 -0.000002 0.000000 7 N 0.000031 -0.042829 -0.031301 0.000006 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.050202 0.004153 0.004482 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398179 0.005321 0.000029 0.000000 0.000000 11 C -0.000021 0.006076 0.384629 0.000062 -0.000002 0.000000 12 C -0.001629 -0.000151 0.001964 -0.003011 -0.001695 0.000000 13 C -0.057442 0.000002 -0.000228 -0.027991 -0.027793 0.000001 14 C -0.004095 0.000000 0.000008 -0.007990 0.358669 -0.000042 15 C -0.002332 0.000000 0.000000 0.000448 -0.034580 0.000001 16 C 0.000198 0.000000 0.000000 -0.005308 -0.033674 0.001951 17 C 0.000000 0.000000 0.000000 0.000389 0.000029 0.360483 18 C 0.000000 0.000000 0.000000 0.000178 0.000032 -0.006519 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000816 0.000003 -0.006368 21 C 0.000000 0.000000 0.000000 -0.000006 0.000000 0.002760 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000065 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000026 0.000000 0.000002 25 C 0.000000 0.000000 0.000000 0.000351 0.000000 -0.000189 26 C 0.402867 0.000000 0.000749 0.006194 -0.009443 0.000000 27 C -0.027254 0.000001 -0.000323 0.000132 -0.000293 0.000000 28 C -0.045311 0.000000 -0.000037 -0.000007 0.000010 0.000000 29 C -0.021448 0.000000 0.000074 0.000000 -0.000017 0.000000 30 C 0.500901 0.000000 0.000855 0.000003 0.000256 0.000000 31 C 4.677822 0.000000 0.001842 -0.000117 0.002224 0.000000 32 H 0.000000 0.553869 -0.000147 -0.000001 0.000000 0.000000 33 H 0.001842 -0.000147 0.518848 -0.000003 0.000000 0.000000 34 H -0.000117 -0.000001 -0.000003 0.365641 -0.000016 -0.000003 35 H 0.002224 0.000000 0.000000 -0.000016 0.591359 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.499564 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002070 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001454 0.000000 -0.000007 41 H 0.005342 0.000000 0.000004 -0.000327 -0.000025 0.000000 42 H 0.003981 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030558 0.000000 0.000012 0.000000 0.000002 0.000000 44 H 0.000330 0.000006 0.001012 0.000083 0.000967 0.000000 45 H 0.000153 -0.000017 -0.000106 0.002762 0.000189 -0.000001 46 H 0.000045 0.000000 0.000000 -0.000046 0.005052 0.000000 47 H 0.000069 0.000000 0.000000 -0.000040 -0.003168 0.000000 48 H 0.001662 0.000000 0.000000 -0.000034 -0.003420 0.000000 37 38 39 40 41 42 1 S -0.000047 0.000000 0.000000 0.000057 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000849 -0.001098 4 O 0.000000 0.000000 0.000000 0.000103 0.016915 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 6 N 0.000000 0.000000 0.000000 -0.000005 0.000004 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000003 0.000001 0.000000 0.011386 0.000003 0.000000 9 N -0.000001 0.000562 0.000541 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000028 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000481 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014905 0.000006 14 C 0.000000 0.000000 0.000000 -0.000008 0.000457 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000035 0.000000 16 C -0.000003 0.000000 0.000000 -0.000236 -0.000007 0.000000 17 C 0.005187 0.000004 0.000001 0.000376 0.000000 0.000000 18 C -0.011432 -0.000175 -0.000168 -0.012434 0.000000 0.000000 19 C -0.000217 -0.006611 -0.006741 -0.000202 0.000000 0.000000 20 C -0.036162 0.003059 0.003125 -0.039117 0.000000 0.000000 21 C 0.367517 -0.030085 0.000552 0.005149 0.000000 0.000000 22 C -0.034171 0.373823 0.004486 0.000524 0.000000 0.000000 23 C 0.003684 -0.041804 -0.042263 0.003796 0.000000 0.000000 24 C 0.000553 0.004444 0.374695 -0.037065 0.000000 0.000000 25 C 0.005171 0.000592 -0.030762 0.371712 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033489 -0.000054 27 C 0.000000 0.000000 0.000000 0.000000 0.363696 0.006060 28 C 0.000000 0.000000 0.000000 0.000000 -0.038277 -0.034004 29 C 0.000000 0.000000 0.000000 0.000000 0.006108 0.366756 30 C 0.000000 0.000000 0.000000 0.000000 -0.000254 -0.033211 31 C 0.000000 0.000000 0.000000 0.000000 0.005342 0.003981 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000000 34 H 0.000000 0.000000 -0.000001 0.001454 -0.000327 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002070 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.580423 -0.005128 0.000016 -0.000149 0.000000 0.000000 38 H -0.005128 0.568131 -0.000149 0.000015 0.000000 0.000000 39 H 0.000016 -0.000149 0.569350 -0.005042 0.000000 0.000000 40 H -0.000149 0.000015 -0.005042 0.571283 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559128 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.566604 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005759 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000066 0.000058 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000109 -0.000662 0.000127 0.003011 -0.000252 2 F 0.000021 0.015251 0.000122 -0.000005 -0.000002 0.000045 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003272 -0.002174 0.011784 0.000163 0.000035 5 N 0.000000 -0.031451 -0.033651 -0.000001 0.000001 0.000000 6 N 0.000000 0.003029 0.005009 0.000000 0.000000 0.000000 7 N 0.000000 0.000097 -0.000215 0.000000 0.000000 0.000000 8 N 0.000000 0.000164 0.002885 0.004400 -0.000333 0.000132 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000226 0.000049 0.000000 0.000000 0.000000 11 C -0.000002 -0.000938 0.004311 0.000000 0.000000 0.000000 12 C 0.000005 0.358808 0.369485 0.000410 -0.000067 0.000064 13 C -0.000131 -0.029274 -0.033254 -0.006920 0.004259 -0.008163 14 C 0.000000 0.001099 -0.009986 -0.033880 -0.028791 -0.028525 15 C 0.000001 -0.000123 0.000077 0.382190 0.379547 0.377969 16 C 0.000000 0.000281 0.006620 -0.008361 -0.003163 0.005334 17 C 0.000000 0.000001 -0.000117 -0.000005 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000516 0.000036 -0.000025 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000033 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 -0.000009 0.000000 0.000000 26 C 0.006014 -0.009505 0.005152 -0.001634 0.000078 0.007957 27 C 0.000242 -0.000129 -0.000093 0.000461 0.000014 0.000300 28 C 0.003301 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031244 -0.000015 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361344 0.000149 0.000000 0.000004 0.000000 -0.000025 31 C -0.030558 0.000330 0.000153 0.000045 0.000069 0.001662 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000012 0.001012 -0.000106 0.000000 0.000000 0.000000 34 H 0.000000 0.000083 0.002762 -0.000046 -0.000040 -0.000034 35 H 0.000002 0.000967 0.000189 0.005052 -0.003168 -0.003420 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000066 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000058 0.000003 -0.000003 42 H -0.005759 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562893 0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.557636 -0.022607 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022607 0.553757 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574585 -0.028495 -0.027027 47 H 0.000000 0.000000 -0.000003 -0.028495 0.582999 -0.027633 48 H -0.000001 -0.000006 -0.000005 -0.027027 -0.027633 0.577563 Mulliken charges: 1 1 S 0.288279 2 F -0.303237 3 F -0.302669 4 O -0.592813 5 N -0.256657 6 N -0.297710 7 N -0.502422 8 N -0.517061 9 N -0.531624 10 C 0.207404 11 C 0.280150 12 C -0.075563 13 C 0.269470 14 C -0.118028 15 C -0.311321 16 C 0.087070 17 C -0.342001 18 C 0.265375 19 C 0.256175 20 C 0.101592 21 C -0.132829 22 C -0.091680 23 C 0.093377 24 C -0.088083 25 C -0.123031 26 C -0.001897 27 C -0.163733 28 C 0.353853 29 C -0.145338 30 C -0.136904 31 C 0.312001 32 H 0.128459 33 H 0.156024 34 H 0.336001 35 H 0.133319 36 H 0.171554 37 H 0.122687 38 H 0.133320 39 H 0.132360 40 H 0.128369 41 H 0.136111 42 H 0.130875 43 H 0.133866 44 H 0.152018 45 H 0.151867 46 H 0.127194 47 H 0.121686 48 H 0.124144 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.288279 2 F -0.303237 3 F -0.302669 4 O -0.256812 5 N -0.256657 6 N -0.297710 7 N -0.502422 8 N -0.517061 9 N -0.531624 10 C 0.335862 11 C 0.436174 12 C 0.228323 13 C 0.269470 14 C 0.015291 15 C 0.061703 16 C 0.087070 17 C -0.170448 18 C 0.265375 19 C 0.256175 20 C 0.101592 21 C -0.010141 22 C 0.041640 23 C 0.093377 24 C 0.044277 25 C 0.005338 26 C -0.001897 27 C -0.027622 28 C 0.353853 29 C -0.014463 30 C -0.003037 31 C 0.312001 Electronic spatial extent (au): = 100098.0574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.9481 Y= 1.0050 Z= -3.3209 Tot= 11.4848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.1453 YY= -187.8764 ZZ= -233.7103 XY= -88.6392 XZ= -83.8750 YZ= -7.1283 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0987 YY= 19.3676 ZZ= -26.4663 XY= -88.6392 XZ= -83.8750 YZ= -7.1283 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -290.7124 YYY= -4963.9948 ZZZ= -3909.0876 XYY= -921.3760 XXY= -1670.1601 XXZ= -1207.0555 XZZ= -948.2102 YZZ= -1559.2275 YYZ= -1185.6903 XYZ= -516.0483 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4114.9959 YYYY= -91465.2916 ZZZZ= -59145.4939 XXXY= -2146.8246 XXXZ= -2776.3634 YYYX= -10866.9030 YYYZ= -26755.4030 ZZZX= -11963.2862 ZZZY= -23913.6188 XXYY= -16069.3614 XXZZ= -10858.8843 YYZZ= -21588.6195 XXYZ= -8415.0146 YYXZ= -4600.3821 ZZXY= -5051.2725 N-N= 3.103109969453D+03 E-N=-1.040703327083D+04 KE= 1.781552842433D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001253089 -0.000670674 0.000687180 2 9 0.001420021 -0.000552992 -0.000339092 3 9 0.003008307 -0.000940731 -0.001617894 4 8 0.002528241 -0.000877943 0.003823685 5 7 0.001734024 0.001947436 -0.001721193 6 7 0.000419302 0.001409301 -0.001484521 7 7 0.002671271 -0.000071869 0.001362558 8 7 0.002247654 0.000102783 -0.000688313 9 7 0.001217080 -0.000651425 0.001029864 10 6 0.003421018 0.000228831 0.002132691 11 6 -0.005711885 -0.002301398 -0.001041232 12 6 -0.003178970 -0.000699843 0.000029144 13 6 -0.001981287 0.000501075 -0.000695439 14 6 -0.000282614 0.000293235 -0.000050177 15 6 0.000049496 -0.000146467 -0.000573343 16 6 -0.001848314 0.000671636 0.000140467 17 6 -0.000497416 -0.000117909 0.000423133 18 6 -0.000505539 0.000377370 -0.000172437 19 6 -0.001863553 0.001064897 -0.001729585 20 6 -0.000314428 -0.000037315 -0.000234801 21 6 -0.001055921 0.000542329 0.001153763 22 6 -0.000462607 -0.000035688 0.001708717 23 6 -0.000322954 0.000171359 -0.000210314 24 6 0.001788447 -0.000535622 -0.001040327 25 6 0.000771465 -0.000132029 -0.000417102 26 6 -0.000116938 0.000231461 0.000216194 27 6 0.000804494 0.000056053 -0.000413734 28 6 -0.003900397 0.001167075 0.002284921 29 6 0.000474364 -0.000003513 -0.000644365 30 6 -0.000318185 0.000173469 -0.000084939 31 6 -0.000930200 0.000356049 0.000217836 32 1 -0.000000275 -0.000043466 0.000082968 33 1 -0.000086090 -0.000382265 0.000690661 34 1 -0.001268385 -0.000447106 -0.002330338 35 1 0.000712304 -0.000345872 0.000191385 36 1 -0.000136466 0.000262821 -0.000399247 37 1 0.000684272 -0.000482723 -0.000082460 38 1 -0.000416498 0.000234718 -0.000567354 39 1 -0.000475720 0.000170637 -0.000273548 40 1 0.000192407 -0.000318704 0.000434942 41 1 -0.000306450 -0.000064312 -0.000404264 42 1 -0.000408777 0.000022205 0.000374882 43 1 0.000548829 -0.000271530 -0.000017260 44 1 0.000657381 -0.000601015 0.000399219 45 1 -0.000405869 0.000179573 -0.000715337 46 1 -0.000465245 0.000052560 0.000043039 47 1 0.000845838 0.000771716 -0.000112433 48 1 -0.000188322 -0.000256177 0.000633803 ------------------------------------------------------------------- Cartesian Forces: Max 0.005711885 RMS 0.001195497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004734132 RMS 0.000732474 Search for a local minimum. Step number 1 out of a maximum of 270 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 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-8.39063048D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05239837 RMS(Int)= 0.00066134 Iteration 2 RMS(Cart)= 0.00106851 RMS(Int)= 0.00000890 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00060 0.00000 -0.00205 -0.00205 3.31820 R2 3.26605 -0.00098 0.00000 -0.00315 -0.00315 3.26290 R3 2.58080 -0.00148 0.00000 -0.00285 -0.00285 2.57795 R4 2.54733 0.00353 0.00000 0.00635 0.00635 2.55368 R5 2.66511 0.00203 0.00000 0.00462 0.00462 2.66973 R6 1.84942 -0.00183 0.00000 -0.00354 -0.00354 1.84589 R7 2.57336 0.00148 0.00000 0.00245 0.00245 2.57581 R8 2.55869 -0.00281 0.00000 -0.00541 -0.00541 2.55327 R9 2.73958 0.00250 0.00000 0.00651 0.00651 2.74609 R10 2.50245 0.00042 0.00000 0.00073 0.00074 2.50318 R11 2.57662 0.00028 0.00000 0.00090 0.00091 2.57753 R12 2.49712 0.00473 0.00000 0.00784 0.00784 2.50496 R13 2.46442 0.00081 0.00000 0.00128 0.00128 2.46570 R14 2.61908 0.00050 0.00000 0.00113 0.00113 2.62021 R15 2.19877 0.00172 0.00000 0.00137 0.00137 2.20014 R16 2.04412 0.00004 0.00000 0.00011 0.00011 2.04423 R17 2.04361 -0.00061 0.00000 -0.00169 -0.00169 2.04193 R18 2.95592 -0.00041 0.00000 -0.00156 -0.00156 2.95436 R19 2.06339 -0.00096 0.00000 -0.00278 -0.00278 2.06061 R20 2.06193 -0.00066 0.00000 -0.00191 -0.00191 2.06002 R21 2.98092 -0.00133 0.00000 -0.00523 -0.00523 2.97569 R22 2.89483 0.00048 0.00000 0.00163 0.00163 2.89645 R23 2.91667 -0.00033 0.00000 -0.00118 -0.00118 2.91549 R24 2.85541 -0.00043 0.00000 -0.00136 -0.00136 2.85405 R25 2.06690 -0.00080 0.00000 -0.00233 -0.00233 2.06457 R26 2.06497 -0.00040 0.00000 -0.00116 -0.00116 2.06380 R27 2.06854 -0.00114 0.00000 -0.00331 -0.00331 2.06523 R28 2.06644 -0.00068 0.00000 -0.00196 -0.00196 2.06448 R29 2.59478 0.00015 0.00000 0.00029 0.00029 2.59507 R30 2.04153 -0.00032 0.00000 -0.00088 -0.00088 2.04065 R31 2.78536 -0.00031 0.00000 -0.00087 -0.00087 2.78449 R32 2.70801 -0.00103 0.00000 -0.00255 -0.00255 2.70547 R33 2.65684 0.00087 0.00000 0.00193 0.00193 2.65877 R34 2.65540 0.00108 0.00000 0.00239 0.00238 2.65779 R35 2.62297 -0.00055 0.00000 -0.00114 -0.00114 2.62183 R36 2.05158 -0.00079 0.00000 -0.00223 -0.00223 2.04936 R37 2.65617 0.00093 0.00000 0.00209 0.00209 2.65826 R38 2.05053 -0.00049 0.00000 -0.00139 -0.00139 2.04914 R39 2.65401 0.00076 0.00000 0.00170 0.00170 2.65571 R40 2.62538 -0.00065 0.00000 -0.00136 -0.00136 2.62401 R41 2.05057 -0.00037 0.00000 -0.00105 -0.00105 2.04952 R42 2.04823 -0.00041 0.00000 -0.00115 -0.00115 2.04708 R43 2.64475 0.00028 0.00000 0.00063 0.00063 2.64538 R44 2.64429 -0.00029 0.00000 -0.00062 -0.00062 2.64367 R45 2.62626 -0.00029 0.00000 -0.00060 -0.00059 2.62567 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00021 0.00000 -0.00045 -0.00045 2.62531 R48 2.63520 -0.00037 0.00000 -0.00081 -0.00081 2.63438 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04820 R50 2.62310 0.00001 0.00000 0.00002 0.00002 2.62312 R51 2.04993 -0.00055 0.00000 -0.00155 -0.00155 2.04838 A1 1.55686 0.00043 0.00000 0.00123 0.00124 1.55811 A2 1.86811 -0.00136 0.00000 -0.00847 -0.00847 1.85964 A3 1.90870 -0.00036 0.00000 -0.00231 -0.00232 1.90639 A4 2.10113 0.00171 0.00000 0.00726 0.00727 2.10840 A5 2.27278 -0.00135 0.00000 -0.00494 -0.00493 2.26785 A6 1.78377 0.00237 0.00000 0.00880 0.00880 1.79257 A7 1.78482 0.00107 0.00000 0.00628 0.00628 1.79110 A8 1.96765 -0.00109 0.00000 -0.00387 -0.00386 1.96379 A9 2.01550 -0.00254 0.00000 -0.01049 -0.01049 2.00501 A10 2.12060 0.00119 0.00000 0.00474 0.00474 2.12534 A11 2.14705 0.00135 0.00000 0.00577 0.00576 2.15282 A12 1.93197 -0.00054 0.00000 -0.00226 -0.00227 1.92971 A13 2.14624 -0.00020 0.00000 -0.00183 -0.00183 2.14441 A14 2.20494 0.00075 0.00000 0.00407 0.00408 2.20902 A15 1.97666 -0.00090 0.00000 -0.00381 -0.00382 1.97284 A16 1.90161 0.00002 0.00000 -0.00262 -0.00263 1.89899 A17 1.84991 0.00079 0.00000 0.00792 0.00792 1.85784 A18 1.92311 0.00038 0.00000 -0.00007 -0.00008 1.92303 A19 1.91395 0.00001 0.00000 0.00099 0.00099 1.91494 A20 1.89585 -0.00027 0.00000 -0.00215 -0.00215 1.89370 A21 1.92172 0.00014 0.00000 -0.00141 -0.00146 1.92026 A22 1.92211 -0.00082 0.00000 -0.00782 -0.00785 1.91426 A23 1.86406 0.00074 0.00000 0.01020 0.01022 1.87427 A24 1.91004 -0.00011 0.00000 -0.00473 -0.00475 1.90529 A25 1.91563 -0.00046 0.00000 -0.00076 -0.00075 1.91488 A26 1.92995 0.00053 0.00000 0.00483 0.00484 1.93479 A27 1.94793 0.00039 0.00000 0.00000 -0.00002 1.94790 A28 1.93787 -0.00153 0.00000 -0.01235 -0.01235 1.92552 A29 1.88237 0.00040 0.00000 0.00402 0.00403 1.88640 A30 1.91027 0.00076 0.00000 0.00207 0.00203 1.91230 A31 1.89765 -0.00035 0.00000 0.00238 0.00237 1.90002 A32 1.88612 0.00034 0.00000 0.00436 0.00436 1.89048 A33 1.92399 0.00018 0.00000 0.00169 0.00168 1.92567 A34 1.92724 -0.00036 0.00000 -0.00322 -0.00322 1.92401 A35 1.93097 0.00016 0.00000 0.00140 0.00140 1.93237 A36 1.89727 0.00000 0.00000 -0.00083 -0.00083 1.89644 A37 1.89421 0.00003 0.00000 0.00209 0.00208 1.89629 A38 1.88926 -0.00001 0.00000 -0.00112 -0.00112 1.88814 A39 1.97935 0.00031 0.00000 0.00148 0.00147 1.98082 A40 2.13042 0.00119 0.00000 0.00481 0.00478 2.13519 A41 2.17305 -0.00150 0.00000 -0.00594 -0.00597 2.16708 A42 1.93257 -0.00030 0.00000 -0.00157 -0.00158 1.93099 A43 2.10673 -0.00023 0.00000 -0.00157 -0.00157 2.10516 A44 2.24360 0.00054 0.00000 0.00322 0.00322 2.24681 A45 1.98827 0.00065 0.00000 0.00274 0.00273 1.99100 A46 2.08721 -0.00016 0.00000 -0.00070 -0.00070 2.08651 A47 2.20761 -0.00049 0.00000 -0.00199 -0.00200 2.20561 A48 2.11780 -0.00051 0.00000 -0.00207 -0.00207 2.11573 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00060 0.00000 0.00249 0.00249 2.07178 A51 2.11159 -0.00034 0.00000 -0.00136 -0.00136 2.11023 A52 2.09601 0.00044 0.00000 0.00236 0.00236 2.09836 A53 2.07542 -0.00010 0.00000 -0.00096 -0.00096 2.07446 A54 2.09440 -0.00061 0.00000 -0.00255 -0.00255 2.09185 A55 2.10054 -0.00026 0.00000 -0.00225 -0.00225 2.09829 A56 2.08821 0.00087 0.00000 0.00480 0.00480 2.09301 A57 2.09713 -0.00046 0.00000 -0.00195 -0.00195 2.09518 A58 2.10074 -0.00080 0.00000 -0.00330 -0.00330 2.09744 A59 2.08532 0.00126 0.00000 0.00525 0.00525 2.09057 A60 2.09591 -0.00091 0.00000 -0.00392 -0.00392 2.09199 A61 2.08823 0.00089 0.00000 0.00470 0.00470 2.09293 A62 2.09905 0.00001 0.00000 -0.00079 -0.00079 2.09826 A63 2.10982 -0.00001 0.00000 0.00009 0.00009 2.10992 A64 2.08094 0.00038 0.00000 0.00231 0.00231 2.08325 A65 2.09240 -0.00038 0.00000 -0.00242 -0.00242 2.08998 A66 2.10196 0.00127 0.00000 0.00501 0.00501 2.10697 A67 2.14143 -0.00088 0.00000 -0.00353 -0.00353 2.13789 A68 2.03966 -0.00039 0.00000 -0.00145 -0.00145 2.03821 A69 2.09578 -0.00020 0.00000 -0.00078 -0.00078 2.09500 A70 2.08856 0.00030 0.00000 0.00163 0.00162 2.09018 A71 2.09883 -0.00010 0.00000 -0.00082 -0.00083 2.09800 A72 2.07182 -0.00064 0.00000 -0.00259 -0.00259 2.06923 A73 2.07506 0.00009 0.00000 0.00034 0.00034 2.07540 A74 2.13630 0.00055 0.00000 0.00225 0.00225 2.13856 A75 2.06308 -0.00035 0.00000 -0.00159 -0.00159 2.06149 A76 2.09698 0.00057 0.00000 0.00328 0.00328 2.10026 A77 2.12313 -0.00022 0.00000 -0.00169 -0.00169 2.12144 A78 2.08072 -0.00004 0.00000 -0.00019 -0.00019 2.08053 A79 2.12286 -0.00025 0.00000 -0.00161 -0.00161 2.12125 A80 2.07960 0.00030 0.00000 0.00180 0.00180 2.08141 A81 2.08367 -0.00085 0.00000 -0.00343 -0.00343 2.08024 A82 2.04869 0.00043 0.00000 0.00167 0.00167 2.05036 A83 2.15083 0.00043 0.00000 0.00175 0.00175 2.15258 A84 3.13962 0.00012 0.00000 0.00679 0.00679 3.14642 A85 3.14442 -0.00014 0.00000 -0.00791 -0.00791 3.13650 D1 -0.00067 -0.00001 0.00000 -0.00229 -0.00230 -0.00298 D2 3.11304 0.00013 0.00000 0.01114 0.01119 3.12423 D3 0.00675 0.00001 0.00000 0.00135 0.00136 0.00811 D4 -3.11108 -0.00006 0.00000 -0.00190 -0.00189 -3.11298 D5 1.16727 0.00090 0.00000 0.06040 0.06040 1.22767 D6 -0.94057 0.00148 0.00000 0.07223 0.07221 -0.86836 D7 -3.03695 0.00086 0.00000 0.06470 0.06472 -2.97223 D8 0.00300 0.00001 0.00000 0.00014 0.00014 0.00314 D9 3.11201 -0.00002 0.00000 0.00046 0.00046 3.11247 D10 -0.00497 0.00006 0.00000 0.00217 0.00216 -0.00281 D11 -3.13905 0.00013 0.00000 0.00459 0.00458 -3.13447 D12 -3.10975 0.00001 0.00000 0.00149 0.00149 -3.10826 D13 0.03935 0.00008 0.00000 0.00391 0.00391 0.04326 D14 -1.57429 0.00008 0.00000 0.00770 0.00771 -1.56658 D15 2.56207 0.00020 0.00000 0.01235 0.01234 2.57442 D16 0.52486 0.00009 0.00000 0.01197 0.01197 0.53683 D17 1.52704 0.00008 0.00000 0.00824 0.00825 1.53528 D18 -0.61978 0.00020 0.00000 0.01289 0.01288 -0.60690 D19 -2.65700 0.00009 0.00000 0.01251 0.01250 -2.64449 D20 -0.00019 -0.00007 0.00000 -0.00238 -0.00237 -0.00257 D21 3.13313 -0.00001 0.00000 -0.00037 -0.00038 3.13275 D22 -0.00267 0.00010 0.00000 0.00364 0.00363 0.00096 D23 -3.13585 0.00004 0.00000 0.00160 0.00160 -3.13425 D24 0.00447 -0.00008 0.00000 -0.00330 -0.00332 0.00115 D25 3.13824 -0.00016 0.00000 -0.00586 -0.00588 3.13236 D26 -0.00563 0.00000 0.00000 0.00259 0.00259 -0.00304 D27 -3.11855 -0.00019 0.00000 -0.01143 -0.01139 -3.12994 D28 0.01114 0.00001 0.00000 -0.00152 -0.00151 0.00963 D29 3.13872 0.00004 0.00000 0.00134 0.00135 3.14006 D30 0.87197 0.00098 0.00000 0.06285 0.06285 0.93482 D31 2.98704 -0.00002 0.00000 0.04924 0.04923 3.03627 D32 -1.17523 0.00027 0.00000 0.05171 0.05171 -1.12352 D33 3.00687 0.00065 0.00000 0.05670 0.05671 3.06358 D34 -1.16125 -0.00035 0.00000 0.04309 0.04309 -1.11816 D35 0.95967 -0.00006 0.00000 0.04556 0.04557 1.00524 D36 -1.19035 0.00055 0.00000 0.05462 0.05463 -1.13573 D37 0.92472 -0.00045 0.00000 0.04101 0.04101 0.96572 D38 3.04564 -0.00016 0.00000 0.04348 0.04348 3.08912 D39 -1.04384 -0.00045 0.00000 -0.01426 -0.01425 -1.05808 D40 1.09267 -0.00029 0.00000 -0.02041 -0.02038 1.07229 D41 -3.12714 -0.00051 0.00000 -0.01974 -0.01972 3.13632 D42 3.12451 -0.00003 0.00000 -0.00452 -0.00454 3.11997 D43 -1.02217 0.00012 0.00000 -0.01067 -0.01068 -1.03284 D44 1.04121 -0.00009 0.00000 -0.01000 -0.01001 1.03119 D45 1.01225 0.00028 0.00000 -0.00357 -0.00358 1.00867 D46 -3.13442 0.00043 0.00000 -0.00973 -0.00972 3.13904 D47 -1.07105 0.00022 0.00000 -0.00905 -0.00906 -1.08011 D48 -0.02489 -0.00007 0.00000 0.02654 0.02656 0.00167 D49 3.13503 -0.00009 0.00000 0.02454 0.02456 -3.12360 D50 2.05802 0.00028 0.00000 0.03037 0.03037 2.08840 D51 -1.06524 0.00025 0.00000 0.02837 0.02837 -1.03687 D52 -2.11622 0.00018 0.00000 0.02708 0.02706 -2.08916 D53 1.04369 0.00015 0.00000 0.02508 0.02506 1.06875 D54 1.00616 -0.00041 0.00000 0.00043 0.00042 1.00659 D55 3.10286 -0.00053 0.00000 -0.00159 -0.00160 3.10126 D56 -1.08912 -0.00067 0.00000 -0.00417 -0.00418 -1.09330 D57 -1.14610 0.00074 0.00000 0.01471 0.01472 -1.13138 D58 0.95060 0.00062 0.00000 0.01269 0.01270 0.96329 D59 3.04180 0.00048 0.00000 0.01011 0.01012 3.05192 D60 3.08040 0.00010 0.00000 0.00691 0.00691 3.08731 D61 -1.10609 -0.00002 0.00000 0.00489 0.00489 -1.10120 D62 0.98512 -0.00016 0.00000 0.00231 0.00231 0.98743 D63 2.36600 0.00005 0.00000 0.02378 0.02378 2.38978 D64 -0.80664 0.00024 0.00000 0.03889 0.03888 -0.76776 D65 -1.75899 0.00004 0.00000 0.01682 0.01682 -1.74217 D66 1.35155 0.00023 0.00000 0.03192 0.03192 1.38347 D67 0.30489 0.00023 0.00000 0.02334 0.02335 0.32824 D68 -2.86775 0.00043 0.00000 0.03845 0.03845 -2.82930 D69 -0.01140 -0.00002 0.00000 -0.00027 -0.00027 -0.01168 D70 -3.13784 -0.00006 0.00000 -0.00337 -0.00338 -3.14121 D71 3.10407 0.00005 0.00000 0.00322 0.00323 3.10730 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00398 -0.00398 2.88472 D74 -0.25710 -0.00002 0.00000 -0.00178 -0.00178 -0.25888 D75 -0.26883 -0.00001 0.00000 -0.00069 -0.00069 -0.26953 D76 2.86856 0.00003 0.00000 0.00151 0.00150 2.87006 D77 3.12638 0.00006 0.00000 0.00296 0.00296 3.12935 D78 -0.03512 0.00011 0.00000 0.00523 0.00523 -0.02989 D79 -0.01107 0.00002 0.00000 0.00080 0.00080 -0.01027 D80 3.11061 0.00007 0.00000 0.00307 0.00307 3.11369 D81 -3.12909 -0.00006 0.00000 -0.00326 -0.00326 -3.13235 D82 0.00616 -0.00011 0.00000 -0.00552 -0.00553 0.00063 D83 0.00842 -0.00003 0.00000 -0.00113 -0.00113 0.00729 D84 -3.13952 -0.00008 0.00000 -0.00340 -0.00340 3.14026 D85 0.00567 0.00001 0.00000 0.00042 0.00042 0.00609 D86 3.13801 0.00002 0.00000 0.00093 0.00093 3.13894 D87 -3.11624 -0.00005 0.00000 -0.00186 -0.00185 -3.11810 D88 0.01610 -0.00003 0.00000 -0.00135 -0.00135 0.01475 D89 3.14157 -0.00003 0.00000 -0.00143 -0.00143 3.14014 D90 0.00254 -0.00003 0.00000 -0.00135 -0.00135 0.00119 D91 0.00916 -0.00004 0.00000 -0.00189 -0.00189 0.00727 D92 -3.12987 -0.00004 0.00000 -0.00181 -0.00181 -3.13168 D93 3.13901 0.00002 0.00000 0.00110 0.00110 3.14011 D94 -0.00067 0.00006 0.00000 0.00297 0.00297 0.00230 D95 -0.00515 0.00002 0.00000 0.00102 0.00102 -0.00413 D96 3.13836 0.00006 0.00000 0.00289 0.00289 3.14125 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00019 D98 -3.13561 0.00005 0.00000 0.00249 0.00248 -3.13313 D99 3.13926 -0.00003 0.00000 -0.00165 -0.00165 3.13761 D100 0.00405 0.00001 0.00000 0.00062 0.00061 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00181 -0.00182 -3.12787 D102 0.00933 0.00012 0.00000 0.00458 0.00458 0.01391 D103 -0.00175 -0.00001 0.00000 0.00005 0.00005 -0.00170 D104 3.13364 0.00014 0.00000 0.00644 0.00644 3.14008 D105 -0.01417 0.00009 0.00000 0.00424 0.00424 -0.00994 D106 3.12518 0.00004 0.00000 0.00177 0.00176 3.12694 D107 -3.13805 0.00005 0.00000 0.00224 0.00224 -3.13581 D108 0.00130 0.00000 0.00000 -0.00023 -0.00023 0.00107 D109 -3.14020 -0.00003 0.00000 -0.00117 -0.00117 -3.14137 D110 0.00108 0.00000 0.00000 0.00005 0.00005 0.00113 D111 0.00763 -0.00017 0.00000 -0.00761 -0.00760 0.00003 D112 -3.13427 -0.00014 0.00000 -0.00639 -0.00638 -3.14066 D113 3.14145 0.00003 0.00000 0.00125 0.00125 -3.14049 D114 -0.00156 0.00004 0.00000 0.00177 0.00178 0.00022 D115 0.00017 0.00000 0.00000 0.00002 0.00003 0.00020 D116 3.14035 0.00001 0.00000 0.00055 0.00055 3.14090 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00087 -0.00087 3.14128 D119 -3.14081 -0.00002 0.00000 -0.00074 -0.00074 -3.14155 D120 0.00199 -0.00003 0.00000 -0.00141 -0.00141 0.00058 D121 3.13930 -0.00005 0.00000 -0.00212 -0.00213 3.13717 D122 -0.00010 0.00001 0.00000 0.00031 0.00031 0.00022 D123 -0.00347 -0.00003 0.00000 -0.00147 -0.00148 -0.00495 D124 3.14032 0.00002 0.00000 0.00096 0.00096 3.14128 Item Value Threshold Converged? Maximum Force 0.004734 0.000002 NO RMS Force 0.000732 0.000001 NO Maximum Displacement 0.196672 0.000006 NO RMS Displacement 0.052460 0.000004 NO Predicted change in Energy=-4.407630D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005854 7.912607 6.676338 2 9 0 -1.972923 10.876108 2.815479 3 9 0 2.358485 9.343339 -0.099557 4 8 0 1.067015 8.380530 4.451774 5 7 0 1.121587 11.182606 5.106780 6 7 0 2.134557 10.891578 5.971143 7 7 0 2.727487 12.601078 4.606856 8 7 0 -0.498839 7.372982 6.486564 9 7 0 3.811361 4.301019 12.012756 10 6 0 3.067995 11.768036 5.631799 11 6 0 1.500192 12.201732 4.304529 12 6 0 -0.110028 10.411427 5.117022 13 6 0 -0.065171 9.174352 4.162145 14 6 0 -1.374621 8.322067 4.358416 15 6 0 -1.403110 7.099567 3.417698 16 6 0 -1.489961 7.860161 5.791714 17 6 0 -2.205953 7.226747 8.044215 18 6 0 -0.877437 7.012145 7.770696 19 6 0 3.013634 4.759905 11.299619 20 6 0 0.122861 6.441418 8.689853 21 6 0 -0.126109 6.347093 10.071395 22 6 0 0.814612 5.795312 10.929003 23 6 0 2.039253 5.328397 10.418097 24 6 0 2.303414 5.424978 9.041190 25 6 0 1.353032 5.975878 8.191834 26 6 0 0.065932 9.646653 2.709896 27 6 0 1.168956 9.272920 1.933165 28 6 0 1.281576 9.722606 0.623337 29 6 0 0.331617 10.545834 0.031809 30 6 0 -0.771925 10.928021 0.793071 31 6 0 -0.881712 10.476327 2.101017 32 1 0 4.020800 11.811756 6.142146 33 1 0 0.859081 12.614721 3.539034 34 1 0 0.898056 7.960098 5.317123 35 1 0 -2.231912 8.960875 4.133510 36 1 0 -2.753686 7.006961 8.948535 37 1 0 -1.055614 6.722087 10.485495 38 1 0 0.612155 5.730341 11.992312 39 1 0 3.247019 5.065968 8.644964 40 1 0 1.555400 6.042212 7.129706 41 1 0 1.931714 8.633490 2.356473 42 1 0 0.455533 10.876281 -0.992983 43 1 0 -1.546109 11.569054 0.387265 44 1 0 -0.937574 11.067141 4.844562 45 1 0 -0.256780 10.077883 6.144429 46 1 0 -0.525226 6.471737 3.584642 47 1 0 -2.299926 6.502446 3.600835 48 1 0 -1.412219 7.416537 2.372257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.975492 0.000000 3 F 8.759901 5.441315 0.000000 4 O 4.664322 4.259882 4.827991 0.000000 5 N 5.494741 3.862641 5.658512 2.878132 0.000000 6 N 5.982924 5.179753 6.269018 3.123058 1.363058 7 N 7.689975 5.317745 5.735795 4.538088 2.200205 8 N 2.571445 5.284098 7.444702 2.758156 4.363809 9 N 9.380583 12.699593 13.200150 9.018997 10.113537 10 C 7.269596 5.842777 6.263466 4.107502 2.099256 11 C 6.657816 4.004632 5.320061 3.848494 1.351135 12 C 4.130542 2.997233 5.869161 2.439780 1.453168 13 C 4.069494 2.889464 4.905585 1.412758 2.516707 14 C 2.863798 3.043312 5.903609 2.444120 3.869599 15 C 3.721364 3.866474 5.617401 2.968451 5.089038 16 C 1.755915 4.264642 7.191483 2.933318 4.281117 17 C 1.726654 6.380583 9.572621 4.994915 5.945577 18 C 2.557070 6.378439 8.823068 4.082722 5.337162 19 C 8.218789 11.586817 12.303588 7.986941 9.120427 20 C 4.000937 7.652912 9.522230 4.755302 6.026171 21 C 4.719129 8.750487 10.890314 6.094141 7.041757 22 C 6.096233 9.970663 11.687650 6.978650 7.938228 23 C 6.792055 10.231054 11.262447 6.771837 7.957636 24 C 6.322116 9.314579 9.945343 5.597028 7.072948 25 C 5.004751 7.998714 9.005436 4.455582 6.056496 26 C 5.308055 2.383199 3.638794 2.374736 3.036217 27 C 6.463527 3.635944 2.356246 2.673975 3.704184 28 C 7.635245 4.089965 1.351352 4.062528 4.717887 29 C 7.888115 3.628884 2.360391 4.976489 5.175409 30 C 6.978251 2.352705 3.620423 4.822604 4.717868 31 C 5.658462 1.364193 4.077384 3.703506 3.680577 32 H 8.053731 6.918588 6.914856 4.832754 3.142172 33 H 6.847647 3.400963 5.117567 4.336439 2.139554 34 H 4.134033 4.796234 5.778116 0.976801 3.237093 35 H 2.857241 2.339316 6.255946 3.364671 4.138756 36 H 2.458997 7.293441 10.651803 6.058491 6.871160 37 H 4.441898 8.770776 11.426739 6.607707 7.318949 38 H 6.790571 10.834012 12.740357 8.005630 8.797572 39 H 7.146836 9.746201 9.775072 5.772485 7.378988 40 H 4.950652 7.377545 7.987779 3.588534 5.541126 41 H 6.600037 4.526170 2.591930 2.280785 3.836468 42 H 8.920933 4.516832 2.601797 6.020636 6.143661 43 H 7.419764 2.560969 4.520693 5.789243 5.435050 44 H 4.193361 2.285962 6.187068 3.374988 2.078999 45 H 3.539598 3.829389 6.809296 2.738343 2.048664 46 H 4.217606 4.699567 5.489554 2.632611 5.217393 47 H 3.456241 4.455630 6.592750 3.948112 5.989868 48 H 4.616370 3.532630 4.903125 3.376430 5.299158 6 7 8 9 10 6 N 0.000000 7 N 2.266106 0.000000 8 N 4.425037 6.424599 0.000000 9 N 9.096606 11.176454 7.652031 0.000000 10 C 1.324628 1.363970 5.724458 9.850154 0.000000 11 C 2.212809 1.325569 5.663411 11.277390 2.099462 12 C 2.449128 3.620267 3.355439 10.013268 3.493595 13 C 3.325679 4.442877 2.972529 10.020428 4.324790 14 C 4.638707 5.932871 2.489331 10.082270 5.764811 15 C 5.780529 6.981587 3.210981 10.435401 6.832834 16 C 4.728510 6.455002 1.304792 8.914756 6.005998 17 C 6.047201 8.064597 2.315578 7.779285 7.365975 18 C 5.230726 7.364886 1.386555 6.879688 6.539098 19 C 8.170854 10.313048 6.506238 1.164264 9.013380 20 C 5.589474 7.835583 2.471599 5.406295 6.811634 21 C 6.524954 8.781602 3.747317 4.843446 7.700580 22 C 7.231498 9.484044 4.893818 3.519651 8.295272 23 C 7.122743 9.334671 5.106779 2.595921 8.089246 24 C 6.271955 8.446276 4.263034 3.516730 7.241748 25 C 5.450354 7.657315 2.879110 4.842311 6.560790 26 C 4.057681 4.405787 4.444296 11.364297 4.695760 27 C 4.456198 4.544698 5.208143 11.545574 4.848901 28 C 5.540136 5.122957 6.562625 12.865158 5.697348 29 C 6.216576 5.558352 7.240201 13.951682 6.351491 30 C 5.938130 5.439665 6.717792 13.813218 6.234091 31 C 4.924244 4.880585 5.386127 12.585783 5.452991 32 H 2.105678 2.157036 6.344168 9.535150 1.081759 33 H 3.242101 2.152063 6.165040 12.232644 3.158456 34 H 3.248114 5.038848 1.914057 8.167479 4.394092 35 H 5.115716 6.170152 3.325930 10.968953 6.181750 36 H 6.917371 8.954752 3.358512 7.733784 8.219521 37 H 6.923960 9.134155 4.089635 5.646374 8.125522 38 H 8.075305 10.306630 5.851994 3.504040 9.107196 39 H 6.505738 8.564702 4.900251 3.499379 7.350437 40 H 5.019367 7.124415 2.530707 5.653786 6.108742 41 H 4.266842 4.630252 4.955212 10.749287 4.673785 42 H 7.163686 6.284496 8.314298 14.954762 7.176902 43 H 6.722051 6.093738 7.476981 14.720016 6.988182 44 H 3.276888 3.980219 4.066383 10.941472 4.141929 45 H 2.531920 4.199583 2.737177 9.184726 3.764775 46 H 5.683733 7.013836 3.038765 9.723740 6.719589 47 H 6.674389 7.967451 3.511293 10.628006 7.788827 48 H 6.132496 7.000720 4.214699 11.398748 7.045032 11 12 13 14 15 11 C 0.000000 12 C 2.541288 0.000000 13 C 3.411109 1.563379 0.000000 14 C 4.829002 2.557363 1.574666 0.000000 15 C 5.936980 3.940581 2.578569 1.542812 0.000000 16 C 5.477406 2.977983 2.532316 1.510299 2.494394 17 C 7.243704 4.806616 4.842168 3.933949 4.697382 18 C 6.678267 4.380185 4.284455 3.688732 4.385495 19 C 10.324852 8.939881 8.939235 8.951317 9.333077 20 C 7.369486 5.346057 5.291921 4.953851 5.527871 21 C 8.377254 6.408189 6.551057 6.172312 6.816790 22 C 9.240990 7.479479 7.614611 7.372235 7.939715 23 C 9.214610 7.652320 7.639170 7.572076 7.999531 24 C 8.306956 6.788850 6.593413 6.621891 6.940190 25 C 7.341257 5.591879 5.336659 5.257356 5.625955 26 C 3.335924 2.531816 1.532737 2.558777 3.024354 27 C 3.782992 3.615099 2.549733 3.640845 3.680058 28 C 4.443539 4.754391 3.825895 4.792464 4.679351 29 C 4.729028 5.106124 4.370135 5.155184 5.133253 30 C 4.372093 4.404716 3.863355 4.457120 4.684455 31 C 3.675045 3.113838 2.571016 3.159058 3.661696 32 H 3.143625 4.480573 5.250853 6.668597 7.684149 33 H 1.080540 2.878146 3.616441 4.907922 5.962312 34 H 4.402201 2.658060 1.932924 2.493031 3.105430 35 H 4.945806 2.752051 2.177420 1.092523 2.159576 36 H 8.163817 5.767132 5.902138 4.969961 5.694101 37 H 8.646560 6.582239 6.854148 6.340568 7.086396 38 H 10.088087 8.348876 8.580880 8.303053 8.914038 39 H 8.532872 7.231187 6.924240 7.094803 7.285845 40 H 6.776752 5.090637 4.609010 4.632797 4.863104 41 H 4.088213 3.866575 2.746003 3.877708 3.821018 42 H 5.559836 6.153706 5.453717 6.205719 6.096903 43 H 5.002519 5.076714 4.709299 5.132482 5.401879 44 H 2.742560 1.090426 2.193041 2.821841 4.241971 45 H 3.314048 1.090116 2.186900 2.742681 4.197559 46 H 6.119919 4.247556 2.801659 2.178054 1.092118 47 H 6.886069 4.730180 3.528212 2.177415 1.092872 48 H 5.925699 4.266006 2.847482 2.183169 1.092474 16 17 18 19 20 16 C 0.000000 17 C 2.446961 0.000000 18 C 2.238456 1.373252 0.000000 19 C 7.760861 6.627749 5.715446 0.000000 20 C 3.607386 2.541056 1.473491 4.242044 0.000000 21 C 4.739740 3.034634 2.509981 3.726350 1.406962 22 C 5.997199 4.415293 3.783995 2.458683 2.431001 23 C 6.345755 5.221190 4.283786 1.431671 2.810375 24 C 5.556880 4.957290 3.775059 2.459112 2.431337 25 C 4.170577 3.775294 2.495236 3.727535 1.406440 26 C 3.887153 6.282704 5.782929 10.312739 6.785032 27 C 4.894296 7.274736 6.586015 10.559385 7.400308 28 C 6.153231 8.570975 7.943090 11.900060 8.785072 29 C 6.611164 9.036275 8.592970 12.947344 9.583920 30 C 5.908787 8.266496 8.002028 12.757886 9.126303 31 C 4.564596 6.901811 6.644233 11.509364 7.791175 32 H 6.790168 7.963204 7.048486 8.794459 7.108112 33 H 5.761806 7.662987 7.232656 11.250196 8.073576 34 H 2.436771 4.196392 3.173486 7.106839 3.779236 35 H 2.124077 4.278025 4.342957 9.824308 5.714270 36 H 3.505776 1.079866 2.215320 6.621090 2.943005 37 H 4.849273 2.745507 2.736059 4.590396 2.166082 38 H 6.884943 5.076261 4.656603 2.681170 3.413396 39 H 6.195767 5.896166 4.643607 2.682412 3.413831 40 H 3.790697 4.048114 2.696356 4.599884 2.155364 41 H 4.909866 7.172840 6.311411 9.805869 6.941818 42 H 7.675548 10.103146 9.670079 13.966460 10.655327 43 H 6.554930 8.827226 8.702160 13.646803 9.900054 44 H 3.389240 5.157054 5.000887 9.851956 6.108036 45 H 2.561919 3.941756 3.525437 8.096448 4.455018 46 H 2.780217 4.825213 4.235462 8.658797 5.146272 47 H 2.701737 4.503007 4.435201 9.515337 5.636641 48 H 3.448991 5.730371 5.439914 10.312306 6.574142 21 22 23 24 25 21 C 0.000000 22 C 1.387411 0.000000 23 C 2.418003 1.406692 0.000000 24 C 2.795389 2.432594 1.405340 0.000000 25 C 2.420415 2.795460 2.417929 1.388569 0.000000 26 C 8.069426 9.107528 9.053049 7.931844 6.721819 27 C 8.744624 9.651136 9.397381 8.161966 7.076391 28 C 10.131213 11.038499 10.761993 9.506525 8.445426 29 C 10.891842 11.897461 11.747879 10.548939 9.408177 30 C 10.367703 11.471657 11.484757 10.381361 9.153188 31 C 9.008242 10.135223 10.208185 9.155717 7.895959 32 H 7.905592 8.330140 8.015250 7.221136 6.736147 33 H 9.106344 10.055743 10.089839 9.168001 8.121993 34 H 5.123846 6.015518 5.852189 4.719168 3.522513 35 H 6.820905 8.092022 8.422220 7.560230 6.183205 36 H 2.932644 4.257122 5.286725 5.299577 4.301263 37 H 1.084472 2.133859 3.394867 3.879636 3.408708 38 H 2.148334 1.084360 2.162480 3.415072 3.879796 39 H 3.879945 3.415462 2.161381 1.084562 2.149523 40 H 3.402052 3.878709 3.399583 2.143427 1.083268 41 H 8.305557 9.098980 8.713495 7.424161 6.438106 42 H 11.969641 12.964526 12.786710 11.567887 10.448938 43 H 11.093586 12.248973 12.345778 11.289771 10.029952 44 H 7.089226 8.239100 8.535748 7.742720 6.509383 45 H 5.418204 6.510026 6.789229 6.049409 4.858992 46 H 6.500215 7.496156 7.387821 6.234648 4.999995 47 H 6.827720 7.993899 8.165900 7.207575 5.890555 48 H 7.878738 8.989163 9.000474 7.889671 6.602241 26 27 28 29 30 26 C 0.000000 27 C 1.399874 0.000000 28 C 2.416048 1.389442 0.000000 29 C 2.837475 2.436514 1.389255 0.000000 30 C 2.453187 2.793956 2.387195 1.394056 0.000000 31 C 1.398971 2.383610 2.726068 2.399713 1.388093 32 H 5.666479 5.682801 6.505779 7.249059 7.236283 33 H 3.182135 3.720547 4.128453 4.105988 3.611848 34 H 3.214736 3.639789 5.028434 5.911128 5.662547 35 H 2.788737 4.062608 5.024554 5.089963 4.142433 36 H 7.337495 8.350875 9.641939 10.077238 9.263567 37 H 8.382774 9.197707 10.570134 11.217175 10.569458 38 H 10.089554 10.679248 12.068136 12.896562 12.423950 39 H 8.144140 8.189325 9.481231 10.616729 10.590930 40 H 5.894508 6.131138 7.480182 8.494728 8.333097 41 H 2.152336 1.081601 2.147700 3.409022 3.875405 42 H 3.921108 3.412049 2.150768 1.083858 2.167791 43 H 3.418906 3.877321 3.385396 2.167761 1.083958 44 H 2.753472 4.016582 4.954911 5.004518 4.057261 45 H 3.476509 4.518344 5.742405 6.158678 5.442898 46 H 3.345854 3.666641 4.754157 5.473123 5.264237 47 H 4.034488 4.742340 5.662339 6.000996 5.459307 48 H 2.696730 3.209584 3.953885 4.279155 3.903117 31 32 33 34 35 31 C 0.000000 32 H 6.492204 0.000000 33 H 3.109820 4.173418 0.000000 34 H 4.454471 5.026674 4.982834 0.000000 35 H 2.872396 7.159507 4.822678 3.492734 0.000000 36 H 7.901221 8.766728 8.588467 5.237446 5.222500 37 H 9.188255 8.398773 9.308196 5.662294 6.836927 38 H 11.072205 9.100928 10.904750 7.043557 8.960237 39 H 9.441485 7.236607 9.421064 4.996813 8.095814 40 H 7.133624 6.351465 7.521680 2.719530 5.642652 41 H 3.372932 5.366281 4.289428 3.207391 4.538813 42 H 3.394263 8.030960 4.870749 6.965442 6.096889 43 H 2.138323 8.010495 4.100244 6.580426 4.615980 44 H 2.806995 5.179155 2.706912 3.639583 2.572404 45 H 4.110775 4.615626 3.803785 2.550116 3.031938 46 H 4.285436 7.464783 6.297193 2.691179 3.067546 47 H 4.478003 8.637048 6.880629 3.911200 2.516395 48 H 3.117263 7.940259 5.791485 3.782204 2.481711 36 37 38 39 40 36 H 0.000000 37 H 2.307996 0.000000 38 H 4.714151 2.456728 0.000000 39 H 6.314117 4.964165 4.311454 0.000000 40 H 4.775678 4.305920 4.963055 2.471970 0.000000 41 H 8.249476 8.868968 10.149823 7.348630 5.444271 42 H 11.140220 12.300258 13.968647 11.594919 9.516092 43 H 9.775801 11.211955 13.169122 11.552221 9.253424 44 H 6.051936 7.121345 9.053918 8.244268 6.056956 45 H 4.850578 5.544760 7.338522 6.606706 4.532263 46 H 5.832996 6.925732 8.516585 6.466288 4.132913 47 H 5.390578 6.999650 8.915898 7.633826 5.246739 48 H 6.724189 8.150710 9.974307 8.159689 5.773114 41 42 43 44 45 41 H 0.000000 42 H 4.292794 0.000000 43 H 4.958889 2.528159 0.000000 44 H 4.510661 6.004507 4.526558 0.000000 45 H 4.606993 7.217165 6.085302 1.769680 0.000000 46 H 3.495445 6.427795 6.103120 4.782800 4.430447 47 H 4.898629 6.915645 6.046966 4.923343 4.840254 48 H 3.558527 5.175246 4.604511 4.434467 4.758895 46 47 48 46 H 0.000000 47 H 1.775039 0.000000 48 H 1.774621 1.770025 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): 0.2275674 0.0721630 0.0651362 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 3108.5485051794 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.044095 -0.015026 0.020588 Rot= 0.999999 0.000623 0.000469 -0.000876 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1106 580. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2981 901. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44384576 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001058429 -0.000415568 -0.000488556 2 9 -0.000192638 -0.000462096 -0.000371276 3 9 0.000925467 -0.000338525 -0.000552846 4 8 0.002394947 0.002246401 -0.002784194 5 7 0.002858586 0.000669166 0.001045169 6 7 -0.000602116 -0.001311088 0.001174287 7 7 0.000917106 0.001498049 -0.000494827 8 7 -0.000814281 -0.001155564 0.001062075 9 7 -0.000115470 -0.000212387 0.000211251 10 6 -0.002395065 -0.000020498 -0.001733611 11 6 -0.000166052 -0.000579529 0.000562713 12 6 -0.000493342 -0.000033746 -0.000265894 13 6 -0.000343684 0.000250956 0.000098032 14 6 0.000464576 -0.000200229 -0.000499612 15 6 -0.000334230 -0.000038487 -0.000139654 16 6 -0.002927203 0.001179551 0.000199914 17 6 0.000406351 0.000036684 -0.000241900 18 6 0.000236982 -0.000260267 0.000776523 19 6 0.000425588 0.000331253 -0.000322824 20 6 0.000160380 -0.000094040 -0.000029679 21 6 -0.000130664 0.000131629 -0.000211056 22 6 0.000360931 -0.000193036 0.000082964 23 6 -0.000509174 -0.000016704 0.000159616 24 6 0.000337218 -0.000201496 0.000164582 25 6 -0.000394955 0.000190366 0.000103264 26 6 0.000194012 -0.000520212 0.000311817 27 6 -0.000038621 -0.000222495 0.000089746 28 6 -0.001395477 0.000529819 0.000943423 29 6 0.000535124 -0.000206471 -0.000296877 30 6 -0.000181707 0.000002725 0.000169556 31 6 -0.000456952 0.000101966 0.000129703 32 1 -0.000208929 -0.000068675 -0.000085939 33 1 0.000288485 0.000216253 0.000040890 34 1 -0.000455185 -0.001068131 0.001447531 35 1 -0.000106960 0.000092948 -0.000085441 36 1 -0.000018761 0.000020288 -0.000098356 37 1 0.000005864 -0.000014792 -0.000039809 38 1 0.000023482 -0.000012059 -0.000064371 39 1 -0.000081513 0.000017656 0.000052379 40 1 0.000057444 -0.000132489 0.000032159 41 1 0.000091021 -0.000120112 0.000115132 42 1 -0.000108818 0.000034684 0.000038891 43 1 0.000024055 0.000013180 -0.000067952 44 1 0.000493798 0.000224561 0.000072053 45 1 0.000345662 0.000114363 -0.000254280 46 1 -0.000045122 0.000006203 -0.000011504 47 1 -0.000078716 -0.000078819 -0.000009481 48 1 -0.000009870 0.000068815 0.000066271 ------------------------------------------------------------------- Cartesian Forces: Max 0.002927203 RMS 0.000711584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002879913 RMS 0.000588725 Search for a local minimum. Step number 2 out of a maximum of 270 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= -2.44D-04 DEPred=-4.41D-04 R= 5.55D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 5.0454D-01 6.7708D-01 Trust test= 5.55D-01 RLast= 2.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00233 0.00384 0.00653 Eigenvalues --- 0.00994 0.01109 0.01161 0.01279 0.01404 Eigenvalues --- 0.01599 0.01605 0.01652 0.01678 0.01738 Eigenvalues --- 0.01918 0.02014 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02128 0.02129 0.02158 Eigenvalues --- 0.02161 0.02162 0.02168 0.02181 0.02192 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04114 0.04292 Eigenvalues --- 0.04632 0.05029 0.05363 0.05507 0.05561 Eigenvalues --- 0.05806 0.06590 0.07189 0.09612 0.12827 Eigenvalues --- 0.15540 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16395 Eigenvalues --- 0.17278 0.17666 0.18601 0.21986 0.22086 Eigenvalues --- 0.22376 0.22845 0.23375 0.23538 0.23653 Eigenvalues --- 0.23812 0.24425 0.24513 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28735 Eigenvalues --- 0.29255 0.30341 0.31888 0.33215 0.34327 Eigenvalues --- 0.34381 0.34468 0.34501 0.34593 0.34707 Eigenvalues --- 0.35272 0.35361 0.35371 0.35388 0.35447 Eigenvalues --- 0.35462 0.35528 0.35760 0.35798 0.35878 Eigenvalues --- 0.35948 0.37744 0.40557 0.41131 0.41864 Eigenvalues --- 0.42337 0.42718 0.43562 0.44761 0.44786 Eigenvalues --- 0.45983 0.46055 0.46078 0.46358 0.46379 Eigenvalues --- 0.47215 0.47523 0.47614 0.48372 0.50377 Eigenvalues --- 0.51627 0.52565 0.52883 0.54393 0.57944 Eigenvalues --- 0.60771 0.63586 1.25352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.78803042D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67073 0.32927 Iteration 1 RMS(Cart)= 0.06487818 RMS(Int)= 0.00101449 Iteration 2 RMS(Cart)= 0.00172629 RMS(Int)= 0.00000864 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000860 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31820 -0.00110 0.00068 -0.00407 -0.00339 3.31481 R2 3.26290 0.00014 0.00104 -0.00244 -0.00141 3.26149 R3 2.57795 -0.00018 0.00094 -0.00256 -0.00163 2.57632 R4 2.55368 0.00113 -0.00209 0.00658 0.00449 2.55818 R5 2.66973 0.00062 -0.00152 0.00474 0.00322 2.67294 R6 1.84589 0.00182 0.00117 -0.00054 0.00062 1.84651 R7 2.57581 -0.00131 -0.00081 0.00033 -0.00047 2.57533 R8 2.55327 0.00017 0.00178 -0.00422 -0.00243 2.55084 R9 2.74609 0.00079 -0.00214 0.00673 0.00459 2.75068 R10 2.50318 0.00018 -0.00024 0.00078 0.00054 2.50372 R11 2.57753 -0.00010 -0.00030 0.00061 0.00031 2.57784 R12 2.50496 -0.00061 -0.00258 0.00579 0.00321 2.50817 R13 2.46570 0.00132 -0.00042 0.00247 0.00206 2.46776 R14 2.62021 0.00028 -0.00037 0.00135 0.00097 2.62118 R15 2.20014 0.00013 -0.00045 0.00120 0.00075 2.20088 R16 2.04423 -0.00023 -0.00004 -0.00034 -0.00038 2.04385 R17 2.04193 -0.00012 0.00055 -0.00160 -0.00105 2.04088 R18 2.95436 0.00057 0.00051 0.00017 0.00069 2.95505 R19 2.06061 -0.00026 0.00092 -0.00278 -0.00187 2.05874 R20 2.06002 -0.00032 0.00063 -0.00219 -0.00156 2.05846 R21 2.97569 0.00228 0.00172 0.00171 0.00343 2.97912 R22 2.89645 -0.00090 -0.00054 -0.00073 -0.00126 2.89519 R23 2.91549 0.00010 0.00039 -0.00072 -0.00033 2.91516 R24 2.85405 0.00167 0.00045 0.00247 0.00292 2.85697 R25 2.06457 0.00015 0.00077 -0.00161 -0.00085 2.06372 R26 2.06380 -0.00004 0.00038 -0.00103 -0.00065 2.06315 R27 2.06523 0.00011 0.00109 -0.00251 -0.00142 2.06381 R28 2.06448 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59507 -0.00045 -0.00009 -0.00045 -0.00055 2.59452 R30 2.04065 -0.00008 0.00029 -0.00087 -0.00058 2.04007 R31 2.78449 0.00026 0.00029 -0.00021 0.00007 2.78457 R32 2.70547 0.00010 0.00084 -0.00193 -0.00109 2.70437 R33 2.65877 -0.00006 -0.00064 0.00150 0.00086 2.65963 R34 2.65779 -0.00012 -0.00079 0.00179 0.00101 2.65879 R35 2.62183 0.00029 0.00038 -0.00053 -0.00015 2.62168 R36 2.04936 -0.00003 0.00073 -0.00188 -0.00114 2.04821 R37 2.65826 -0.00027 -0.00069 0.00131 0.00062 2.65889 R38 2.04914 -0.00007 0.00046 -0.00127 -0.00081 2.04833 R39 2.65571 -0.00013 -0.00056 0.00121 0.00064 2.65635 R40 2.62401 0.00030 0.00045 -0.00070 -0.00025 2.62377 R41 2.04952 -0.00010 0.00034 -0.00104 -0.00070 2.04883 R42 2.04708 -0.00003 0.00038 -0.00100 -0.00062 2.04646 R43 2.64538 -0.00035 -0.00021 -0.00001 -0.00022 2.64516 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64384 R45 2.62567 -0.00027 0.00020 -0.00090 -0.00071 2.62496 R46 2.04393 0.00018 0.00032 -0.00047 -0.00014 2.04379 R47 2.62531 -0.00019 0.00015 -0.00064 -0.00050 2.62481 R48 2.63438 0.00025 0.00027 -0.00028 -0.00001 2.63437 R49 2.04820 -0.00004 0.00036 -0.00098 -0.00061 2.04758 R50 2.62312 0.00005 -0.00001 0.00011 0.00011 2.62322 R51 2.04838 0.00002 0.00051 -0.00124 -0.00073 2.04765 A1 1.55811 0.00066 -0.00041 0.00265 0.00224 1.56034 A2 1.85964 0.00003 0.00279 -0.00685 -0.00406 1.85558 A3 1.90639 0.00097 0.00076 0.00061 0.00137 1.90776 A4 2.10840 -0.00023 -0.00239 0.00547 0.00308 2.11147 A5 2.26785 -0.00074 0.00162 -0.00593 -0.00431 2.26354 A6 1.79257 -0.00178 -0.00290 0.00213 -0.00077 1.79180 A7 1.79110 -0.00167 -0.00207 0.00053 -0.00154 1.78956 A8 1.96379 0.00092 0.00127 -0.00031 0.00097 1.96476 A9 2.00501 0.00205 0.00345 -0.00257 0.00088 2.00589 A10 2.12534 -0.00109 -0.00156 0.00060 -0.00096 2.12438 A11 2.15282 -0.00097 -0.00190 0.00195 0.00005 2.15287 A12 1.92971 0.00042 0.00075 -0.00069 0.00006 1.92977 A13 2.14441 0.00013 0.00060 -0.00067 -0.00007 2.14434 A14 2.20902 -0.00056 -0.00134 0.00131 -0.00004 2.20898 A15 1.97284 0.00082 0.00126 -0.00081 0.00045 1.97329 A16 1.89899 -0.00055 0.00087 -0.00376 -0.00290 1.89609 A17 1.85784 -0.00040 -0.00261 0.00332 0.00071 1.85854 A18 1.92303 0.00024 0.00003 0.00302 0.00305 1.92608 A19 1.91494 -0.00033 -0.00033 -0.00104 -0.00136 1.91358 A20 1.89370 0.00019 0.00071 -0.00078 -0.00007 1.89362 A21 1.92026 -0.00101 0.00048 -0.00303 -0.00255 1.91771 A22 1.91426 0.00211 0.00259 0.00645 0.00905 1.92330 A23 1.87427 -0.00089 -0.00336 0.00030 -0.00306 1.87121 A24 1.90529 0.00013 0.00156 -0.00029 0.00127 1.90656 A25 1.91488 0.00135 0.00025 0.00151 0.00176 1.91663 A26 1.93479 -0.00170 -0.00159 -0.00494 -0.00653 1.92826 A27 1.94790 -0.00061 0.00001 0.00167 0.00164 1.94954 A28 1.92552 0.00288 0.00407 0.00720 0.01126 1.93677 A29 1.88640 -0.00092 -0.00133 -0.00468 -0.00599 1.88041 A30 1.91230 -0.00120 -0.00067 0.00178 0.00107 1.91337 A31 1.90002 0.00052 -0.00078 -0.00321 -0.00399 1.89602 A32 1.89048 -0.00070 -0.00144 -0.00316 -0.00457 1.88590 A33 1.92567 0.00004 -0.00055 0.00161 0.00105 1.92672 A34 1.92401 0.00007 0.00106 -0.00233 -0.00127 1.92274 A35 1.93237 -0.00014 -0.00046 0.00049 0.00003 1.93240 A36 1.89644 -0.00003 0.00027 -0.00069 -0.00041 1.89602 A37 1.89629 0.00004 -0.00069 0.00183 0.00115 1.89744 A38 1.88814 0.00002 0.00037 -0.00093 -0.00056 1.88758 A39 1.98082 -0.00104 -0.00048 -0.00142 -0.00195 1.97887 A40 2.13519 -0.00040 -0.00157 0.00256 0.00093 2.13612 A41 2.16708 0.00144 0.00197 -0.00135 0.00056 2.16764 A42 1.93099 0.00024 0.00052 -0.00098 -0.00047 1.93052 A43 2.10516 -0.00018 0.00052 -0.00177 -0.00124 2.10392 A44 2.24681 -0.00005 -0.00106 0.00271 0.00165 2.24846 A45 1.99100 -0.00077 -0.00090 0.00009 -0.00082 1.99018 A46 2.08651 0.00068 0.00023 0.00129 0.00152 2.08803 A47 2.20561 0.00009 0.00066 -0.00136 -0.00069 2.20492 A48 2.11573 -0.00020 0.00068 -0.00224 -0.00156 2.11417 A49 2.09567 0.00037 0.00014 0.00065 0.00079 2.09646 A50 2.07178 -0.00017 -0.00082 0.00159 0.00077 2.07255 A51 2.11023 0.00008 0.00045 -0.00088 -0.00044 2.10979 A52 2.09836 -0.00007 -0.00078 0.00168 0.00091 2.09927 A53 2.07446 -0.00001 0.00032 -0.00078 -0.00046 2.07400 A54 2.09185 0.00003 0.00084 -0.00203 -0.00119 2.09066 A55 2.09829 0.00000 0.00074 -0.00181 -0.00107 2.09722 A56 2.09301 -0.00003 -0.00158 0.00384 0.00226 2.09527 A57 2.09518 0.00014 0.00064 -0.00122 -0.00058 2.09460 A58 2.09744 -0.00011 0.00109 -0.00299 -0.00190 2.09553 A59 2.09057 -0.00003 -0.00173 0.00421 0.00248 2.09305 A60 2.09199 -0.00001 0.00129 -0.00325 -0.00196 2.09003 A61 2.09293 -0.00002 -0.00155 0.00379 0.00224 2.09517 A62 2.09826 0.00002 0.00026 -0.00054 -0.00028 2.09797 A63 2.10992 0.00010 -0.00003 0.00037 0.00034 2.11026 A64 2.08325 0.00007 -0.00076 0.00223 0.00147 2.08472 A65 2.08998 -0.00016 0.00080 -0.00262 -0.00183 2.08816 A66 2.10697 -0.00086 -0.00165 0.00188 0.00021 2.10718 A67 2.13789 0.00061 0.00116 -0.00120 -0.00006 2.13783 A68 2.03821 0.00024 0.00048 -0.00050 -0.00004 2.03817 A69 2.09500 -0.00013 0.00026 -0.00114 -0.00088 2.09412 A70 2.09018 0.00000 -0.00053 0.00133 0.00080 2.09098 A71 2.09800 0.00012 0.00027 -0.00019 0.00008 2.09809 A72 2.06923 -0.00020 0.00085 -0.00264 -0.00178 2.06745 A73 2.07540 -0.00005 -0.00011 0.00019 0.00008 2.07548 A74 2.13856 0.00025 -0.00074 0.00245 0.00170 2.14026 A75 2.06149 -0.00009 0.00052 -0.00155 -0.00103 2.06046 A76 2.10026 0.00016 -0.00108 0.00330 0.00222 2.10248 A77 2.12144 -0.00007 0.00056 -0.00175 -0.00120 2.12024 A78 2.08053 -0.00001 0.00006 -0.00007 -0.00001 2.08052 A79 2.12125 -0.00007 0.00053 -0.00168 -0.00115 2.12010 A80 2.08141 0.00008 -0.00059 0.00175 0.00116 2.08256 A81 2.08024 0.00028 0.00113 -0.00208 -0.00097 2.07927 A82 2.05036 -0.00002 -0.00055 0.00129 0.00073 2.05108 A83 2.15258 -0.00026 -0.00058 0.00082 0.00024 2.15282 A84 3.14642 -0.00045 -0.00224 -0.01239 -0.01463 3.13179 A85 3.13650 0.00037 0.00261 0.00829 0.01090 3.14740 D1 -0.00298 0.00021 0.00076 0.00988 0.01063 0.00765 D2 3.12423 -0.00024 -0.00368 -0.00573 -0.00942 3.11481 D3 0.00811 -0.00015 -0.00045 -0.00678 -0.00724 0.00088 D4 -3.11298 -0.00004 0.00062 -0.00507 -0.00446 -3.11744 D5 1.22767 0.00032 -0.01989 0.06466 0.04477 1.27244 D6 -0.86836 -0.00054 -0.02378 0.06287 0.03909 -0.82927 D7 -2.97223 0.00085 -0.02131 0.06495 0.04364 -2.92859 D8 0.00314 -0.00007 -0.00004 -0.00249 -0.00253 0.00060 D9 3.11247 0.00001 -0.00015 0.00175 0.00162 3.11409 D10 -0.00281 -0.00003 -0.00071 0.00173 0.00102 -0.00178 D11 -3.13447 0.00009 -0.00151 0.00705 0.00554 -3.12893 D12 -3.10826 -0.00013 -0.00049 -0.00331 -0.00380 -3.11206 D13 0.04326 -0.00001 -0.00129 0.00200 0.00072 0.04398 D14 -1.56658 0.00029 -0.00254 0.01540 0.01286 -1.55372 D15 2.57442 -0.00017 -0.00406 0.01481 0.01075 2.58516 D16 0.53683 0.00010 -0.00394 0.01585 0.01191 0.54874 D17 1.53528 0.00042 -0.00272 0.02083 0.01811 1.55340 D18 -0.60690 -0.00004 -0.00424 0.02023 0.01600 -0.59091 D19 -2.64449 0.00023 -0.00412 0.02128 0.01716 -2.62733 D20 -0.00257 0.00014 0.00078 0.00254 0.00332 0.00076 D21 3.13275 0.00001 0.00012 0.00018 0.00031 3.13306 D22 0.00096 -0.00016 -0.00119 -0.00156 -0.00275 -0.00179 D23 -3.13425 -0.00003 -0.00053 0.00085 0.00032 -3.13392 D24 0.00115 0.00011 0.00109 -0.00017 0.00093 0.00208 D25 3.13236 -0.00002 0.00194 -0.00574 -0.00380 3.12856 D26 -0.00304 -0.00021 -0.00085 -0.01011 -0.01095 -0.01399 D27 -3.12994 0.00026 0.00375 0.00579 0.00951 -3.12043 D28 0.00963 0.00009 0.00050 0.00478 0.00527 0.01490 D29 3.14006 0.00008 -0.00044 0.00615 0.00570 -3.13742 D30 0.93482 -0.00109 -0.02070 0.03713 0.01643 0.95126 D31 3.03627 0.00096 -0.01621 0.04301 0.02680 3.06307 D32 -1.12352 -0.00021 -0.01703 0.03767 0.02064 -1.10288 D33 3.06358 -0.00106 -0.01867 0.03391 0.01524 3.07882 D34 -1.11816 0.00099 -0.01419 0.03979 0.02560 -1.09256 D35 1.00524 -0.00018 -0.01500 0.03445 0.01944 1.02468 D36 -1.13573 -0.00088 -0.01799 0.03417 0.01618 -1.11954 D37 0.96572 0.00117 -0.01350 0.04005 0.02654 0.99227 D38 3.08912 0.00000 -0.01432 0.03471 0.02039 3.10951 D39 -1.05808 0.00025 0.00469 0.00095 0.00564 -1.05244 D40 1.07229 0.00032 0.00671 0.00941 0.01614 1.08842 D41 3.13632 0.00057 0.00649 0.00691 0.01340 -3.13346 D42 3.11997 0.00011 0.00149 0.00088 0.00237 3.12234 D43 -1.03284 0.00018 0.00352 0.00934 0.01286 -1.01998 D44 1.03119 0.00042 0.00330 0.00684 0.01013 1.04132 D45 1.00867 -0.00057 0.00118 0.00233 0.00350 1.01216 D46 3.13904 -0.00050 0.00320 0.01078 0.01399 -3.13015 D47 -1.08011 -0.00026 0.00298 0.00828 0.01125 -1.06886 D48 0.00167 0.00035 -0.00875 -0.05190 -0.06064 -0.05897 D49 -3.12360 0.00010 -0.00809 -0.06572 -0.07380 3.08579 D50 2.08840 -0.00063 -0.01000 -0.05451 -0.06452 2.02388 D51 -1.03687 -0.00088 -0.00934 -0.06834 -0.07768 -1.11455 D52 -2.08916 -0.00067 -0.00891 -0.05706 -0.06598 -2.15514 D53 1.06875 -0.00092 -0.00825 -0.07089 -0.07914 0.98962 D54 1.00659 0.00118 -0.00014 0.01278 0.01264 1.01922 D55 3.10126 0.00121 0.00053 0.01146 0.01198 3.11324 D56 -1.09330 0.00119 0.00138 0.00911 0.01049 -1.08281 D57 -1.13138 -0.00123 -0.00485 0.00127 -0.00357 -1.13495 D58 0.96329 -0.00120 -0.00418 -0.00005 -0.00423 0.95906 D59 3.05192 -0.00122 -0.00333 -0.00239 -0.00572 3.04620 D60 3.08731 0.00001 -0.00228 0.00594 0.00367 3.09098 D61 -1.10120 0.00004 -0.00161 0.00462 0.00301 -1.09819 D62 0.98743 0.00002 -0.00076 0.00228 0.00152 0.98894 D63 2.38978 -0.00003 -0.00783 0.00660 -0.00124 2.38854 D64 -0.76776 -0.00055 -0.01280 -0.01069 -0.02351 -0.79127 D65 -1.74217 0.00032 -0.00554 0.01472 0.00920 -1.73297 D66 1.38347 -0.00020 -0.01051 -0.00257 -0.01307 1.37040 D67 0.32824 -0.00015 -0.00769 0.01002 0.00234 0.33058 D68 -2.82930 -0.00067 -0.01266 -0.00727 -0.01994 -2.84923 D69 -0.01168 0.00007 0.00009 0.00279 0.00287 -0.00880 D70 -3.14121 0.00009 0.00111 0.00128 0.00239 -3.13882 D71 3.10730 -0.00004 -0.00106 0.00083 -0.00024 3.10706 D72 -0.02224 -0.00003 -0.00004 -0.00067 -0.00072 -0.02295 D73 2.88472 -0.00006 0.00131 -0.00741 -0.00610 2.87861 D74 -0.25888 -0.00007 0.00059 -0.00600 -0.00541 -0.26430 D75 -0.26953 -0.00009 0.00023 -0.00584 -0.00562 -0.27514 D76 2.87006 -0.00010 -0.00049 -0.00443 -0.00493 2.86513 D77 3.12935 0.00002 -0.00097 0.00304 0.00206 3.13141 D78 -0.02989 0.00001 -0.00172 0.00465 0.00292 -0.02697 D79 -0.01027 0.00003 -0.00026 0.00165 0.00138 -0.00888 D80 3.11369 0.00002 -0.00101 0.00325 0.00224 3.11593 D81 -3.13235 -0.00001 0.00107 -0.00320 -0.00213 -3.13448 D82 0.00063 -0.00005 0.00182 -0.00603 -0.00421 -0.00358 D83 0.00729 -0.00003 0.00037 -0.00183 -0.00146 0.00583 D84 3.14026 -0.00006 0.00112 -0.00466 -0.00354 3.13673 D85 0.00609 0.00000 -0.00014 0.00021 0.00008 0.00617 D86 3.13894 -0.00001 -0.00031 0.00031 0.00000 3.13895 D87 -3.11810 0.00001 0.00061 -0.00139 -0.00078 -3.11888 D88 0.01475 -0.00001 0.00044 -0.00130 -0.00086 0.01390 D89 3.14014 -0.00003 0.00047 -0.00230 -0.00183 3.13831 D90 0.00119 -0.00002 0.00044 -0.00194 -0.00149 -0.00030 D91 0.00727 -0.00002 0.00062 -0.00237 -0.00174 0.00552 D92 -3.13168 -0.00001 0.00060 -0.00200 -0.00140 -3.13309 D93 3.14011 0.00004 -0.00036 0.00212 0.00176 -3.14131 D94 0.00230 0.00003 -0.00098 0.00350 0.00252 0.00482 D95 -0.00413 0.00003 -0.00034 0.00176 0.00142 -0.00270 D96 3.14125 0.00002 -0.00095 0.00313 0.00218 -3.13975 D97 -0.00019 0.00000 -0.00007 0.00014 0.00006 -0.00012 D98 -3.13313 0.00003 -0.00082 0.00295 0.00213 -3.13100 D99 3.13761 0.00000 0.00054 -0.00123 -0.00069 3.13692 D100 0.00467 0.00003 -0.00020 0.00158 0.00138 0.00605 D101 -3.12787 -0.00004 0.00060 -0.00488 -0.00428 -3.13216 D102 0.01391 -0.00012 -0.00151 -0.00237 -0.00388 0.01003 D103 -0.00170 0.00020 -0.00002 0.00817 0.00815 0.00645 D104 3.14008 0.00012 -0.00212 0.01068 0.00856 -3.13454 D105 -0.00994 -0.00025 -0.00140 -0.00154 -0.00293 -0.01287 D106 3.12694 0.00008 -0.00058 0.00646 0.00588 3.13282 D107 -3.13581 -0.00048 -0.00074 -0.01487 -0.01560 3.13177 D108 0.00107 -0.00015 0.00008 -0.00687 -0.00680 -0.00573 D109 -3.14137 -0.00008 0.00038 -0.00401 -0.00362 3.13819 D110 0.00113 -0.00011 -0.00002 -0.00411 -0.00412 -0.00299 D111 0.00003 0.00000 0.00250 -0.00653 -0.00403 -0.00400 D112 -3.14066 -0.00003 0.00210 -0.00663 -0.00453 3.13800 D113 -3.14049 -0.00007 -0.00041 -0.00194 -0.00236 3.14034 D114 0.00022 0.00002 -0.00058 0.00214 0.00155 0.00177 D115 0.00020 -0.00004 -0.00001 -0.00185 -0.00186 -0.00166 D116 3.14090 0.00005 -0.00018 0.00223 0.00206 -3.14023 D117 -0.00085 0.00010 0.00007 0.00331 0.00337 0.00252 D118 3.14128 0.00016 0.00029 0.00491 0.00519 -3.13672 D119 -3.14155 0.00000 0.00024 -0.00083 -0.00058 3.14106 D120 0.00058 0.00006 0.00046 0.00077 0.00124 0.00182 D121 3.13717 0.00033 0.00070 0.00899 0.00970 -3.13632 D122 0.00022 0.00000 -0.00010 0.00113 0.00102 0.00124 D123 -0.00495 0.00027 0.00049 0.00743 0.00792 0.00297 D124 3.14128 -0.00006 -0.00032 -0.00043 -0.00075 3.14053 Item Value Threshold Converged? Maximum Force 0.002880 0.000002 NO RMS Force 0.000589 0.000001 NO Maximum Displacement 0.280560 0.000006 NO RMS Displacement 0.064968 0.000004 NO Predicted change in Energy=-2.724274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985973 7.937178 6.684585 2 9 0 -2.049459 10.727643 2.791345 3 9 0 2.398271 9.482089 -0.085441 4 8 0 1.112134 8.399195 4.437037 5 7 0 1.157904 11.213950 5.074722 6 7 0 2.209157 10.931384 5.894643 7 7 0 2.715878 12.669505 4.530088 8 7 0 -0.487325 7.367025 6.505658 9 7 0 3.735419 4.218793 12.060969 10 6 0 3.112630 11.828505 5.528170 11 6 0 1.483501 12.249446 4.272337 12 6 0 -0.063406 10.423483 5.122902 13 6 0 -0.030938 9.187033 4.166120 14 6 0 -1.340947 8.334964 4.373838 15 6 0 -1.380560 7.111627 3.434900 16 6 0 -1.466975 7.877662 5.809340 17 6 0 -2.202931 7.238714 8.054896 18 6 0 -0.876607 7.005987 7.787092 19 6 0 2.961718 4.694758 11.332085 20 6 0 0.110130 6.417421 8.709713 21 6 0 -0.147124 6.328958 10.090588 22 6 0 0.780590 5.762907 10.952922 23 6 0 1.999583 5.275938 10.446338 24 6 0 2.272372 5.364332 9.070215 25 6 0 1.334382 5.929726 8.216832 26 6 0 0.077273 9.658060 2.712278 27 6 0 1.205090 9.349945 1.942593 28 6 0 1.291965 9.794490 0.629452 29 6 0 0.291301 10.544511 0.024939 30 6 0 -0.840727 10.854639 0.777076 31 6 0 -0.924636 10.410151 2.089459 32 1 0 4.083976 11.883079 6.000699 33 1 0 0.802667 12.661848 3.542433 34 1 0 0.939269 7.947474 5.286067 35 1 0 -2.194845 8.976822 4.146891 36 1 0 -2.759665 7.023761 8.954505 37 1 0 -1.071914 6.718441 10.500264 38 1 0 0.571418 5.702972 12.014789 39 1 0 3.210322 4.988171 8.677498 40 1 0 1.542175 5.987988 7.155615 41 1 0 2.006487 8.765209 2.373340 42 1 0 0.395107 10.872101 -1.002656 43 1 0 -1.656581 11.432601 0.359383 44 1 0 -0.906072 11.069438 4.878908 45 1 0 -0.173144 10.086571 6.152951 46 1 0 -0.509584 6.475020 3.602542 47 1 0 -2.282700 6.524428 3.619474 48 1 0 -1.387972 7.427069 2.389564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.880683 0.000000 3 F 8.786927 5.441471 0.000000 4 O 4.696744 4.257421 4.824896 0.000000 5 N 5.522735 3.967050 5.582575 2.886448 0.000000 6 N 6.048029 5.273308 6.156105 3.120907 1.362808 7 N 7.716727 5.431619 5.618149 4.562478 2.200580 8 N 2.569110 5.246916 7.499517 2.811198 4.421899 9 N 9.375980 12.718328 13.305094 9.081945 10.216822 10 C 7.326164 5.945526 6.126060 4.117369 2.098630 11 C 6.662642 4.122018 5.242643 3.871625 1.349847 12 C 4.142700 3.077836 5.837201 2.439273 1.455595 13 C 4.078852 2.887544 4.905496 1.414460 2.519384 14 C 2.864244 2.954858 5.931511 2.454735 3.876088 15 C 3.717437 3.733250 5.682557 2.979199 5.095279 16 C 1.754124 4.191655 7.229299 2.967661 4.308186 17 C 1.725908 6.316735 9.616075 5.042349 5.998262 18 C 2.555790 6.339069 8.878778 4.137510 5.403993 19 C 8.215082 11.595337 12.393382 8.042730 9.214564 20 C 3.999582 7.633407 9.590751 4.815309 6.108819 21 C 4.716598 8.731910 10.953212 6.150955 7.122159 22 C 6.093698 9.963389 11.759876 7.036810 8.025551 23 C 6.788869 10.233021 11.347644 6.830373 8.051252 24 C 6.321468 9.320276 10.039812 5.658877 7.171055 25 C 5.004310 7.994142 9.092793 4.520456 6.150368 26 C 5.303219 2.381857 3.639400 2.372862 3.028152 27 C 6.484397 3.634628 2.356707 2.671108 3.645130 28 C 7.642970 4.087746 1.353728 4.059173 4.668326 29 C 7.866994 3.628456 2.362255 4.974209 5.167152 30 C 6.929093 2.352539 3.622008 4.820600 4.753251 31 C 5.610694 1.363331 4.078382 3.701824 3.727581 32 H 8.125393 7.018120 6.756290 4.838836 3.141188 33 H 6.822713 3.527025 5.081171 4.366497 2.137876 34 H 4.166951 4.783876 5.773806 0.977131 3.280599 35 H 2.854231 2.219012 6.266151 3.369562 4.136005 36 H 2.457251 7.225487 10.694312 6.106567 6.925153 37 H 4.439408 8.743953 11.477677 6.660159 7.390411 38 H 6.786588 10.825351 12.807603 8.061285 8.881406 39 H 7.145797 9.759797 9.881490 5.832580 7.480156 40 H 4.952306 7.376382 8.085452 3.659169 5.638125 41 H 6.648092 4.525105 2.590949 2.278745 3.743513 42 H 8.896019 4.515663 2.605012 6.018277 6.134595 43 H 7.348023 2.562373 4.521525 5.787451 5.495776 44 H 4.171032 2.404595 6.171153 3.376182 2.078274 45 H 3.579739 3.902810 6.774593 2.728285 2.050670 46 H 4.215376 4.595003 5.576675 2.651188 5.235006 47 H 3.447515 4.290363 6.662255 3.963339 5.995592 48 H 4.610968 3.390100 4.968339 3.374567 5.294528 6 7 8 9 10 6 N 0.000000 7 N 2.267122 0.000000 8 N 4.510988 6.502283 0.000000 9 N 9.241858 11.365217 7.655352 0.000000 10 C 1.324912 1.364134 5.815494 10.048534 0.000000 11 C 2.212632 1.327267 5.719258 11.411630 2.099612 12 C 2.453180 3.622218 3.381370 10.053161 3.496504 13 C 3.323940 4.450290 2.999026 10.059696 4.326035 14 C 4.653760 5.938896 2.492034 10.089814 5.776821 15 C 5.790246 6.990726 3.208216 10.437950 6.842476 16 C 4.779795 6.488027 1.305880 8.918245 6.054833 17 C 6.145651 8.130956 2.315147 7.773838 7.463626 18 C 5.339667 7.455834 1.387070 6.877882 6.653828 19 C 8.308287 10.484474 6.506252 1.164658 9.197747 20 C 5.718950 7.959129 2.473168 5.404406 6.958236 21 C 6.658854 8.906092 3.747672 4.838320 7.854086 22 C 7.371577 9.628044 4.894789 3.513271 8.465094 23 C 7.262638 9.496311 5.107476 2.595712 8.268215 24 C 6.409394 8.612491 4.266575 3.520990 7.418736 25 C 5.583402 7.805462 2.883152 4.844549 6.722103 26 C 4.036550 4.397212 4.467365 11.417780 4.674771 27 C 4.373534 4.471810 5.255265 11.623804 4.757976 28 C 5.464065 5.050564 6.602140 12.951388 5.607984 29 C 6.187185 5.539904 7.259641 14.026499 6.316177 30 C 5.957950 5.479806 6.716026 13.867293 6.257024 31 C 4.956992 4.930993 5.380955 12.628541 5.489625 32 H 2.105212 2.157048 6.445659 9.776996 1.081560 33 H 3.241236 2.153113 6.203220 12.347132 3.158092 34 H 3.299500 5.101511 1.964560 8.223188 4.454718 35 H 5.125445 6.156131 3.327289 10.974494 6.181369 36 H 7.022924 9.023938 3.358304 7.726842 8.325214 37 H 7.051670 9.241511 4.088921 5.638661 8.267096 38 H 8.214297 10.447585 5.851541 3.495114 9.276645 39 H 6.638403 8.743477 4.903920 3.509351 7.531134 40 H 5.145102 7.274176 2.538318 5.657108 6.263109 41 H 4.139199 4.516450 5.024945 10.840169 4.534346 42 H 7.132112 6.263218 8.333008 15.036040 7.138021 43 H 6.770099 6.167909 7.461418 14.766171 7.044038 44 H 3.279547 3.974973 4.065652 10.957042 4.140978 45 H 2.540825 4.201390 2.760262 9.198498 3.771074 46 H 5.701268 7.045253 3.037145 9.729111 6.744501 47 H 6.691370 7.973517 3.501914 10.620384 7.802945 48 H 6.124144 6.993322 4.213906 11.405186 7.034125 11 12 13 14 15 11 C 0.000000 12 C 2.539788 0.000000 13 C 3.418067 1.563744 0.000000 14 C 4.828145 2.560297 1.576481 0.000000 15 C 5.941492 3.943683 2.581371 1.542636 0.000000 16 C 5.493649 2.987040 2.544961 1.511845 2.496447 17 C 7.280451 4.828759 4.861695 3.936365 4.694339 18 C 6.739249 4.408910 4.310865 3.692167 4.382546 19 C 10.445021 8.973496 8.971487 8.954397 9.330711 20 C 7.455800 5.379950 5.323052 4.958065 5.525191 21 C 8.459501 6.438172 6.578861 6.174990 6.814112 22 C 9.338066 7.511487 7.644861 7.375686 7.937901 23 C 9.328153 7.687140 7.672080 7.575753 7.997211 24 C 8.428923 6.828774 6.630869 6.628476 6.939289 25 C 7.451184 5.632058 5.374236 5.264139 5.624472 26 C 3.335648 2.533135 1.532069 2.553960 3.021884 27 C 3.729923 3.588305 2.549192 3.663802 3.731305 28 C 4.397057 4.735373 3.824539 4.804463 4.712821 29 C 4.729538 5.111720 4.369893 5.143856 5.119340 30 C 4.423164 4.435800 3.862938 4.419919 4.622293 31 C 3.734580 3.153359 2.570455 3.114178 3.591426 32 H 3.143871 4.483495 5.250415 6.683232 7.694883 33 H 1.079986 2.873716 3.627426 4.899821 5.965149 34 H 4.453179 2.676304 1.931862 2.486302 3.083353 35 H 4.925042 2.754716 2.174179 1.092076 2.156141 36 H 8.199691 5.788705 5.920669 4.971370 5.689964 37 H 8.712590 6.607605 6.877423 6.341815 7.083024 38 H 10.180068 8.377609 8.608316 8.304737 8.911174 39 H 8.666803 7.272900 6.963386 7.101871 7.284923 40 H 6.893663 5.136480 4.652488 4.643163 4.862989 41 H 4.002451 3.820265 2.746470 3.923317 3.915779 42 H 5.559428 6.159055 5.453184 6.193354 6.081617 43 H 5.083164 5.123244 4.709197 5.080436 5.310914 44 H 2.733205 1.089438 2.194852 2.814527 4.239642 45 H 3.310469 1.089290 2.185609 2.756290 4.206655 46 H 6.145325 4.254519 2.811003 2.178406 1.091774 47 H 6.883773 4.731616 3.529691 2.175776 1.092121 48 H 5.919925 4.266627 2.845201 2.182619 1.091918 16 17 18 19 20 16 C 0.000000 17 C 2.447940 0.000000 18 C 2.240504 1.372960 0.000000 19 C 7.761760 6.624597 5.713273 0.000000 20 C 3.609948 2.540386 1.473529 4.239806 0.000000 21 C 4.740209 3.032828 2.509304 3.725161 1.407417 22 C 5.998348 4.413385 3.783389 2.458053 2.431027 23 C 6.347262 5.218487 4.282186 1.431092 2.808715 24 C 5.561731 4.957068 3.775911 2.457556 2.431923 25 C 4.175893 3.775217 2.496295 3.725341 1.406972 26 C 3.891826 6.292546 5.804922 10.356422 6.817041 27 C 4.925371 7.309730 6.632177 10.626339 7.456041 28 C 6.173914 8.595552 7.981871 11.972539 8.836964 29 C 6.607792 9.034915 8.610237 13.007778 9.617223 30 C 5.880328 8.239975 7.997108 12.798865 9.138915 31 C 4.532676 6.875936 6.637294 11.541040 7.800025 32 H 6.847849 8.081773 7.182243 9.019706 7.280358 33 H 5.760085 7.668528 7.268140 11.349656 8.134694 34 H 2.463473 4.247609 3.230934 7.157150 3.840558 35 H 2.121717 4.277101 4.344308 9.826151 5.716886 36 H 3.506031 1.079561 2.215644 6.619016 2.943348 37 H 4.848157 2.744031 2.735347 4.588835 2.166544 38 H 6.884179 5.073093 4.654895 2.682557 3.412734 39 H 6.201016 5.895413 4.644071 2.682299 3.413940 40 H 3.799777 4.049549 2.699183 4.596787 2.156475 41 H 4.965760 7.233911 6.380894 9.886362 7.018397 42 H 7.670548 10.099038 9.686267 14.031853 10.689036 43 H 6.509652 8.781122 8.681828 13.679452 9.899560 44 H 3.371609 5.142294 4.997003 9.861026 6.111382 45 H 2.582895 3.980920 3.557426 8.106938 4.481064 46 H 2.784594 4.824325 4.234040 8.658240 5.144955 47 H 2.700401 4.493277 4.424708 9.504525 5.625622 48 H 3.450238 5.726747 5.438025 10.312809 6.573278 21 22 23 24 25 21 C 0.000000 22 C 1.387331 0.000000 23 C 2.417386 1.407022 0.000000 24 C 2.797432 2.434925 1.405681 0.000000 25 C 2.421819 2.796552 2.416738 1.388437 0.000000 26 C 8.097700 9.141942 9.094721 7.979846 6.766160 27 C 8.794582 9.707372 9.462686 8.235728 7.147076 28 C 10.178113 11.094557 10.830017 9.583005 8.515077 29 C 10.921556 11.938340 11.801764 10.610180 9.459988 30 C 10.378072 11.493575 11.518849 10.421661 9.183455 31 C 9.015472 10.152126 10.234677 9.187607 7.919727 32 H 8.091826 8.537761 8.231810 7.429529 6.921988 33 H 9.158926 10.124783 10.180774 9.272009 8.213051 34 H 5.184908 6.075423 5.906756 4.771747 3.580057 35 H 6.821428 8.093487 8.424535 7.566058 6.189076 36 H 2.932373 4.256388 5.284968 5.299858 4.301430 37 H 1.083867 2.133006 3.393790 3.881095 3.409749 38 H 2.147256 1.083931 2.163805 3.417373 3.880465 39 H 3.881620 3.417802 2.162751 1.084193 2.148927 40 H 3.403536 3.879461 3.397807 2.141922 1.082938 41 H 8.374322 9.172016 8.794791 7.515637 6.529785 42 H 11.999760 13.007241 12.844098 11.632815 10.502775 43 H 11.091527 12.260028 12.370072 11.319857 10.048234 44 H 7.085885 8.240009 8.544223 7.760013 6.525183 45 H 5.442915 6.530192 6.804124 6.065520 4.879714 46 H 6.499804 7.496649 7.387236 6.234450 4.998924 47 H 6.817200 7.983929 8.154921 7.197575 5.879852 48 H 7.877267 8.989061 9.000805 7.892028 6.603810 26 27 28 29 30 26 C 0.000000 27 C 1.399758 0.000000 28 C 2.415006 1.389067 0.000000 29 C 2.837850 2.437087 1.388991 0.000000 30 C 2.453473 2.794262 2.386228 1.394050 0.000000 31 C 1.399058 2.383556 2.724698 2.399749 1.388150 32 H 5.640753 5.583276 6.403735 7.203183 7.252353 33 H 3.199703 3.700018 4.116627 4.137315 3.689708 34 H 3.208354 3.635437 5.021944 5.902875 5.652521 35 H 2.772133 4.069116 5.019841 5.062515 4.088458 36 H 7.345280 8.384350 9.664323 10.071803 9.231917 37 H 8.403256 9.238143 10.605796 11.235194 10.568915 38 H 10.120456 10.730848 12.119637 12.933502 12.442670 39 H 8.198032 8.270731 9.568273 10.689265 10.641575 40 H 5.946311 6.212244 7.559289 8.554129 8.369484 41 H 2.152657 1.081525 2.147348 3.409218 3.875617 42 H 3.921179 3.412847 2.151599 1.083533 2.166803 43 H 3.419262 3.877263 3.383825 2.166749 1.083570 44 H 2.766449 4.004448 4.951236 5.026954 4.107972 45 H 3.476286 4.491020 5.721966 6.162625 5.471346 46 H 3.356891 3.736407 4.806633 5.477355 5.222449 47 H 4.026428 4.791676 5.693133 5.975553 5.376731 48 H 2.688570 3.259019 3.985566 4.257916 3.827248 31 32 33 34 35 31 C 0.000000 32 H 6.523305 0.000000 33 H 3.188236 4.173313 0.000000 34 H 4.444910 5.088110 5.028344 0.000000 35 H 2.810852 7.162857 4.788514 3.489979 0.000000 36 H 7.871710 8.897941 8.588874 5.290822 5.219830 37 H 9.186514 8.573375 9.340746 5.722170 6.835686 38 H 11.086383 9.311340 10.966323 7.102732 8.959583 39 H 9.481456 7.447703 9.542066 5.041524 8.102566 40 H 7.162864 6.522781 7.625113 2.774579 5.652510 41 H 3.373115 5.214864 4.242612 3.208056 4.565244 42 H 3.393566 7.979775 4.901748 6.956838 6.067764 43 H 2.138763 8.061102 4.206038 6.569380 4.545964 44 H 2.866362 5.178900 2.691045 3.649346 2.564338 45 H 4.145047 4.623169 3.794609 2.562165 3.056648 46 H 4.236384 7.489930 6.324750 2.664874 3.065197 47 H 4.391370 8.655630 6.869742 3.896624 2.510004 48 H 3.033730 7.927076 5.790588 3.751880 2.478099 36 37 38 39 40 36 H 0.000000 37 H 2.308917 0.000000 38 H 4.712318 2.454690 0.000000 39 H 6.313566 4.965265 4.314194 0.000000 40 H 4.776469 4.307400 4.963384 2.469510 0.000000 41 H 8.310269 8.928197 10.217351 7.446989 5.549657 42 H 11.131368 12.317557 14.007315 11.672680 9.577458 43 H 9.722694 11.198330 13.177295 11.593466 9.277101 44 H 6.034384 7.110437 9.050013 8.267757 6.082634 45 H 4.890767 5.572362 7.357409 6.619280 4.554782 46 H 5.831594 6.924885 8.516486 6.465571 4.131736 47 H 5.379534 6.989200 8.905173 7.623450 5.236576 48 H 6.718828 8.147730 9.972797 8.162760 5.776847 41 42 43 44 45 41 H 0.000000 42 H 4.293354 0.000000 43 H 4.958737 2.525616 0.000000 44 H 4.479994 6.027006 4.595786 0.000000 45 H 4.558755 7.220989 6.130074 1.768162 0.000000 46 H 3.617529 6.431224 6.034177 4.784871 4.434082 47 H 4.997107 6.887452 5.925401 4.913084 4.853617 48 H 3.648731 5.153132 4.498674 4.438007 4.765694 46 47 48 46 H 0.000000 47 H 1.773885 0.000000 48 H 1.774621 1.768609 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): 0.2284708 0.0714813 0.0643845 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 3103.4590074801 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.026699 0.010670 -0.016768 Rot= 1.000000 -0.000437 0.000735 -0.000358 Ang= -0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 3121 1634. Iteration 1 A^-1*A deviation from unit magnitude is 8.99D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2985 912. Error on total polarization charges = 0.01087 SCF Done: E(RB3LYP) = -1795.44377217 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002323 0.000780382 -0.000274231 2 9 0.000164856 0.001639193 -0.000037565 3 9 -0.000445573 0.000089081 0.000175509 4 8 -0.000408072 0.000468082 -0.000349352 5 7 0.001121065 -0.000306748 0.001213603 6 7 -0.000312840 -0.001475781 0.000955546 7 7 -0.000434459 0.000570002 -0.000691636 8 7 0.000168306 0.000239657 -0.000208622 9 7 -0.000150637 0.000408749 -0.000713075 10 6 -0.002750022 0.000242212 -0.001445874 11 6 0.001635362 0.000612535 0.000714290 12 6 0.001293307 -0.000288388 -0.000840234 13 6 -0.000885547 -0.000192349 -0.000210914 14 6 0.000071279 0.000076714 0.000781076 15 6 0.000209974 0.000055082 0.000400936 16 6 -0.000554948 -0.000754251 -0.000114460 17 6 0.000076328 -0.000192163 -0.000525586 18 6 0.000637964 -0.000080324 -0.000154389 19 6 0.000191266 -0.000759405 0.001416615 20 6 0.000312063 -0.000047726 0.000004880 21 6 0.000433652 -0.000158819 -0.000750948 22 6 0.000584717 -0.000155287 -0.000619403 23 6 0.000275706 0.000103617 -0.000234065 24 6 -0.000702636 0.000180905 0.000641662 25 6 -0.000763608 0.000181642 0.000196942 26 6 -0.000411573 -0.000959299 -0.000464380 27 6 0.000026404 0.000227555 0.000373013 28 6 0.000344184 0.000092465 -0.000173609 29 6 0.000382233 -0.000281201 -0.000005665 30 6 0.000014412 -0.000102365 0.000310367 31 6 0.000053269 0.000148040 -0.000052558 32 1 -0.000052131 -0.000039978 -0.000051651 33 1 0.000073225 0.000255915 -0.000431909 34 1 0.000367200 -0.000295701 0.001205360 35 1 0.000218309 -0.000497087 0.000358732 36 1 -0.000054449 -0.000095008 0.000127643 37 1 -0.000340695 0.000221871 0.000004696 38 1 0.000212575 -0.000113445 0.000242050 39 1 0.000167736 -0.000057557 0.000161288 40 1 -0.000103740 0.000196095 -0.000265375 41 1 0.000133106 -0.000108091 0.000089308 42 1 0.000092573 0.000040086 -0.000142108 43 1 -0.000244796 0.000126204 -0.000059012 44 1 -0.000654959 0.000717826 -0.000635641 45 1 0.000115863 -0.000165248 0.000364708 46 1 0.000230370 -0.000221698 -0.000121723 47 1 -0.000441519 -0.000386778 0.000088634 48 1 0.000102578 0.000060787 -0.000252871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002750022 RMS 0.000553481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002073779 RMS 0.000533462 Search for a local minimum. Step number 3 out of a maximum of 270 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= 7.36D-05 DEPred=-2.72D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00192 0.00230 0.00246 0.00598 0.00655 Eigenvalues --- 0.00917 0.01106 0.01150 0.01256 0.01446 Eigenvalues --- 0.01600 0.01616 0.01655 0.01738 0.01750 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02117 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02397 Eigenvalues --- 0.02450 0.02489 0.02625 0.04126 0.04395 Eigenvalues --- 0.04657 0.05352 0.05369 0.05497 0.05569 Eigenvalues --- 0.05812 0.06628 0.07208 0.09621 0.12745 Eigenvalues --- 0.15503 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16053 0.16676 Eigenvalues --- 0.17294 0.17806 0.19910 0.21913 0.22110 Eigenvalues --- 0.22279 0.22552 0.23186 0.23534 0.23630 Eigenvalues --- 0.23736 0.24350 0.24554 0.24665 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25270 0.26398 0.27626 0.28224 0.28837 Eigenvalues --- 0.29291 0.30663 0.32075 0.33260 0.34322 Eigenvalues --- 0.34422 0.34476 0.34519 0.34706 0.34960 Eigenvalues --- 0.35290 0.35361 0.35368 0.35389 0.35453 Eigenvalues --- 0.35468 0.35545 0.35761 0.35807 0.35911 Eigenvalues --- 0.35952 0.37483 0.40589 0.41126 0.41874 Eigenvalues --- 0.42350 0.42657 0.43300 0.44761 0.45004 Eigenvalues --- 0.45906 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47518 0.47728 0.48448 0.50411 Eigenvalues --- 0.51395 0.52608 0.52803 0.54090 0.58489 Eigenvalues --- 0.61122 0.63697 1.25352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.65375642D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42266 0.51400 0.06335 Iteration 1 RMS(Cart)= 0.07016188 RMS(Int)= 0.00071003 Iteration 2 RMS(Cart)= 0.00161878 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31481 -0.00048 0.00208 -0.00417 -0.00208 3.31273 R2 3.26149 0.00043 0.00101 -0.00118 -0.00017 3.26133 R3 2.57632 0.00023 0.00112 -0.00170 -0.00058 2.57574 R4 2.55818 -0.00048 -0.00300 0.00472 0.00173 2.55990 R5 2.67294 0.00004 -0.00215 0.00362 0.00147 2.67441 R6 1.84651 0.00112 -0.00014 0.00119 0.00105 1.84756 R7 2.57533 -0.00128 0.00012 -0.00114 -0.00102 2.57431 R8 2.55084 0.00096 0.00175 -0.00220 -0.00045 2.55039 R9 2.75068 -0.00070 -0.00306 0.00451 0.00145 2.75213 R10 2.50372 0.00002 -0.00036 0.00060 0.00025 2.50397 R11 2.57784 -0.00024 -0.00024 0.00018 -0.00006 2.57778 R12 2.50817 -0.00200 -0.00235 0.00266 0.00031 2.50848 R13 2.46776 -0.00014 -0.00127 0.00213 0.00086 2.46862 R14 2.62118 -0.00060 -0.00063 0.00065 0.00002 2.62120 R15 2.20088 -0.00071 -0.00052 0.00066 0.00014 2.20103 R16 2.04385 -0.00007 0.00021 -0.00045 -0.00024 2.04361 R17 2.04088 0.00034 0.00071 -0.00086 -0.00015 2.04073 R18 2.95505 -0.00041 -0.00030 0.00012 -0.00018 2.95487 R19 2.05874 0.00108 0.00125 -0.00106 0.00019 2.05893 R20 2.05846 0.00038 0.00102 -0.00136 -0.00034 2.05812 R21 2.97912 -0.00008 -0.00165 0.00321 0.00156 2.98068 R22 2.89519 0.00028 0.00063 -0.00092 -0.00030 2.89489 R23 2.91516 0.00032 0.00027 -0.00003 0.00024 2.91540 R24 2.85697 -0.00101 -0.00160 0.00191 0.00031 2.85728 R25 2.06372 -0.00054 0.00064 -0.00152 -0.00088 2.06284 R26 2.06315 0.00030 0.00045 -0.00045 0.00000 2.06315 R27 2.06381 0.00059 0.00103 -0.00108 -0.00006 2.06375 R28 2.06343 0.00026 0.00073 -0.00095 -0.00022 2.06321 R29 2.59452 0.00034 0.00030 -0.00033 -0.00003 2.59449 R30 2.04007 0.00015 0.00039 -0.00051 -0.00012 2.03996 R31 2.78457 0.00013 0.00001 0.00015 0.00017 2.78473 R32 2.70437 0.00061 0.00079 -0.00078 0.00002 2.70439 R33 2.65963 -0.00046 -0.00062 0.00065 0.00003 2.65967 R34 2.65879 -0.00079 -0.00073 0.00059 -0.00015 2.65865 R35 2.62168 0.00053 0.00016 0.00016 0.00031 2.62199 R36 2.04821 0.00037 0.00080 -0.00096 -0.00016 2.04806 R37 2.65889 -0.00067 -0.00049 0.00026 -0.00023 2.65865 R38 2.04833 0.00020 0.00056 -0.00073 -0.00017 2.04816 R39 2.65635 -0.00038 -0.00048 0.00048 0.00000 2.65635 R40 2.62377 0.00057 0.00023 0.00007 0.00030 2.62406 R41 2.04883 0.00011 0.00047 -0.00068 -0.00021 2.04862 R42 2.04646 0.00025 0.00043 -0.00047 -0.00004 2.04641 R43 2.64516 -0.00008 0.00009 -0.00025 -0.00016 2.64500 R44 2.64384 0.00088 -0.00006 0.00080 0.00074 2.64458 R45 2.62496 -0.00013 0.00045 -0.00088 -0.00043 2.62452 R46 2.04379 0.00019 0.00015 -0.00002 0.00012 2.04391 R47 2.62481 -0.00037 0.00032 -0.00083 -0.00051 2.62430 R48 2.63437 0.00032 0.00006 0.00017 0.00023 2.63460 R49 2.04758 0.00016 0.00042 -0.00055 -0.00013 2.04745 R50 2.62322 0.00003 -0.00006 0.00015 0.00009 2.62331 R51 2.04765 0.00027 0.00052 -0.00059 -0.00007 2.04758 A1 1.56034 -0.00063 -0.00137 0.00160 0.00023 1.56057 A2 1.85558 0.00073 0.00288 -0.00317 -0.00029 1.85529 A3 1.90776 0.00082 -0.00064 0.00246 0.00182 1.90958 A4 2.11147 -0.00036 -0.00224 0.00308 0.00084 2.11232 A5 2.26354 -0.00045 0.00280 -0.00537 -0.00257 2.26097 A6 1.79180 -0.00192 -0.00011 -0.00290 -0.00301 1.78879 A7 1.78956 -0.00122 0.00049 -0.00316 -0.00267 1.78689 A8 1.96476 -0.00002 -0.00031 0.00071 0.00040 1.96516 A9 2.00589 0.00201 0.00016 0.00324 0.00339 2.00928 A10 2.12438 -0.00102 0.00025 -0.00221 -0.00195 2.12243 A11 2.15287 -0.00099 -0.00040 -0.00104 -0.00144 2.15143 A12 1.92977 0.00031 0.00011 0.00036 0.00047 1.93023 A13 2.14434 0.00019 0.00016 0.00033 0.00049 2.14483 A14 2.20898 -0.00050 -0.00023 -0.00075 -0.00099 2.20799 A15 1.97329 0.00123 -0.00002 0.00207 0.00205 1.97535 A16 1.89609 -0.00046 0.00184 -0.00411 -0.00227 1.89382 A17 1.85854 -0.00040 -0.00091 0.00071 -0.00020 1.85834 A18 1.92608 -0.00042 -0.00176 0.00234 0.00059 1.92666 A19 1.91358 -0.00030 0.00073 -0.00163 -0.00090 1.91268 A20 1.89362 0.00033 0.00018 0.00049 0.00067 1.89429 A21 1.91771 0.00045 0.00156 -0.00346 -0.00189 1.91582 A22 1.92330 -0.00098 -0.00473 0.00637 0.00165 1.92495 A23 1.87121 -0.00014 0.00112 -0.00364 -0.00253 1.86869 A24 1.90656 0.00013 -0.00043 0.00195 0.00152 1.90808 A25 1.91663 -0.00100 -0.00097 0.00056 -0.00041 1.91622 A26 1.92826 0.00153 0.00347 -0.00190 0.00156 1.92982 A27 1.94954 0.00047 -0.00095 0.00147 0.00055 1.95009 A28 1.93677 -0.00076 -0.00572 0.00826 0.00255 1.93932 A29 1.88041 0.00027 0.00321 -0.00369 -0.00050 1.87991 A30 1.91337 -0.00028 -0.00075 -0.00085 -0.00157 1.91180 A31 1.89602 -0.00014 0.00215 -0.00313 -0.00097 1.89505 A32 1.88590 0.00046 0.00236 -0.00249 -0.00014 1.88577 A33 1.92672 0.00018 -0.00071 0.00152 0.00080 1.92753 A34 1.92274 0.00009 0.00094 -0.00121 -0.00027 1.92247 A35 1.93240 -0.00004 -0.00011 -0.00004 -0.00014 1.93225 A36 1.89602 -0.00011 0.00029 -0.00059 -0.00029 1.89573 A37 1.89744 -0.00014 -0.00079 0.00082 0.00003 1.89747 A38 1.88758 0.00000 0.00039 -0.00054 -0.00015 1.88744 A39 1.97887 0.00066 0.00103 -0.00115 -0.00009 1.97877 A40 2.13612 0.00093 -0.00084 0.00243 0.00162 2.13774 A41 2.16764 -0.00159 0.00005 -0.00185 -0.00177 2.16587 A42 1.93052 0.00040 0.00037 0.00006 0.00044 1.93096 A43 2.10392 -0.00016 0.00082 -0.00157 -0.00076 2.10316 A44 2.24846 -0.00024 -0.00116 0.00151 0.00035 2.24882 A45 1.99018 -0.00041 0.00030 -0.00130 -0.00099 1.98919 A46 2.08803 0.00009 -0.00083 0.00169 0.00085 2.08888 A47 2.20492 0.00032 0.00053 -0.00040 0.00013 2.20505 A48 2.11417 0.00027 0.00103 -0.00137 -0.00033 2.11384 A49 2.09646 0.00005 -0.00043 0.00088 0.00045 2.09691 A50 2.07255 -0.00032 -0.00060 0.00049 -0.00011 2.07244 A51 2.10979 0.00021 0.00034 -0.00023 0.00011 2.10990 A52 2.09927 -0.00027 -0.00067 0.00059 -0.00008 2.09919 A53 2.07400 0.00005 0.00033 -0.00035 -0.00002 2.07398 A54 2.09066 0.00026 0.00085 -0.00101 -0.00016 2.09050 A55 2.09722 0.00015 0.00076 -0.00084 -0.00007 2.09714 A56 2.09527 -0.00041 -0.00161 0.00185 0.00024 2.09551 A57 2.09460 0.00011 0.00046 -0.00055 -0.00009 2.09451 A58 2.09553 0.00052 0.00131 -0.00145 -0.00015 2.09539 A59 2.09305 -0.00063 -0.00177 0.00200 0.00023 2.09328 A60 2.09003 0.00046 0.00138 -0.00158 -0.00020 2.08983 A61 2.09517 -0.00045 -0.00159 0.00180 0.00021 2.09538 A62 2.09797 -0.00001 0.00021 -0.00022 0.00000 2.09797 A63 2.11026 0.00001 -0.00020 0.00035 0.00014 2.11040 A64 2.08472 -0.00023 -0.00099 0.00120 0.00021 2.08493 A65 2.08816 0.00022 0.00121 -0.00156 -0.00035 2.08780 A66 2.10718 -0.00197 -0.00044 -0.00219 -0.00262 2.10455 A67 2.13783 0.00207 0.00026 0.00243 0.00270 2.14053 A68 2.03817 -0.00011 0.00011 -0.00024 -0.00012 2.03806 A69 2.09412 0.00026 0.00056 -0.00061 -0.00005 2.09407 A70 2.09098 -0.00015 -0.00056 0.00071 0.00014 2.09112 A71 2.09809 -0.00011 0.00000 -0.00010 -0.00009 2.09799 A72 2.06745 0.00008 0.00119 -0.00184 -0.00065 2.06680 A73 2.07548 -0.00010 -0.00007 0.00001 -0.00006 2.07542 A74 2.14026 0.00003 -0.00112 0.00183 0.00071 2.14097 A75 2.06046 -0.00001 0.00069 -0.00124 -0.00054 2.05992 A76 2.10248 -0.00007 -0.00149 0.00237 0.00088 2.10336 A77 2.12024 0.00008 0.00080 -0.00114 -0.00034 2.11991 A78 2.08052 0.00021 0.00002 0.00032 0.00034 2.08086 A79 2.12010 -0.00004 0.00077 -0.00132 -0.00056 2.11954 A80 2.08256 -0.00017 -0.00078 0.00100 0.00022 2.08278 A81 2.07927 0.00117 0.00078 0.00032 0.00110 2.08037 A82 2.05108 -0.00080 -0.00053 -0.00025 -0.00078 2.05031 A83 2.15282 -0.00037 -0.00025 -0.00006 -0.00032 2.15250 A84 3.13179 0.00084 0.00802 0.00196 0.00998 3.14176 A85 3.14740 -0.00036 -0.00579 0.00368 -0.00211 3.14529 D1 0.00765 -0.00027 -0.00599 0.00537 -0.00061 0.00704 D2 3.11481 -0.00022 0.00473 -0.01227 -0.00755 3.10725 D3 0.00088 0.00024 0.00409 -0.00250 0.00159 0.00247 D4 -3.11744 0.00011 0.00270 -0.00239 0.00031 -3.11713 D5 1.27244 -0.00002 -0.02968 0.04373 0.01405 1.28649 D6 -0.82927 0.00015 -0.02714 0.03948 0.01233 -0.81693 D7 -2.92859 -0.00105 -0.02930 0.04032 0.01103 -2.91756 D8 0.00060 0.00006 0.00145 -0.00188 -0.00042 0.00018 D9 3.11409 0.00012 -0.00096 0.00386 0.00290 3.11698 D10 -0.00178 -0.00005 -0.00073 0.00065 -0.00008 -0.00186 D11 -3.12893 -0.00008 -0.00349 0.00510 0.00161 -3.12732 D12 -3.11206 -0.00011 0.00210 -0.00594 -0.00385 -3.11591 D13 0.04398 -0.00014 -0.00066 -0.00149 -0.00216 0.04182 D14 -1.55372 -0.00004 -0.00791 0.01415 0.00624 -1.54748 D15 2.58516 0.00000 -0.00699 0.01272 0.00574 2.59090 D16 0.54874 0.00005 -0.00763 0.01383 0.00620 0.55494 D17 1.55340 0.00005 -0.01098 0.02137 0.01039 1.56378 D18 -0.59091 0.00009 -0.01005 0.01994 0.00989 -0.58102 D19 -2.62733 0.00014 -0.01070 0.02105 0.01035 -2.61698 D20 0.00076 -0.00006 -0.00177 0.00258 0.00081 0.00156 D21 3.13306 0.00002 -0.00016 0.00065 0.00049 3.13355 D22 -0.00179 0.00003 0.00136 -0.00221 -0.00085 -0.00264 D23 -3.13392 -0.00005 -0.00029 -0.00024 -0.00053 -3.13445 D24 0.00208 0.00001 -0.00033 0.00085 0.00052 0.00260 D25 3.12856 0.00005 0.00256 -0.00379 -0.00123 3.12734 D26 -0.01399 0.00023 0.00616 -0.00670 -0.00055 -0.01454 D27 -3.12043 0.00012 -0.00477 0.01121 0.00644 -3.11399 D28 0.01490 -0.00005 -0.00295 0.00478 0.00183 0.01673 D29 -3.13742 -0.00009 -0.00338 0.00405 0.00068 -3.13675 D30 0.95126 0.00013 -0.01347 0.01732 0.00384 0.95510 D31 3.06307 -0.00071 -0.01859 0.02424 0.00565 3.06872 D32 -1.10288 0.00063 -0.01519 0.02348 0.00829 -1.09459 D33 3.07882 0.00009 -0.01239 0.01518 0.00278 3.08160 D34 -1.09256 -0.00075 -0.01751 0.02210 0.00459 -1.08797 D35 1.02468 0.00059 -0.01411 0.02134 0.00723 1.03191 D36 -1.11954 0.00005 -0.01280 0.01621 0.00340 -1.11614 D37 0.99227 -0.00079 -0.01792 0.02313 0.00521 0.99748 D38 3.10951 0.00055 -0.01453 0.02237 0.00785 3.11736 D39 -1.05244 -0.00009 -0.00235 -0.04010 -0.04246 -1.09490 D40 1.08842 -0.00066 -0.00803 -0.03421 -0.04225 1.04617 D41 -3.13346 -0.00037 -0.00649 -0.03478 -0.04127 3.10845 D42 3.12234 -0.00012 -0.00108 -0.04105 -0.04212 3.08022 D43 -1.01998 -0.00069 -0.00675 -0.03516 -0.04192 -1.06190 D44 1.04132 -0.00040 -0.00521 -0.03573 -0.04094 1.00038 D45 1.01216 0.00007 -0.00179 -0.04179 -0.04358 0.96859 D46 -3.13015 -0.00050 -0.00746 -0.03591 -0.04338 3.10966 D47 -1.06886 -0.00021 -0.00592 -0.03648 -0.04239 -1.11125 D48 -0.05897 0.00061 0.03333 0.02634 0.05966 0.00069 D49 3.08579 0.00117 0.04105 0.02594 0.06699 -3.13041 D50 2.02388 0.00051 0.03532 0.02036 0.05569 2.07957 D51 -1.11455 0.00107 0.04305 0.01996 0.06301 -1.05154 D52 -2.15514 0.00101 0.03638 0.02193 0.05831 -2.09683 D53 0.98962 0.00156 0.04410 0.02153 0.06563 1.05525 D54 1.01922 -0.00051 -0.00732 0.00899 0.00167 1.02089 D55 3.11324 -0.00046 -0.00682 0.00846 0.00165 3.11489 D56 -1.08281 -0.00043 -0.00579 0.00699 0.00120 -1.08161 D57 -1.13495 0.00034 0.00113 -0.00197 -0.00085 -1.13580 D58 0.95906 0.00038 0.00164 -0.00251 -0.00087 0.95819 D59 3.04620 0.00042 0.00266 -0.00398 -0.00132 3.04488 D60 3.09098 0.00002 -0.00255 0.00333 0.00077 3.09175 D61 -1.09819 0.00007 -0.00205 0.00279 0.00075 -1.09744 D62 0.98894 0.00010 -0.00102 0.00132 0.00030 0.98924 D63 2.38854 -0.00008 -0.00079 -0.00626 -0.00705 2.38149 D64 -0.79127 0.00003 0.01111 -0.02582 -0.01470 -0.80597 D65 -1.73297 -0.00020 -0.00638 0.00068 -0.00570 -1.73868 D66 1.37040 -0.00010 0.00553 -0.01887 -0.01335 1.35705 D67 0.33058 -0.00026 -0.00283 -0.00499 -0.00782 0.32275 D68 -2.84923 -0.00015 0.00907 -0.02455 -0.01547 -2.86471 D69 -0.00880 -0.00016 -0.00164 -0.00061 -0.00225 -0.01106 D70 -3.13882 -0.00012 -0.00117 0.00015 -0.00102 -3.13983 D71 3.10706 -0.00002 -0.00007 -0.00080 -0.00086 3.10620 D72 -0.02295 0.00003 0.00041 -0.00003 0.00038 -0.02258 D73 2.87861 0.00003 0.00378 -0.00572 -0.00194 2.87667 D74 -0.26430 0.00002 0.00324 -0.00509 -0.00185 -0.26615 D75 -0.27514 -0.00002 0.00329 -0.00654 -0.00326 -0.27840 D76 2.86513 -0.00003 0.00275 -0.00591 -0.00316 2.86197 D77 3.13141 -0.00002 -0.00138 0.00196 0.00058 3.13199 D78 -0.02697 -0.00004 -0.00202 0.00269 0.00067 -0.02630 D79 -0.00888 -0.00001 -0.00085 0.00134 0.00049 -0.00839 D80 3.11593 -0.00003 -0.00149 0.00206 0.00057 3.11650 D81 -3.13448 0.00002 0.00143 -0.00200 -0.00056 -3.13504 D82 -0.00358 0.00006 0.00278 -0.00363 -0.00085 -0.00443 D83 0.00583 0.00001 0.00091 -0.00138 -0.00047 0.00536 D84 3.13673 0.00006 0.00226 -0.00302 -0.00076 3.13597 D85 0.00617 -0.00001 -0.00007 -0.00003 -0.00010 0.00607 D86 3.13895 -0.00001 -0.00006 -0.00008 -0.00014 3.13881 D87 -3.11888 0.00001 0.00057 -0.00075 -0.00018 -3.11906 D88 0.01390 0.00001 0.00058 -0.00080 -0.00022 0.01368 D89 3.13831 0.00002 0.00115 -0.00174 -0.00059 3.13772 D90 -0.00030 0.00002 0.00095 -0.00127 -0.00032 -0.00062 D91 0.00552 0.00001 0.00113 -0.00168 -0.00055 0.00497 D92 -3.13309 0.00002 0.00093 -0.00121 -0.00028 -3.13337 D93 -3.14131 -0.00001 -0.00109 0.00170 0.00062 -3.14070 D94 0.00482 -0.00003 -0.00164 0.00225 0.00061 0.00543 D95 -0.00270 -0.00002 -0.00089 0.00123 0.00034 -0.00236 D96 -3.13975 -0.00004 -0.00144 0.00178 0.00034 -3.13941 D97 -0.00012 0.00000 -0.00005 0.00011 0.00006 -0.00007 D98 -3.13100 -0.00004 -0.00139 0.00173 0.00034 -3.13066 D99 3.13692 0.00002 0.00050 -0.00044 0.00006 3.13698 D100 0.00605 -0.00002 -0.00083 0.00118 0.00035 0.00639 D101 -3.13216 0.00011 0.00259 -0.00043 0.00215 -3.13000 D102 0.01003 0.00027 0.00195 0.00318 0.00512 0.01515 D103 0.00645 -0.00041 -0.00471 -0.00004 -0.00475 0.00170 D104 -3.13454 -0.00025 -0.00535 0.00356 -0.00179 -3.13633 D105 -0.01287 0.00061 0.00142 0.00375 0.00517 -0.00769 D106 3.13282 -0.00018 -0.00351 0.00109 -0.00242 3.13041 D107 3.13177 0.00115 0.00887 0.00337 0.01224 -3.13918 D108 -0.00573 0.00036 0.00394 0.00071 0.00465 -0.00107 D109 3.13819 0.00018 0.00217 -0.00045 0.00171 3.13991 D110 -0.00299 0.00017 0.00238 -0.00079 0.00158 -0.00141 D111 -0.00400 0.00002 0.00281 -0.00407 -0.00126 -0.00526 D112 3.13800 0.00000 0.00302 -0.00441 -0.00139 3.13660 D113 3.14034 0.00014 0.00128 0.00060 0.00188 -3.14096 D114 0.00177 -0.00009 -0.00101 0.00048 -0.00054 0.00123 D115 -0.00166 0.00016 0.00107 0.00095 0.00202 0.00036 D116 -3.14023 -0.00008 -0.00122 0.00082 -0.00040 -3.14063 D117 0.00252 -0.00021 -0.00194 -0.00027 -0.00221 0.00031 D118 -3.13672 -0.00038 -0.00294 -0.00124 -0.00418 -3.14090 D119 3.14106 0.00002 0.00038 -0.00014 0.00024 3.14130 D120 0.00182 -0.00014 -0.00062 -0.00110 -0.00173 0.00009 D121 -3.13632 -0.00083 -0.00546 -0.00318 -0.00864 3.13822 D122 0.00124 -0.00005 -0.00061 -0.00056 -0.00117 0.00007 D123 0.00297 -0.00067 -0.00448 -0.00224 -0.00672 -0.00374 D124 3.14053 0.00011 0.00037 0.00038 0.00076 3.14128 Item Value Threshold Converged? Maximum Force 0.002074 0.000002 NO RMS Force 0.000533 0.000001 NO Maximum Displacement 0.368426 0.000006 NO RMS Displacement 0.070590 0.000004 NO Predicted change in Energy=-2.921873D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981048 7.954177 6.722982 2 9 0 -1.975335 10.839382 2.772136 3 9 0 2.408885 9.287126 -0.053226 4 8 0 1.103332 8.453973 4.505889 5 7 0 1.110404 11.290942 5.052969 6 7 0 2.157512 11.043443 5.888484 7 7 0 2.648602 12.759711 4.486847 8 7 0 -0.488219 7.370002 6.519789 9 7 0 3.760157 4.130452 12.001900 10 6 0 3.048355 11.947087 5.506954 11 6 0 1.425530 12.312634 4.229390 12 6 0 -0.101779 10.485712 5.109680 13 6 0 -0.043958 9.220898 4.192127 14 6 0 -1.350285 8.362565 4.403474 15 6 0 -1.391726 7.143369 3.459038 16 6 0 -1.469627 7.896187 5.836796 17 6 0 -2.193630 7.232006 8.078303 18 6 0 -0.870274 6.995404 7.799516 19 6 0 2.976547 4.619231 11.292215 20 6 0 0.118771 6.389297 8.708347 21 6 0 -0.129388 6.287877 10.090014 22 6 0 0.800344 5.706074 10.939869 23 6 0 2.012070 5.215947 10.419426 24 6 0 2.275793 5.316568 9.042376 25 6 0 1.335748 5.897742 8.201696 26 6 0 0.087938 9.648525 2.727036 27 6 0 1.202550 9.266817 1.971376 28 6 0 1.316085 9.673043 0.648138 29 6 0 0.356939 10.456261 0.019527 30 6 0 -0.759817 10.843509 0.758857 31 6 0 -0.871170 10.437164 2.081572 32 1 0 4.014538 12.027891 5.985969 33 1 0 0.744051 12.697763 3.485439 34 1 0 0.916133 8.017087 5.360266 35 1 0 -2.207102 9.002170 4.183517 36 1 0 -2.746424 7.008856 8.978270 37 1 0 -1.048470 6.679381 10.510252 38 1 0 0.598126 5.636462 12.002400 39 1 0 3.207976 4.937720 8.638965 40 1 0 1.536477 5.965093 7.139680 41 1 0 1.971721 8.652876 2.420031 42 1 0 0.480572 10.752554 -1.015279 43 1 0 -1.542017 11.453923 0.323420 44 1 0 -0.948089 11.114920 4.835904 45 1 0 -0.220265 10.178566 6.147846 46 1 0 -0.518801 6.507431 3.618885 47 1 0 -2.291676 6.553470 3.645514 48 1 0 -1.405420 7.463720 2.415380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.994502 0.000000 3 F 8.760430 5.441833 0.000000 4 O 4.674127 4.263128 4.814991 0.000000 5 N 5.537411 3.863662 5.636892 2.889245 0.000000 6 N 6.053491 5.180124 6.200947 3.119009 1.362269 7 N 7.732167 5.292323 5.720889 4.574669 2.200870 8 N 2.568413 5.319118 7.434588 2.786364 4.481175 9 N 9.377191 12.770832 13.181172 9.052168 10.323830 10 C 7.333195 5.826122 6.196767 4.121540 2.095777 11 C 6.680724 3.982454 5.334930 3.881948 1.349608 12 C 4.159519 3.016522 5.864780 2.438200 1.456365 13 C 4.078763 2.892418 4.903453 1.415237 2.521642 14 C 2.864662 3.030936 5.903249 2.457455 3.879720 15 C 3.719770 3.804332 5.601459 3.006475 5.099375 16 C 1.753021 4.279051 7.188180 2.950011 4.335356 17 C 1.725819 6.419986 9.567049 5.012515 6.045184 18 C 2.556079 6.424319 8.813083 4.107374 5.469758 19 C 8.215394 11.653461 12.281307 8.016758 9.323219 20 C 3.999925 7.708900 9.508270 4.784653 6.194453 21 C 4.716506 8.813345 10.877667 6.115066 7.206911 22 C 6.093852 10.038282 11.673023 7.002775 8.120498 23 C 6.789170 10.295798 11.243149 6.802981 8.155822 24 C 6.322259 9.374939 9.925373 5.638945 7.277819 25 C 5.005022 8.053769 8.987952 4.499703 6.249149 26 C 5.315739 2.382702 3.639678 2.371138 3.025382 27 C 6.465546 3.634987 2.356834 2.663515 3.688060 28 C 7.636988 4.087194 1.354643 4.051375 4.697066 29 C 7.895499 3.628104 2.362764 4.969276 5.157513 30 C 6.989484 2.351763 3.622497 4.818864 4.705031 31 C 5.670935 1.363025 4.079058 3.702569 3.672162 32 H 8.128749 6.900714 6.823620 4.841347 3.138085 33 H 6.845411 3.370080 5.189052 4.379515 2.137875 34 H 4.129041 4.798369 5.757360 0.977688 3.293979 35 H 2.854149 2.328317 6.272043 3.370967 4.123139 36 H 2.456625 7.333731 10.645922 6.075458 6.972760 37 H 4.438849 8.834202 11.416686 6.620560 7.463858 38 H 6.786350 10.903708 12.725734 8.024418 8.973861 39 H 7.146609 9.803877 9.752439 5.820299 7.590956 40 H 4.953598 7.427446 7.970878 3.649520 5.735902 41 H 6.597991 4.525929 2.590441 2.268141 3.825392 42 H 8.927172 4.514812 2.606035 6.012869 6.124555 43 H 7.434610 2.561569 4.521781 5.787108 5.424992 44 H 4.205268 2.321701 6.205941 3.376075 2.077377 45 H 3.591743 3.861653 6.794143 2.724363 2.051052 46 H 4.217956 4.648039 5.457330 2.684608 5.252892 47 H 3.450801 4.385419 6.576384 3.984750 5.999893 48 H 4.612872 3.441971 4.895687 3.412429 5.285251 6 7 8 9 10 6 N 0.000000 7 N 2.269654 0.000000 8 N 4.570844 6.559075 0.000000 9 N 9.366525 11.496769 7.654863 0.000000 10 C 1.325043 1.364104 5.872214 10.187776 0.000000 11 C 2.213422 1.327429 5.773905 11.524344 2.097464 12 C 2.453975 3.622649 3.441714 10.139358 3.495252 13 C 3.323517 4.456448 3.006858 10.068589 4.327040 14 C 4.658004 5.944152 2.491411 10.087789 5.780528 15 C 5.806020 6.994565 3.199357 10.421135 6.854487 16 C 4.802503 6.514295 1.306336 8.918515 6.077068 17 C 6.185046 8.179320 2.314397 7.775721 7.504814 18 C 5.404271 7.522200 1.387079 6.878145 6.717935 19 C 8.434550 10.615460 6.507487 1.164733 9.336588 20 C 5.811125 8.050049 2.473864 5.404588 7.051270 21 C 6.745234 8.999853 3.747834 4.841317 7.945385 22 C 7.473012 9.737112 4.895524 3.517242 8.574402 23 C 7.383110 9.618163 5.108675 2.595830 8.397293 24 C 6.538970 8.734542 4.268465 3.516958 7.553797 25 C 5.701271 7.912667 2.884998 4.841759 6.840265 26 C 4.027864 4.396978 4.461906 11.399887 4.666412 27 C 4.405915 4.540811 5.210055 11.555735 4.805326 28 C 5.481534 5.102823 6.560168 12.868633 5.637387 29 C 6.166968 5.523997 7.245185 13.970506 6.291116 30 C 5.904562 5.402505 6.732559 13.852845 6.185829 31 C 4.902353 4.854726 5.408504 12.634743 5.419944 32 H 2.104088 2.156087 6.500440 9.931046 1.081432 33 H 3.241800 2.152665 6.253864 12.450937 3.155923 34 H 3.313437 5.124138 1.932723 8.204006 4.473565 35 H 5.111122 6.147275 3.328168 10.975834 6.167970 36 H 7.062101 9.074774 3.357685 7.730663 8.367534 37 H 7.119277 9.323099 4.088353 5.643133 8.340606 38 H 8.309459 10.555978 5.851865 3.502357 9.381814 39 H 6.778530 8.873360 4.905992 3.502273 7.678945 40 H 5.266955 7.378427 2.541147 5.652597 6.382462 41 H 4.216574 4.647149 4.950261 10.745373 4.641128 42 H 7.110463 6.245192 8.316097 14.968463 7.110552 43 H 6.695143 6.049834 7.495592 14.769333 6.941452 44 H 3.279907 3.970310 4.131751 11.059018 4.136952 45 H 2.543443 4.201383 2.845730 9.310929 3.771244 46 H 5.734905 7.062351 3.026584 9.707444 6.773423 47 H 6.707163 7.976942 3.490077 10.598344 7.814857 48 H 6.129548 6.983809 4.206688 11.388382 7.035235 11 12 13 14 15 11 C 0.000000 12 C 2.538745 0.000000 13 C 3.423392 1.563650 0.000000 14 C 4.830993 2.562274 1.577306 0.000000 15 C 5.937312 3.944596 2.582639 1.542762 0.000000 16 C 5.520027 3.017507 2.548005 1.512006 2.495303 17 C 7.329749 4.875978 4.866122 3.936211 4.689191 18 C 6.803635 4.473036 4.318434 3.692240 4.374191 19 C 10.558295 9.061756 8.983876 8.954819 9.317281 20 C 7.540199 5.457075 5.332981 4.958210 5.514115 21 C 8.547654 6.513548 6.587487 6.175083 6.804058 22 C 9.437586 7.592751 7.654989 7.376083 7.926778 23 C 9.435229 7.773814 7.684148 7.576168 7.984220 24 C 8.534209 6.916574 6.644543 6.629175 6.925428 25 C 7.545735 5.716337 5.387355 5.264657 5.611016 26 C 3.338218 2.532562 1.531912 2.555900 3.000173 27 C 3.798071 3.610531 2.547082 3.640020 3.667757 28 C 4.450256 4.751434 3.822827 4.788468 4.651091 29 C 4.723447 5.110866 4.370061 5.149483 5.085600 30 C 4.356451 4.414827 3.864280 4.448254 4.623994 31 C 3.661330 3.124702 2.572553 3.150356 3.607975 32 H 3.141594 4.482217 5.250568 6.687319 7.711785 33 H 1.079908 2.871717 3.634412 4.901324 5.950927 34 H 4.471027 2.681986 1.932740 2.484242 3.115166 35 H 4.915007 2.736980 2.174192 1.091609 2.155191 36 H 8.251492 5.835123 5.924831 4.970965 5.684648 37 H 8.792238 6.674621 6.883826 6.341683 7.074795 38 H 10.279862 8.456635 8.617472 8.304916 8.900523 39 H 8.775581 7.361423 6.978184 7.102584 7.270061 40 H 6.983794 5.219270 4.667559 4.644146 4.848693 41 H 4.118972 3.859133 2.743344 3.879955 3.830264 42 H 5.552778 6.158365 5.453272 6.198949 6.045761 43 H 4.979992 5.091170 4.711420 5.122509 5.332501 44 H 2.726985 1.089540 2.195273 2.814999 4.226795 45 H 3.308075 1.089112 2.184730 2.760007 4.220714 46 H 6.152521 4.268852 2.813714 2.179098 1.091772 47 H 6.879425 4.733070 3.530750 2.175671 1.092091 48 H 5.900582 4.253372 2.845714 2.182540 1.091804 16 17 18 19 20 16 C 0.000000 17 C 2.447380 0.000000 18 C 2.241183 1.372944 0.000000 19 C 7.763279 6.624693 5.713421 0.000000 20 C 3.611029 2.540534 1.473618 4.239858 0.000000 21 C 4.740545 3.033061 2.509161 3.725117 1.407435 22 C 5.999226 4.413718 3.783537 2.457893 2.431260 23 C 6.348732 5.218550 4.282324 1.431100 2.808758 24 C 5.564023 4.957226 3.776365 2.457460 2.432091 25 C 4.178117 3.775182 2.496626 3.725335 1.406895 26 C 3.894523 6.299300 5.804074 10.344088 6.811725 27 C 4.894960 7.277984 6.589623 10.565281 7.405503 28 C 6.151389 8.572287 7.943055 11.899350 8.785415 29 C 6.612938 9.046828 8.603012 12.961743 9.596485 30 C 5.914051 8.286920 8.024399 12.792720 9.154578 31 C 4.573448 6.926956 6.673874 11.553754 7.828114 32 H 6.867991 8.119096 7.244050 9.171800 7.374421 33 H 5.786569 7.720030 7.330361 11.453928 8.213799 34 H 2.435888 4.204129 3.191399 7.139941 3.807248 35 H 2.121415 4.278203 4.346225 9.829240 5.719342 36 H 3.505200 1.079499 2.215758 6.619445 2.943816 37 H 4.847595 2.744297 2.734907 4.588731 2.166440 38 H 6.884521 5.073284 4.654800 2.682537 3.412818 39 H 6.203600 5.895374 4.644444 2.682299 3.413953 40 H 3.803064 4.049665 2.699885 4.596596 2.156515 41 H 4.908130 7.168337 6.305791 9.797735 6.935426 42 H 7.675483 10.111322 9.676857 13.975763 10.663855 43 H 6.562015 8.853665 8.730501 13.691052 9.935575 44 H 3.410870 5.209754 5.075378 9.963970 6.202058 45 H 2.620480 4.037704 3.644591 8.221335 4.585813 46 H 2.784213 4.818347 4.223663 8.640761 5.130602 47 H 2.698216 4.485492 4.412643 9.485119 5.609767 48 H 3.449238 5.722208 5.430896 10.300047 6.563458 21 22 23 24 25 21 C 0.000000 22 C 1.387497 0.000000 23 C 2.417310 1.406899 0.000000 24 C 2.797478 2.434984 1.405682 0.000000 25 C 2.421688 2.796603 2.416730 1.388594 0.000000 26 C 8.096582 9.137892 9.084212 7.964677 6.752577 27 C 8.749882 9.657874 9.403958 8.170396 7.084158 28 C 10.133990 11.041855 10.762350 9.505954 8.444496 29 C 10.909934 11.916995 11.762579 10.559842 9.417327 30 C 10.402966 11.510010 11.518655 10.410509 9.178663 31 C 9.049971 10.180698 10.251537 9.196558 7.933017 32 H 8.183096 8.650869 8.370663 7.576722 7.047275 33 H 9.244996 10.220343 10.279379 9.365246 8.296594 34 H 5.143326 6.040378 5.885794 4.764391 3.569513 35 H 6.824294 8.096745 8.427542 7.568918 6.191528 36 H 2.933371 4.257308 5.285331 5.300058 4.301369 37 H 1.083784 2.133075 3.393640 3.881063 3.409529 38 H 2.147287 1.083840 2.163764 3.417402 3.880426 39 H 3.881554 3.417780 2.162786 1.084081 2.148973 40 H 3.403494 3.879487 3.397668 2.141828 1.082916 41 H 8.296778 9.090842 8.706574 7.421514 6.436060 42 H 11.984695 12.980554 12.796562 11.572778 10.452423 43 H 11.138668 12.297700 12.388431 11.325326 10.060811 44 H 7.181663 8.340924 8.645007 7.855490 6.615392 45 H 5.539532 6.633876 6.917898 6.184468 4.996492 46 H 6.486552 7.481920 7.370251 6.216283 4.981288 47 H 6.802765 7.967828 8.136159 7.177592 5.860629 48 H 7.868347 8.978955 8.988687 7.879003 6.591491 26 27 28 29 30 26 C 0.000000 27 C 1.399672 0.000000 28 C 2.414696 1.388837 0.000000 29 C 2.838204 2.437120 1.388720 0.000000 30 C 2.453651 2.794109 2.385711 1.394172 0.000000 31 C 1.399452 2.383731 2.724462 2.400135 1.388196 32 H 5.630295 5.625635 6.428017 7.172621 7.177739 33 H 3.209909 3.778095 4.186458 4.145688 3.624103 34 H 3.206462 3.623318 5.010619 5.897946 5.654240 35 H 2.793980 4.073000 5.036051 5.101715 4.148910 36 H 7.353869 8.354002 9.643286 10.088337 9.284930 37 H 8.407479 9.201866 10.574234 11.238119 10.607214 38 H 10.118761 10.684861 12.071815 12.918123 12.464935 39 H 8.177850 8.198754 9.479233 10.624379 10.616865 40 H 5.927678 6.142007 7.479143 8.500499 8.353850 41 H 2.152720 1.081591 2.147139 3.409126 3.875522 42 H 3.921474 3.413030 2.151832 1.083465 2.166656 43 H 3.419589 3.877092 3.383153 2.166498 1.083535 44 H 2.769657 4.030665 4.974222 5.033331 4.090406 45 H 3.475324 4.505395 5.732600 6.161702 5.456598 46 H 3.321144 3.645757 4.713092 5.414384 5.199944 47 H 4.010677 4.730180 5.633110 5.949346 5.392941 48 H 2.664699 3.201532 3.925664 4.219161 3.818879 31 32 33 34 35 31 C 0.000000 32 H 6.453284 0.000000 33 H 3.112891 4.171027 0.000000 34 H 4.449838 5.106678 5.045127 0.000000 35 H 2.874386 7.149310 4.780588 3.479903 0.000000 36 H 7.926810 8.936173 8.643973 5.246028 5.220520 37 H 9.230115 8.643480 9.422423 5.671991 6.838520 38 H 11.118831 9.419112 11.064443 7.063034 8.962825 39 H 9.480650 7.613110 9.635768 5.048259 8.105174 40 H 7.168029 6.650515 7.701316 2.786005 5.654832 41 H 3.373465 5.317871 4.359286 3.188020 4.549115 42 H 3.393694 7.945620 4.910165 6.951263 6.108593 43 H 2.138909 7.954195 4.095316 6.574508 4.621015 44 H 2.837537 5.175310 2.681881 3.653334 2.544492 45 H 4.126152 4.623825 3.790074 2.565867 3.031505 46 H 4.234418 7.525272 6.319241 2.714867 3.064782 47 H 4.421180 8.672678 6.855187 3.920789 2.508531 48 H 3.039444 7.934527 5.758512 3.790538 2.477060 36 37 38 39 40 36 H 0.000000 37 H 2.310535 0.000000 38 H 4.713263 2.454683 0.000000 39 H 6.313447 4.965121 4.314191 0.000000 40 H 4.776306 4.307310 4.963320 2.469263 0.000000 41 H 8.244646 8.858212 10.139394 7.348867 5.448734 42 H 11.148982 12.319358 13.987430 11.595493 9.515150 43 H 9.803859 11.261057 13.222014 11.583248 9.277165 44 H 6.103521 7.202938 9.152210 8.360260 6.164510 45 H 4.943668 5.653390 7.454951 6.739805 4.671535 46 H 5.825525 6.913831 8.502320 6.446244 4.112699 47 H 5.371448 6.977538 8.889848 7.602064 5.216334 48 H 6.713920 8.140612 9.963134 8.148443 5.763650 41 42 43 44 45 41 H 0.000000 42 H 4.293428 0.000000 43 H 4.958629 2.524856 0.000000 44 H 4.519226 6.033965 4.564010 0.000000 45 H 4.585753 7.220179 6.107168 1.768524 0.000000 46 H 3.498983 6.363591 6.031156 4.784807 4.467885 47 H 4.907735 6.858619 5.967641 4.901947 4.867620 48 H 3.580390 5.113004 4.507402 4.404470 4.765111 46 47 48 46 H 0.000000 47 H 1.773673 0.000000 48 H 1.774545 1.768399 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): 0.2259734 0.0709429 0.0646336 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 3100.8315715866 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.052052 -0.002711 0.006454 Rot= 0.999999 0.000084 -0.000783 0.001228 Ang= 0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41470572. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3709. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3689 3476. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3709. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3716 3715. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44394251 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000270371 0.000712285 -0.000237504 2 9 -0.000561367 -0.000013841 0.000396686 3 9 -0.000916561 0.000321103 0.000426629 4 8 -0.001117369 0.000839259 -0.000619122 5 7 -0.000306260 -0.001146218 0.000952198 6 7 -0.000028029 -0.000558532 0.000153592 7 7 -0.000838311 -0.000367242 -0.000299962 8 7 0.000068846 0.000700341 0.000378067 9 7 -0.000564414 0.000496844 -0.000532993 10 6 -0.001218008 0.000318617 -0.000636239 11 6 0.001524313 0.000987890 0.000574381 12 6 0.001010263 -0.000261369 -0.000442634 13 6 0.000517067 0.000190247 0.000047214 14 6 0.000756785 0.000247906 0.000110927 15 6 0.000055530 0.000009182 0.000385726 16 6 -0.000182954 -0.000586267 -0.000192372 17 6 0.000059424 -0.000066325 -0.000371926 18 6 0.000399450 -0.000027878 -0.000338099 19 6 0.000901030 -0.000887099 0.000920216 20 6 0.000280427 -0.000027283 0.000059310 21 6 0.000484026 -0.000198124 -0.000713871 22 6 0.000415722 -0.000052444 -0.000856760 23 6 0.000068798 0.000096129 0.000116414 24 6 -0.000839820 0.000251424 0.000625084 25 6 -0.000641271 0.000126817 0.000189477 26 6 -0.000199700 -0.000012854 -0.000446845 27 6 -0.000172815 -0.000082960 0.000025577 28 6 0.000955723 -0.000256389 -0.000622867 29 6 0.000163253 -0.000156044 0.000067468 30 6 0.000124095 -0.000159934 0.000233169 31 6 0.000362164 -0.000047367 -0.000081868 32 1 0.000103165 0.000015601 0.000008165 33 1 0.000017607 0.000232515 -0.000424239 34 1 0.000535223 -0.001085516 0.000850664 35 1 -0.000440202 0.000558264 -0.000327257 36 1 -0.000056284 -0.000094493 0.000192738 37 1 -0.000372516 0.000249141 0.000031355 38 1 0.000206991 -0.000122648 0.000289907 39 1 0.000229188 -0.000087808 0.000143589 40 1 -0.000119070 0.000253545 -0.000333144 41 1 0.000085378 0.000123957 0.000103136 42 1 0.000141866 0.000009312 -0.000178872 43 1 -0.000282955 0.000157882 -0.000028522 44 1 -0.000242786 0.000396337 -0.000353582 45 1 -0.000043399 -0.000395732 0.000771447 46 1 0.000347038 -0.000162229 0.000013544 47 1 -0.000428824 -0.000454216 0.000158093 48 1 0.000029913 0.000016216 -0.000186093 ------------------------------------------------------------------- Cartesian Forces: Max 0.001524313 RMS 0.000470521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001722546 RMS 0.000357436 Search for a local minimum. Step number 4 out of a maximum of 270 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= -1.70D-04 DEPred=-2.92D-04 R= 5.83D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 4.2426D-01 6.1280D-01 Trust test= 5.83D-01 RLast= 2.04D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00231 0.00358 0.00565 0.00656 Eigenvalues --- 0.00969 0.01106 0.01161 0.01327 0.01475 Eigenvalues --- 0.01599 0.01624 0.01676 0.01738 0.01749 Eigenvalues --- 0.01926 0.02021 0.02024 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02458 0.02489 0.02742 0.04158 0.04385 Eigenvalues --- 0.04707 0.05346 0.05401 0.05496 0.05572 Eigenvalues --- 0.05858 0.06711 0.07497 0.09644 0.12689 Eigenvalues --- 0.15672 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16021 0.16310 0.16977 Eigenvalues --- 0.17681 0.18175 0.20037 0.21769 0.22052 Eigenvalues --- 0.22386 0.22694 0.23117 0.23524 0.23719 Eigenvalues --- 0.23744 0.24295 0.24610 0.24946 0.24991 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25243 Eigenvalues --- 0.25818 0.26435 0.27337 0.28254 0.28837 Eigenvalues --- 0.29207 0.30340 0.32145 0.34009 0.34351 Eigenvalues --- 0.34437 0.34497 0.34616 0.34799 0.35142 Eigenvalues --- 0.35351 0.35367 0.35388 0.35443 0.35456 Eigenvalues --- 0.35494 0.35678 0.35761 0.35869 0.35937 Eigenvalues --- 0.36281 0.38027 0.40693 0.41159 0.41874 Eigenvalues --- 0.42367 0.42656 0.43281 0.44761 0.45167 Eigenvalues --- 0.45962 0.46077 0.46107 0.46411 0.46529 Eigenvalues --- 0.47235 0.47518 0.47742 0.48722 0.50399 Eigenvalues --- 0.51449 0.52486 0.52679 0.54640 0.58628 Eigenvalues --- 0.61637 0.63490 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.59252957D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49196 0.21943 0.23640 0.05221 Iteration 1 RMS(Cart)= 0.05837761 RMS(Int)= 0.00035187 Iteration 2 RMS(Cart)= 0.00095784 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31273 -0.00009 0.00214 -0.00340 -0.00126 3.31147 R2 3.26133 0.00033 0.00066 -0.00039 0.00027 3.26160 R3 2.57574 0.00065 0.00091 -0.00080 0.00012 2.57586 R4 2.55990 -0.00105 -0.00251 0.00283 0.00032 2.56022 R5 2.67441 -0.00029 -0.00192 0.00252 0.00060 2.67501 R6 1.84756 0.00113 -0.00053 0.00185 0.00132 1.84888 R7 2.57431 -0.00052 0.00053 -0.00134 -0.00081 2.57350 R8 2.55039 0.00092 0.00121 -0.00089 0.00032 2.55071 R9 2.75213 -0.00093 -0.00240 0.00240 0.00000 2.75213 R10 2.50397 -0.00002 -0.00032 0.00044 0.00013 2.50409 R11 2.57778 -0.00036 -0.00011 -0.00021 -0.00032 2.57746 R12 2.50848 -0.00155 -0.00149 0.00084 -0.00065 2.50783 R13 2.46862 -0.00036 -0.00110 0.00137 0.00027 2.46889 R14 2.62120 -0.00070 -0.00035 -0.00016 -0.00051 2.62069 R15 2.20103 -0.00091 -0.00036 0.00019 -0.00017 2.20086 R16 2.04361 0.00010 0.00023 -0.00026 -0.00003 2.04358 R17 2.04073 0.00037 0.00047 -0.00021 0.00026 2.04099 R18 2.95487 -0.00045 -0.00003 -0.00067 -0.00069 2.95418 R19 2.05893 0.00051 0.00059 -0.00004 0.00055 2.05948 R20 2.05812 0.00085 0.00072 -0.00003 0.00069 2.05881 R21 2.98068 -0.00090 -0.00151 0.00103 -0.00048 2.98019 R22 2.89489 0.00005 0.00043 -0.00056 -0.00013 2.89477 R23 2.91540 0.00025 0.00004 0.00038 0.00042 2.91582 R24 2.85728 -0.00083 -0.00093 0.00020 -0.00073 2.85655 R25 2.06284 0.00074 0.00081 -0.00047 0.00034 2.06319 R26 2.06315 0.00038 0.00025 0.00012 0.00037 2.06352 R27 2.06375 0.00062 0.00061 -0.00003 0.00058 2.06433 R28 2.06321 0.00018 0.00052 -0.00047 0.00004 2.06325 R29 2.59449 0.00026 0.00016 0.00001 0.00018 2.59466 R30 2.03996 0.00021 0.00027 -0.00014 0.00013 2.04009 R31 2.78473 -0.00005 -0.00006 0.00009 0.00003 2.78476 R32 2.70439 0.00063 0.00044 0.00009 0.00053 2.70491 R33 2.65967 -0.00053 -0.00037 -0.00002 -0.00038 2.65928 R34 2.65865 -0.00078 -0.00034 -0.00032 -0.00066 2.65798 R35 2.62199 0.00039 -0.00006 0.00050 0.00045 2.62244 R36 2.04806 0.00042 0.00053 -0.00021 0.00031 2.04837 R37 2.65865 -0.00057 -0.00017 -0.00038 -0.00055 2.65811 R38 2.04816 0.00025 0.00039 -0.00025 0.00015 2.04831 R39 2.65635 -0.00037 -0.00028 0.00000 -0.00028 2.65608 R40 2.62406 0.00044 -0.00001 0.00048 0.00047 2.62453 R41 2.04862 0.00017 0.00036 -0.00031 0.00005 2.04867 R42 2.04641 0.00032 0.00026 0.00002 0.00029 2.04670 R43 2.64500 -0.00004 0.00011 -0.00023 -0.00012 2.64488 R44 2.64458 -0.00021 -0.00039 0.00057 0.00017 2.64475 R45 2.62452 0.00013 0.00046 -0.00058 -0.00013 2.62439 R46 2.04391 0.00003 0.00003 0.00005 0.00008 2.04399 R47 2.62430 -0.00007 0.00043 -0.00074 -0.00031 2.62399 R48 2.63460 0.00036 -0.00007 0.00047 0.00040 2.63500 R49 2.04745 0.00019 0.00030 -0.00019 0.00011 2.04756 R50 2.62331 -0.00004 -0.00008 0.00009 0.00001 2.62332 R51 2.04758 0.00030 0.00033 -0.00007 0.00025 2.04784 A1 1.56057 -0.00053 -0.00083 0.00030 -0.00054 1.56003 A2 1.85529 0.00172 0.00176 0.00193 0.00369 1.85898 A3 1.90958 0.00005 -0.00120 0.00231 0.00111 1.91069 A4 2.11232 -0.00016 -0.00169 0.00195 0.00026 2.11258 A5 2.26097 0.00011 0.00281 -0.00410 -0.00129 2.25968 A6 1.78879 -0.00071 0.00129 -0.00365 -0.00236 1.78643 A7 1.78689 -0.00022 0.00147 -0.00335 -0.00188 1.78501 A8 1.96516 -0.00002 -0.00028 0.00031 0.00002 1.96517 A9 2.00928 0.00074 -0.00143 0.00413 0.00270 2.01199 A10 2.12243 -0.00033 0.00102 -0.00244 -0.00141 2.12102 A11 2.15143 -0.00040 0.00042 -0.00169 -0.00128 2.15015 A12 1.93023 0.00014 -0.00014 0.00056 0.00043 1.93066 A13 2.14483 0.00022 -0.00013 0.00093 0.00080 2.14564 A14 2.20799 -0.00036 0.00030 -0.00153 -0.00123 2.20676 A15 1.97535 0.00082 -0.00097 0.00331 0.00234 1.97769 A16 1.89382 -0.00025 0.00213 -0.00318 -0.00105 1.89277 A17 1.85834 -0.00029 -0.00051 -0.00054 -0.00105 1.85729 A18 1.92666 -0.00013 -0.00118 0.00188 0.00071 1.92737 A19 1.91268 -0.00039 0.00080 -0.00261 -0.00181 1.91086 A20 1.89429 0.00023 -0.00021 0.00099 0.00079 1.89508 A21 1.91582 0.00005 0.00177 -0.00284 -0.00106 1.91477 A22 1.92495 0.00024 -0.00304 0.00398 0.00093 1.92589 A23 1.86869 -0.00010 0.00163 -0.00179 -0.00016 1.86853 A24 1.90808 -0.00087 -0.00089 -0.00117 -0.00206 1.90602 A25 1.91622 0.00068 -0.00026 0.00213 0.00188 1.91810 A26 1.92982 0.00003 0.00084 -0.00032 0.00052 1.93034 A27 1.95009 0.00069 -0.00075 0.00242 0.00168 1.95177 A28 1.93932 -0.00101 -0.00390 0.00231 -0.00158 1.93774 A29 1.87991 0.00005 0.00177 -0.00181 -0.00004 1.87987 A30 1.91180 0.00020 0.00038 -0.00105 -0.00065 1.91115 A31 1.89505 -0.00006 0.00152 -0.00026 0.00126 1.89631 A32 1.88577 0.00014 0.00116 -0.00182 -0.00066 1.88511 A33 1.92753 -0.00008 -0.00080 0.00089 0.00009 1.92762 A34 1.92247 0.00011 0.00067 -0.00051 0.00016 1.92263 A35 1.93225 0.00006 -0.00001 0.00013 0.00012 1.93237 A36 1.89573 -0.00004 0.00031 -0.00065 -0.00034 1.89540 A37 1.89747 -0.00004 -0.00045 0.00025 -0.00020 1.89726 A38 1.88744 -0.00001 0.00029 -0.00014 0.00016 1.88759 A39 1.97877 0.00050 0.00053 0.00012 0.00067 1.97944 A40 2.13774 0.00011 -0.00134 0.00248 0.00117 2.13891 A41 2.16587 -0.00060 0.00105 -0.00263 -0.00155 2.16432 A42 1.93096 0.00018 0.00000 0.00058 0.00057 1.93153 A43 2.10316 -0.00002 0.00083 -0.00125 -0.00043 2.10273 A44 2.24882 -0.00016 -0.00082 0.00075 -0.00008 2.24874 A45 1.98919 -0.00013 0.00060 -0.00130 -0.00070 1.98849 A46 2.08888 -0.00027 -0.00083 0.00090 0.00006 2.08894 A47 2.20505 0.00040 0.00024 0.00038 0.00062 2.20567 A48 2.11384 0.00037 0.00073 -0.00040 0.00033 2.11417 A49 2.09691 -0.00016 -0.00043 0.00044 0.00001 2.09692 A50 2.07244 -0.00020 -0.00030 -0.00004 -0.00034 2.07210 A51 2.10990 0.00013 0.00014 0.00008 0.00022 2.11012 A52 2.09919 -0.00022 -0.00034 -0.00012 -0.00046 2.09873 A53 2.07398 0.00009 0.00019 0.00004 0.00024 2.07422 A54 2.09050 0.00030 0.00056 -0.00022 0.00034 2.09083 A55 2.09714 0.00013 0.00046 -0.00013 0.00033 2.09748 A56 2.09551 -0.00043 -0.00102 0.00035 -0.00067 2.09484 A57 2.09451 0.00026 0.00031 0.00002 0.00033 2.09484 A58 2.09539 0.00039 0.00080 -0.00037 0.00043 2.09582 A59 2.09328 -0.00065 -0.00111 0.00035 -0.00076 2.09252 A60 2.08983 0.00046 0.00087 -0.00031 0.00057 2.09039 A61 2.09538 -0.00046 -0.00100 0.00030 -0.00070 2.09468 A62 2.09797 0.00000 0.00012 0.00001 0.00013 2.09811 A63 2.11040 -0.00004 -0.00018 0.00016 -0.00002 2.11038 A64 2.08493 -0.00025 -0.00065 0.00024 -0.00041 2.08452 A65 2.08780 0.00029 0.00083 -0.00040 0.00043 2.08823 A66 2.10455 0.00038 0.00101 -0.00163 -0.00061 2.10394 A67 2.14053 -0.00061 -0.00117 0.00150 0.00034 2.14087 A68 2.03806 0.00023 0.00015 0.00010 0.00025 2.03831 A69 2.09407 -0.00006 0.00032 -0.00051 -0.00018 2.09388 A70 2.09112 -0.00001 -0.00039 0.00045 0.00006 2.09119 A71 2.09799 0.00008 0.00007 0.00005 0.00012 2.09811 A72 2.06680 0.00020 0.00098 -0.00108 -0.00010 2.06670 A73 2.07542 -0.00012 -0.00001 -0.00021 -0.00022 2.07520 A74 2.14097 -0.00008 -0.00097 0.00129 0.00032 2.14129 A75 2.05992 0.00002 0.00066 -0.00089 -0.00023 2.05968 A76 2.10336 -0.00014 -0.00126 0.00144 0.00018 2.10354 A77 2.11991 0.00012 0.00060 -0.00055 0.00005 2.11996 A78 2.08086 -0.00001 -0.00016 0.00031 0.00015 2.08101 A79 2.11954 0.00012 0.00070 -0.00075 -0.00005 2.11950 A80 2.08278 -0.00011 -0.00054 0.00043 -0.00010 2.08267 A81 2.08037 -0.00013 -0.00010 0.00037 0.00027 2.08064 A82 2.05031 0.00024 0.00010 -0.00006 0.00004 2.05034 A83 2.15250 -0.00011 0.00000 -0.00031 -0.00031 2.15219 A84 3.14176 -0.00002 -0.00120 0.00486 0.00366 3.14542 A85 3.14529 -0.00023 -0.00166 -0.00411 -0.00577 3.13952 D1 0.00704 -0.00028 -0.00263 -0.00498 -0.00761 -0.00057 D2 3.10725 0.00007 0.00597 -0.00554 0.00045 3.10771 D3 0.00247 0.00022 0.00121 0.00503 0.00624 0.00871 D4 -3.11713 0.00010 0.00123 0.00172 0.00295 -3.11418 D5 1.28649 -0.00043 -0.02321 0.03321 0.01000 1.29650 D6 -0.81693 0.00047 -0.02132 0.03396 0.01265 -0.80429 D7 -2.91756 0.00036 -0.02158 0.03316 0.01158 -2.90598 D8 0.00018 0.00005 0.00094 -0.00052 0.00042 0.00060 D9 3.11698 0.00011 -0.00196 0.00554 0.00357 3.12055 D10 -0.00186 0.00001 -0.00037 0.00062 0.00025 -0.00162 D11 -3.12732 -0.00007 -0.00266 0.00265 0.00000 -3.12733 D12 -3.11591 -0.00005 0.00297 -0.00625 -0.00328 -3.11919 D13 0.04182 -0.00014 0.00068 -0.00421 -0.00353 0.03829 D14 -1.54748 0.00017 -0.00728 0.01372 0.00644 -1.54105 D15 2.59090 -0.00003 -0.00666 0.01138 0.00472 2.59562 D16 0.55494 -0.00002 -0.00721 0.01209 0.00487 0.55981 D17 1.56378 0.00024 -0.01094 0.02126 0.01033 1.57411 D18 -0.58102 0.00004 -0.01031 0.01892 0.00861 -0.57241 D19 -2.61698 0.00005 -0.01086 0.01963 0.00877 -2.60821 D20 0.00156 -0.00010 -0.00125 0.00027 -0.00097 0.00059 D21 3.13355 0.00002 -0.00032 0.00090 0.00058 3.13413 D22 -0.00264 0.00010 0.00104 0.00008 0.00112 -0.00152 D23 -3.13445 -0.00002 0.00009 -0.00055 -0.00046 -3.13491 D24 0.00260 -0.00006 -0.00036 -0.00042 -0.00078 0.00182 D25 3.12734 0.00003 0.00203 -0.00252 -0.00049 3.12684 D26 -0.01454 0.00027 0.00330 0.00349 0.00679 -0.00775 D27 -3.11399 -0.00011 -0.00542 0.00392 -0.00149 -3.11547 D28 0.01673 -0.00010 -0.00237 0.00050 -0.00187 0.01486 D29 -3.13675 -0.00011 -0.00206 -0.00081 -0.00286 -3.13961 D30 0.95510 -0.00003 -0.00998 -0.00552 -0.01550 0.93960 D31 3.06872 -0.00025 -0.01318 -0.00313 -0.01631 3.05241 D32 -1.09459 -0.00035 -0.01287 -0.00293 -0.01580 -1.11038 D33 3.08160 0.00012 -0.00877 -0.00592 -0.01470 3.06690 D34 -1.08797 -0.00010 -0.01197 -0.00354 -0.01550 -1.10347 D35 1.03191 -0.00019 -0.01166 -0.00333 -0.01499 1.01692 D36 -1.11614 0.00008 -0.00925 -0.00518 -0.01443 -1.13057 D37 0.99748 -0.00015 -0.01245 -0.00279 -0.01524 0.98224 D38 3.11736 -0.00024 -0.01214 -0.00258 -0.01473 3.10263 D39 -1.09490 0.00038 0.02068 0.02340 0.04408 -1.05082 D40 1.04617 0.00039 0.01787 0.02544 0.04330 1.08947 D41 3.10845 0.00001 0.01813 0.02344 0.04157 -3.13316 D42 3.08022 0.00072 0.02095 0.02516 0.04612 3.12634 D43 -1.06190 0.00073 0.01814 0.02720 0.04534 -1.01656 D44 1.00038 0.00036 0.01840 0.02521 0.04361 1.04399 D45 0.96859 0.00042 0.02132 0.02347 0.04480 1.01338 D46 3.10966 0.00044 0.01851 0.02551 0.04401 -3.12952 D47 -1.11125 0.00006 0.01876 0.02352 0.04229 -1.06896 D48 0.00069 -0.00018 -0.01420 0.02355 0.00935 0.01004 D49 -3.13041 -0.00020 -0.01401 0.02567 0.01165 -3.11876 D50 2.07957 0.00019 -0.01126 0.02029 0.00903 2.08860 D51 -1.05154 0.00017 -0.01107 0.02241 0.01133 -1.04021 D52 -2.09683 -0.00043 -0.01199 0.02001 0.00801 -2.08881 D53 1.05525 -0.00045 -0.01181 0.02213 0.01032 1.06557 D54 1.02089 -0.00043 -0.00452 -0.00265 -0.00717 1.01372 D55 3.11489 -0.00046 -0.00421 -0.00322 -0.00743 3.10746 D56 -1.08161 -0.00036 -0.00342 -0.00363 -0.00705 -1.08866 D57 -1.13580 0.00026 0.00069 -0.00653 -0.00584 -1.14164 D58 0.95819 0.00023 0.00100 -0.00710 -0.00610 0.95210 D59 3.04488 0.00033 0.00179 -0.00751 -0.00572 3.03916 D60 3.09175 0.00001 -0.00181 -0.00359 -0.00540 3.08634 D61 -1.09744 -0.00002 -0.00150 -0.00416 -0.00566 -1.10310 D62 0.98924 0.00008 -0.00071 -0.00458 -0.00529 0.98396 D63 2.38149 -0.00036 0.00270 -0.00704 -0.00434 2.37715 D64 -0.80597 0.00005 0.01222 -0.00758 0.00465 -0.80132 D65 -1.73868 -0.00005 -0.00063 -0.00311 -0.00374 -1.74242 D66 1.35705 0.00037 0.00889 -0.00364 0.00525 1.36229 D67 0.32275 0.00007 0.00208 -0.00506 -0.00298 0.31978 D68 -2.86471 0.00049 0.01161 -0.00560 0.00601 -2.85869 D69 -0.01106 -0.00012 0.00033 -0.00425 -0.00392 -0.01498 D70 -3.13983 -0.00010 0.00000 -0.00285 -0.00284 3.14051 D71 3.10620 0.00001 0.00034 -0.00062 -0.00028 3.10592 D72 -0.02258 0.00003 0.00001 0.00078 0.00080 -0.02178 D73 2.87667 0.00004 0.00296 -0.00278 0.00017 2.87684 D74 -0.26615 0.00004 0.00260 -0.00242 0.00017 -0.26597 D75 -0.27840 0.00002 0.00331 -0.00427 -0.00096 -0.27936 D76 2.86197 0.00002 0.00295 -0.00391 -0.00096 2.86101 D77 3.13199 -0.00002 -0.00105 0.00097 -0.00008 3.13191 D78 -0.02630 -0.00004 -0.00146 0.00118 -0.00028 -0.02658 D79 -0.00839 -0.00002 -0.00069 0.00061 -0.00008 -0.00847 D80 3.11650 -0.00004 -0.00110 0.00082 -0.00028 3.11622 D81 -3.13504 0.00002 0.00107 -0.00099 0.00008 -3.13496 D82 -0.00443 0.00008 0.00193 -0.00114 0.00080 -0.00363 D83 0.00536 0.00002 0.00072 -0.00064 0.00008 0.00544 D84 3.13597 0.00008 0.00158 -0.00079 0.00080 3.13677 D85 0.00607 0.00000 0.00001 -0.00006 -0.00006 0.00602 D86 3.13881 0.00000 0.00002 -0.00013 -0.00011 3.13870 D87 -3.11906 0.00002 0.00041 -0.00027 0.00015 -3.11891 D88 0.01368 0.00001 0.00043 -0.00034 0.00009 0.01377 D89 3.13772 0.00002 0.00090 -0.00094 -0.00003 3.13769 D90 -0.00062 0.00002 0.00067 -0.00047 0.00019 -0.00043 D91 0.00497 0.00002 0.00088 -0.00086 0.00002 0.00499 D92 -3.13337 0.00002 0.00064 -0.00040 0.00025 -3.13312 D93 -3.14070 -0.00002 -0.00088 0.00091 0.00003 -3.14066 D94 0.00543 -0.00004 -0.00119 0.00088 -0.00031 0.00512 D95 -0.00236 -0.00002 -0.00064 0.00045 -0.00019 -0.00255 D96 -3.13941 -0.00004 -0.00095 0.00042 -0.00054 -3.13995 D97 -0.00007 0.00000 -0.00006 0.00011 0.00006 -0.00001 D98 -3.13066 -0.00005 -0.00092 0.00026 -0.00066 -3.13132 D99 3.13698 0.00002 0.00026 0.00014 0.00040 3.13738 D100 0.00639 -0.00003 -0.00061 0.00029 -0.00032 0.00607 D101 -3.13000 0.00000 0.00024 0.00037 0.00061 -3.12939 D102 0.01515 -0.00009 -0.00172 0.00231 0.00059 0.01574 D103 0.00170 0.00001 0.00006 -0.00162 -0.00156 0.00014 D104 -3.13633 -0.00007 -0.00190 0.00032 -0.00158 -3.13791 D105 -0.00769 -0.00009 -0.00200 0.00283 0.00083 -0.00686 D106 3.13041 0.00003 -0.00056 0.00021 -0.00035 3.13005 D107 -3.13918 -0.00011 -0.00183 0.00489 0.00306 -3.13612 D108 -0.00107 0.00000 -0.00039 0.00226 0.00187 0.00080 D109 3.13991 0.00000 0.00024 0.00037 0.00060 3.14051 D110 -0.00141 -0.00002 0.00038 -0.00017 0.00021 -0.00120 D111 -0.00526 0.00008 0.00220 -0.00158 0.00062 -0.00464 D112 3.13660 0.00007 0.00235 -0.00211 0.00023 3.13684 D113 -3.14096 -0.00001 -0.00034 0.00088 0.00054 -3.14042 D114 0.00123 -0.00001 -0.00027 -0.00007 -0.00034 0.00089 D115 0.00036 0.00000 -0.00049 0.00142 0.00093 0.00129 D116 -3.14063 0.00001 -0.00042 0.00047 0.00005 -3.14058 D117 0.00031 0.00001 0.00016 -0.00081 -0.00065 -0.00034 D118 -3.14090 0.00003 0.00067 -0.00178 -0.00111 3.14118 D119 3.14130 0.00001 0.00008 0.00015 0.00024 3.14153 D120 0.00009 0.00003 0.00060 -0.00082 -0.00023 -0.00013 D121 3.13822 0.00010 0.00170 -0.00364 -0.00193 3.13629 D122 0.00007 -0.00002 0.00028 -0.00106 -0.00077 -0.00070 D123 -0.00374 0.00008 0.00120 -0.00269 -0.00148 -0.00523 D124 3.14128 -0.00004 -0.00022 -0.00010 -0.00032 3.14096 Item Value Threshold Converged? Maximum Force 0.001723 0.000002 NO RMS Force 0.000357 0.000001 NO Maximum Displacement 0.218520 0.000006 NO RMS Displacement 0.058558 0.000004 NO Predicted change in Energy=-1.090323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982414 7.939818 6.685116 2 9 0 -1.973594 10.865511 2.819397 3 9 0 2.346580 9.346287 -0.120741 4 8 0 1.116492 8.413779 4.438749 5 7 0 1.137745 11.224018 5.080627 6 7 0 2.185997 10.940184 5.902342 7 7 0 2.680485 12.705445 4.561031 8 7 0 -0.485236 7.366722 6.504146 9 7 0 3.756522 4.224923 12.047689 10 6 0 3.078415 11.853939 5.549417 11 6 0 1.454443 12.273744 4.293429 12 6 0 -0.080380 10.426505 5.114471 13 6 0 -0.035689 9.188020 4.161573 14 6 0 -1.339260 8.325377 4.370475 15 6 0 -1.367872 7.094529 3.440425 16 6 0 -1.466910 7.874890 5.807749 17 6 0 -2.199742 7.234392 8.052136 18 6 0 -0.872580 7.004574 7.785574 19 6 0 2.969195 4.695749 11.330169 20 6 0 0.114896 6.416090 8.707618 21 6 0 -0.140875 6.328807 10.088655 22 6 0 0.787698 5.763318 10.951081 23 6 0 2.005877 5.275623 10.444387 24 6 0 2.277012 5.362549 9.067993 25 6 0 1.338182 5.927418 8.214527 26 6 0 0.075099 9.653535 2.706385 27 6 0 1.173663 9.282552 1.922527 28 6 0 1.269188 9.723341 0.609036 29 6 0 0.307551 10.531698 0.017510 30 6 0 -0.792846 10.909827 0.785914 31 6 0 -0.886350 10.469295 2.099037 32 1 0 4.047057 11.912255 6.026696 33 1 0 0.772259 12.689637 3.566685 34 1 0 0.940627 7.944484 5.279031 35 1 0 -2.197511 8.958839 4.137798 36 1 0 -2.757256 7.017705 8.950856 37 1 0 -1.065397 6.718992 10.498488 38 1 0 0.579679 5.704524 12.013225 39 1 0 3.214601 4.985922 8.675098 40 1 0 1.545142 5.984700 7.152962 41 1 0 1.944406 8.650017 2.341799 42 1 0 0.417010 10.854636 -1.010961 43 1 0 -1.575842 11.539712 0.380329 44 1 0 -0.921801 11.071179 4.861227 45 1 0 -0.198987 10.089122 6.143578 46 1 0 -0.489950 6.467748 3.610118 47 1 0 -2.263415 6.498908 3.631666 48 1 0 -1.381279 7.402172 2.392921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.951887 0.000000 3 F 8.757626 5.442091 0.000000 4 O 4.698067 4.264027 4.813693 0.000000 5 N 5.507819 3.862916 5.660511 2.882690 0.000000 6 N 6.027222 5.178061 6.232481 3.109448 1.361840 7 N 7.700089 5.298971 5.771865 4.569402 2.201057 8 N 2.568479 5.294725 7.471746 2.815622 4.420318 9 N 9.379280 12.731576 13.277310 9.078118 10.216911 10 C 7.303685 5.826903 6.242963 4.113080 2.093505 11 C 6.647464 3.988399 5.371295 3.877456 1.349779 12 C 4.131869 3.007383 5.870643 2.437246 1.456366 13 C 4.075471 2.893249 4.902904 1.415556 2.523271 14 C 2.864642 3.043108 5.899041 2.458290 3.878400 15 C 3.721462 3.869481 5.616891 2.984817 5.101084 16 C 1.752353 4.258027 7.201022 2.972966 4.304601 17 C 1.725962 6.373204 9.587756 5.044296 5.990476 18 C 2.556773 6.386077 8.851916 4.140471 5.400171 19 C 8.217186 11.615953 12.374913 8.046609 9.221132 20 C 4.000699 7.670091 9.565897 4.818422 6.108801 21 C 4.717391 8.762572 10.932721 6.152196 7.118870 22 C 6.095027 9.989064 11.741082 7.038715 8.025210 23 C 6.790663 10.257852 11.327325 6.834231 8.056486 24 C 6.323131 9.348540 10.015379 5.664513 7.180099 25 C 5.005637 8.028702 9.065441 4.526327 6.157554 26 C 5.302406 2.383023 3.639598 2.371198 3.038529 27 C 6.462056 3.635294 2.356850 2.662594 3.707314 28 C 7.627308 4.087283 1.354813 4.050306 4.718521 29 C 7.873924 3.628446 2.362616 4.968634 5.177228 30 C 6.958142 2.351846 3.622524 4.818613 4.719159 31 C 5.641264 1.363087 4.079265 3.702807 3.681908 32 H 8.101064 6.901498 6.875085 4.832093 3.135731 33 H 6.810504 3.380175 5.220497 4.377437 2.138607 34 H 4.167415 4.803632 5.753198 0.978386 3.291438 35 H 2.853648 2.328888 6.239714 3.371984 4.140518 36 H 2.456535 7.281108 10.666082 6.108523 6.916847 37 H 4.439277 8.774217 11.459157 6.659833 7.382568 38 H 6.787768 10.848110 12.791306 8.062315 8.879030 39 H 7.147624 9.786530 9.855608 5.839428 7.493156 40 H 4.953800 7.415094 8.052908 3.667576 5.648982 41 H 6.606235 4.526283 2.590489 2.266815 3.844134 42 H 8.904036 4.515169 2.605926 6.012188 6.145189 43 H 7.395134 2.561601 4.521900 5.787132 5.436545 44 H 4.168707 2.306000 6.203029 3.375634 2.076832 45 H 3.558123 3.847362 6.802456 2.728315 2.050538 46 H 4.223147 4.708159 5.500109 2.655997 5.237737 47 H 3.452062 4.450955 6.590917 3.967604 5.999503 48 H 4.612552 3.539412 4.898470 3.383433 5.308084 6 7 8 9 10 6 N 0.000000 7 N 2.271515 0.000000 8 N 4.501920 6.503803 0.000000 9 N 9.237238 11.363413 7.654690 0.000000 10 C 1.325110 1.363935 5.809151 10.044364 0.000000 11 C 2.214081 1.327085 5.720882 11.411031 2.095478 12 C 2.453787 3.622463 3.384875 10.062353 3.493527 13 C 3.322084 4.462000 3.001145 10.060021 4.327918 14 C 4.648792 5.948080 2.490167 10.085650 5.775509 15 C 5.786197 7.009089 3.199926 10.420127 6.846116 16 C 4.769560 6.487639 1.306479 8.918707 6.046449 17 C 6.131004 8.120151 2.313723 7.778073 7.447333 18 C 5.328271 7.451300 1.386810 6.879002 6.642823 19 C 8.310696 10.490940 6.508278 1.164644 9.201560 20 C 5.711957 7.958167 2.473691 5.405435 6.951754 21 C 6.648636 8.898103 3.747607 4.842917 7.841913 22 C 7.365117 9.623332 4.895558 3.518967 8.457010 23 C 7.262911 9.501118 5.109192 2.596017 8.269541 24 C 6.414019 8.625174 4.268493 3.515925 7.427029 25 C 5.585052 7.816103 2.884762 4.841486 6.727174 26 C 4.040482 4.420623 4.468387 11.414143 4.684498 27 C 4.428486 4.576944 5.235798 11.609034 4.836780 28 C 5.508206 5.148104 6.586652 12.932989 5.676277 29 C 6.190853 5.567726 7.260994 14.014136 6.326769 30 C 5.920494 5.435051 6.733973 13.864063 6.210392 31 C 4.911840 4.876894 5.402947 12.630286 5.435230 32 H 2.103314 2.155190 6.436732 9.768922 1.081416 33 H 3.242611 2.151813 6.208333 12.348466 3.154041 34 H 3.303586 5.119510 1.966673 8.220652 4.463976 35 H 5.123912 6.165308 3.326608 10.973916 6.181397 36 H 7.008211 9.010548 3.357123 7.734295 8.307467 37 H 7.036660 9.226194 4.087898 5.645467 8.248161 38 H 8.205808 10.438462 5.852085 3.504673 9.264978 39 H 6.648266 8.763668 4.906123 3.499595 7.547058 40 H 5.150880 7.292155 2.540351 5.652023 6.274571 41 H 4.240365 4.681165 4.987499 10.819867 4.673319 42 H 7.136553 6.292527 8.334053 15.021111 7.149842 43 H 6.708464 6.078940 7.490287 14.767109 6.962781 44 H 3.280166 3.967040 4.075878 10.972838 4.133770 45 H 2.543747 4.200115 2.761052 9.213761 3.769479 46 H 5.693651 7.061499 3.030441 9.708521 6.745752 47 H 6.684172 7.989178 3.488002 10.594342 7.803158 48 H 6.128541 7.023057 4.207888 11.388874 7.047735 11 12 13 14 15 11 C 0.000000 12 C 2.538126 0.000000 13 C 3.429223 1.563283 0.000000 14 C 4.837387 2.559892 1.577051 0.000000 15 C 5.959643 3.944886 2.584080 1.542983 0.000000 16 C 5.493395 2.985605 2.546095 1.511619 2.494594 17 C 7.271590 4.828163 4.861715 3.935138 4.688225 18 C 6.736042 4.412707 4.312911 3.691234 4.374212 19 C 10.451612 8.987567 8.977672 8.954012 9.317315 20 C 7.455975 5.388160 5.326612 4.956890 5.513820 21 C 8.454110 6.444944 6.581525 6.174140 6.803736 22 C 9.335659 7.520963 7.648789 7.375125 7.926447 23 C 9.333384 7.700134 7.677799 7.575180 7.984115 24 C 8.440243 6.843338 6.637452 6.627401 6.924916 25 C 7.460856 5.644860 5.380101 5.262664 5.610430 26 C 3.359583 2.533877 1.531845 2.556092 3.028116 27 C 3.827172 3.615212 2.546526 3.636401 3.681149 28 C 4.484823 4.755494 3.822276 4.786097 4.677766 29 C 4.757476 5.112785 4.369959 5.150547 5.132009 30 C 4.383291 4.413345 3.864321 4.452754 4.683329 31 C 3.681128 3.121580 2.572809 3.156096 3.663363 32 H 3.139512 4.480551 5.250614 6.679908 7.695501 33 H 1.080045 2.871306 3.642525 4.914402 5.991772 34 H 4.469666 2.688859 1.936049 2.483633 3.071166 35 H 4.934529 2.755027 2.174066 1.091791 2.156451 36 H 8.188772 5.788215 5.920678 4.969971 5.683409 37 H 8.701013 6.610866 6.878437 6.340980 7.074516 38 H 10.174238 8.386036 8.611729 8.304387 8.900449 39 H 8.683866 7.289369 6.970934 7.100661 7.269600 40 H 6.909213 5.150475 4.659259 4.641204 4.847712 41 H 4.144916 3.865666 2.742590 3.873419 3.820694 42 H 5.588084 6.160488 5.453224 6.200120 6.094181 43 H 5.003377 5.087999 4.711722 5.129247 5.400656 44 H 2.723067 1.089830 2.195677 2.820379 4.246340 45 H 3.305973 1.089476 2.183345 2.748620 4.200109 46 H 6.160939 4.254713 2.812532 2.179508 1.091969 47 H 6.899937 4.731846 3.531981 2.176210 1.092399 48 H 5.948568 4.271506 2.850964 2.182840 1.091827 16 17 18 19 20 16 C 0.000000 17 C 2.446335 0.000000 18 C 2.241086 1.373037 0.000000 19 C 7.764218 6.626320 5.714373 0.000000 20 C 3.611017 2.541029 1.473631 4.240798 0.000000 21 C 4.740769 3.034209 2.509230 3.725691 1.407232 22 C 5.999654 4.415058 3.783870 2.458118 2.431439 23 C 6.349397 5.219854 4.282998 1.431379 2.809420 24 C 5.563991 4.957529 3.776344 2.457881 2.431988 25 C 4.177770 3.775110 2.496344 3.726183 1.406544 26 C 3.893562 6.293187 5.806311 10.359782 6.818903 27 C 4.903987 7.290194 6.614500 10.619153 7.441441 28 C 6.158703 8.580681 7.967532 11.962834 8.823680 29 C 6.613185 9.039578 8.612556 13.004572 9.617345 30 C 5.906270 8.263544 8.015771 12.804258 9.152653 31 C 4.563172 6.901376 6.658918 11.550448 7.816925 32 H 6.837549 8.062711 7.168110 9.020342 7.270286 33 H 5.763509 7.662360 7.268043 11.357836 8.137488 34 H 2.465891 4.249266 3.233250 7.161399 3.843570 35 H 2.120722 4.277355 4.345211 9.828478 5.718046 36 H 3.504123 1.079570 2.215866 6.621545 2.944549 37 H 4.847715 2.745362 2.734710 4.589459 2.166116 38 H 6.885270 5.075028 4.655344 2.682159 3.413120 39 H 6.203577 5.895661 4.644487 2.682131 3.413885 40 H 3.801956 4.049000 2.699207 4.597649 2.156074 41 H 4.924501 7.196243 6.346462 9.873056 6.990078 42 H 7.676122 10.104123 9.688397 14.026725 10.688440 43 H 6.549784 8.819391 8.712043 13.689272 9.922391 44 H 3.377767 5.151308 5.009142 9.880950 6.126935 45 H 2.573564 3.974305 3.558695 8.125673 4.490433 46 H 2.786410 4.821063 4.227176 8.643196 5.133518 47 H 2.695011 4.481690 4.409656 9.481484 5.606114 48 H 3.448456 5.720555 5.431166 10.301735 6.564015 21 22 23 24 25 21 C 0.000000 22 C 1.387733 0.000000 23 C 2.417496 1.406609 0.000000 24 C 2.796710 2.434070 1.405536 0.000000 25 C 2.420967 2.796192 2.417215 1.388842 0.000000 26 C 8.099282 9.144211 9.097840 7.983172 6.768970 27 C 8.782839 9.697874 9.453579 8.224444 7.132549 28 C 10.167317 11.084742 10.819382 9.570066 8.500429 29 C 10.922150 11.937796 11.799593 10.607079 9.457943 30 C 10.389985 11.502838 11.526630 10.430203 9.195105 31 C 9.029584 10.164022 10.246174 9.200655 7.935768 32 H 8.075468 8.525399 8.229660 7.435132 6.924080 33 H 9.155876 10.124398 10.187845 9.285197 8.224980 34 H 5.187730 6.078900 5.910878 4.775829 3.583817 35 H 6.823454 8.095903 8.426601 7.567131 6.189536 36 H 2.935067 4.259235 5.287053 5.300672 4.301572 37 H 1.083950 2.133568 3.393960 3.880458 3.408850 38 H 2.147766 1.083919 2.163158 3.416472 3.880092 39 H 3.880813 3.416768 2.162250 1.084107 2.149300 40 H 3.402846 3.879232 3.398315 2.142440 1.083067 41 H 8.351659 9.153729 8.777371 7.493981 6.501461 42 H 11.999827 13.005744 12.840361 11.627895 10.499317 43 H 11.111447 12.275742 12.383569 11.334784 10.067970 44 H 7.101123 8.257246 8.563379 7.779315 6.542968 45 H 5.450411 6.542034 6.821155 6.084674 4.896069 46 H 6.489422 7.484540 7.372757 6.218194 4.983433 47 H 6.799030 7.963932 8.132432 7.173593 5.856681 48 H 7.868611 8.979554 8.990057 7.880338 6.592530 26 27 28 29 30 26 C 0.000000 27 C 1.399609 0.000000 28 C 2.414456 1.388769 0.000000 29 C 2.838178 2.437131 1.388557 0.000000 30 C 2.453529 2.794114 2.385586 1.394382 0.000000 31 C 1.399543 2.383940 2.724499 2.400427 1.388201 32 H 5.648250 5.658262 6.469849 7.211114 7.203840 33 H 3.231728 3.804288 4.218239 4.179629 3.653761 34 H 3.207569 3.620891 5.008108 5.897293 5.655642 35 H 2.774220 4.046854 5.005460 5.072080 4.124871 36 H 7.345968 8.365349 9.649802 10.076996 9.256013 37 H 8.404115 9.226718 10.596116 11.237109 10.581657 38 H 10.122577 10.722746 12.111229 12.933401 12.451165 39 H 8.201745 8.259762 9.554534 10.684587 10.648544 40 H 5.949237 6.194455 7.541655 8.551111 8.382265 41 H 2.152738 1.081635 2.147187 3.409155 3.875573 42 H 3.921506 3.413111 2.151842 1.083523 2.166924 43 H 3.419620 3.877231 3.383151 2.166772 1.083668 44 H 2.765297 4.028165 4.969732 5.026325 4.080543 45 H 3.475508 4.511318 5.737638 6.162886 5.452595 46 H 3.359353 3.679496 4.764447 5.482566 5.272565 47 H 4.034410 4.741659 5.657963 5.994613 5.451338 48 H 2.699617 3.206996 3.949056 4.276524 3.902866 31 32 33 34 35 31 C 0.000000 32 H 6.468936 0.000000 33 H 3.136063 4.168965 0.000000 34 H 4.452514 5.094322 5.047469 0.000000 35 H 2.856076 7.161370 4.802557 3.489876 0.000000 36 H 7.896910 8.877275 8.580069 5.292972 5.219850 37 H 9.200414 8.550093 9.331424 5.724394 6.837907 38 H 11.097001 9.295008 10.962341 7.106130 8.962461 39 H 9.493669 7.461978 9.560760 5.045525 8.103216 40 H 7.180941 6.531765 7.642964 2.778095 5.651917 41 H 3.373705 5.351804 4.380959 3.183188 4.525092 42 H 3.394013 7.989018 4.944520 6.950335 6.077787 43 H 2.138959 7.977295 4.121744 6.576896 4.600646 44 H 2.827227 5.172550 2.676767 3.663253 2.571529 45 H 4.120111 4.622376 3.787661 2.577912 3.048736 46 H 4.295682 7.487786 6.348776 2.648126 3.065900 47 H 4.473168 8.652315 6.895264 3.881930 2.512324 48 H 3.120668 7.938009 5.828613 3.743658 2.476700 36 37 38 39 40 36 H 0.000000 37 H 2.312312 0.000000 38 H 4.715686 2.455575 0.000000 39 H 6.314053 4.964541 4.313038 0.000000 40 H 4.775998 4.306581 4.963142 2.470131 0.000000 41 H 8.273434 8.906141 10.201711 7.426282 5.514582 42 H 11.137136 12.319436 14.006411 11.665679 9.572805 43 H 9.762080 11.219493 13.191663 11.606192 9.298777 44 H 6.043560 7.123263 9.066781 8.287690 6.100011 45 H 4.884583 5.574377 7.367753 6.641071 4.572430 46 H 5.828088 6.916928 8.505223 6.447754 4.114205 47 H 5.367197 6.974018 8.886212 7.598289 5.212393 48 H 6.711753 8.140438 9.963815 8.150222 5.764647 41 42 43 44 45 41 H 0.000000 42 H 4.293516 0.000000 43 H 4.958815 2.525169 0.000000 44 H 4.519368 6.026765 4.552552 0.000000 45 H 4.595507 7.221696 6.100408 1.769555 0.000000 46 H 3.506711 6.435973 6.110280 4.789921 4.429156 47 H 4.898652 6.907318 6.037686 4.921119 4.843676 48 H 3.552451 5.171051 4.605173 4.445814 4.762871 46 47 48 46 H 0.000000 47 H 1.773869 0.000000 48 H 1.774594 1.768768 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): 0.2277640 0.0712038 0.0646323 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 3102.2544575071 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.002188 0.001766 0.003664 Rot= 1.000000 0.000190 -0.000048 -0.000072 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2957 910. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2961 921. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44396592 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000408700 0.000088984 -0.000229319 2 9 -0.000628360 -0.000190033 0.000225599 3 9 -0.000952725 0.000343370 0.000506634 4 8 -0.001389143 -0.000767411 0.000579126 5 7 -0.001229849 -0.001268905 0.000093926 6 7 0.000085235 0.000291708 -0.000356791 7 7 -0.000894446 -0.000731304 0.000148204 8 7 0.000109195 -0.000060451 -0.000802098 9 7 -0.000623989 0.000242967 -0.000346119 10 6 0.000251442 0.000215610 0.000000932 11 6 0.000996963 0.000810543 0.000273461 12 6 0.000938648 0.000253366 0.000164855 13 6 0.000306456 0.000240542 0.000295622 14 6 0.000523274 0.000201710 0.000205374 15 6 0.000169417 0.000220863 0.000243479 16 6 0.000595566 -0.000415962 0.000334264 17 6 0.000008298 0.000276655 0.000093735 18 6 0.000199524 -0.000140843 -0.000542630 19 6 0.001003303 -0.000393774 0.000500655 20 6 0.000122978 -0.000025547 0.000092624 21 6 0.000404309 -0.000178720 -0.000399035 22 6 0.000135630 0.000023654 -0.000709868 23 6 -0.000031161 -0.000057676 0.000192046 24 6 -0.000697817 0.000221612 0.000347680 25 6 -0.000275890 0.000020994 0.000154527 26 6 -0.000080401 -0.000113846 -0.000216640 27 6 -0.000193501 -0.000145640 -0.000113416 28 6 0.001129129 -0.000391718 -0.000780750 29 6 -0.000051964 -0.000018823 0.000173628 30 6 0.000138465 -0.000140037 0.000106383 31 6 0.000348874 -0.000105087 -0.000123931 32 1 0.000164374 0.000040444 0.000049437 33 1 -0.000053937 0.000101247 -0.000336431 34 1 0.000283630 0.000695030 0.000382083 35 1 -0.000325114 0.000537609 -0.000334903 36 1 -0.000009899 -0.000042727 0.000196123 37 1 -0.000280684 0.000208888 0.000034297 38 1 0.000133342 -0.000086122 0.000239088 39 1 0.000196811 -0.000079662 0.000079776 40 1 -0.000068417 0.000163215 -0.000181136 41 1 0.000053364 0.000131203 0.000085645 42 1 0.000127549 -0.000004542 -0.000139928 43 1 -0.000210118 0.000113806 0.000011369 44 1 -0.000105793 0.000141699 -0.000202042 45 1 0.000090020 -0.000060786 0.000282726 46 1 0.000138672 -0.000091154 -0.000033787 47 1 -0.000295973 -0.000239579 0.000071224 48 1 0.000153416 0.000164628 -0.000315696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389143 RMS 0.000401985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001510578 RMS 0.000306662 Search for a local minimum. Step number 5 out of a maximum of 270 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= -2.34D-05 DEPred=-1.09D-04 R= 2.15D-01 Trust test= 2.15D-01 RLast= 1.47D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00376 0.00582 0.00817 Eigenvalues --- 0.01007 0.01110 0.01213 0.01452 0.01556 Eigenvalues --- 0.01617 0.01649 0.01736 0.01738 0.01882 Eigenvalues --- 0.02018 0.02021 0.02081 0.02089 0.02099 Eigenvalues --- 0.02121 0.02128 0.02130 0.02132 0.02161 Eigenvalues --- 0.02161 0.02167 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02456 0.02497 0.02946 0.04145 0.04400 Eigenvalues --- 0.05036 0.05371 0.05418 0.05508 0.05573 Eigenvalues --- 0.05879 0.06679 0.07764 0.09661 0.12586 Eigenvalues --- 0.15522 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16058 0.16300 0.17234 Eigenvalues --- 0.17529 0.18653 0.20403 0.21839 0.22044 Eigenvalues --- 0.22385 0.22574 0.23050 0.23509 0.23702 Eigenvalues --- 0.23748 0.24229 0.24630 0.24907 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25129 0.25213 Eigenvalues --- 0.25409 0.26532 0.26994 0.28232 0.28892 Eigenvalues --- 0.29299 0.30534 0.32106 0.34310 0.34414 Eigenvalues --- 0.34478 0.34506 0.34649 0.34859 0.35197 Eigenvalues --- 0.35340 0.35365 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35691 0.35760 0.35835 0.35946 Eigenvalues --- 0.37059 0.39596 0.40743 0.41212 0.41870 Eigenvalues --- 0.42364 0.42938 0.43457 0.44760 0.45067 Eigenvalues --- 0.45999 0.46077 0.46219 0.46408 0.46632 Eigenvalues --- 0.47232 0.47514 0.47635 0.49024 0.50492 Eigenvalues --- 0.51936 0.52359 0.52658 0.54834 0.58158 Eigenvalues --- 0.61170 0.63649 1.25705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.20432254D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.39220 0.31625 0.09923 0.10106 0.09125 Iteration 1 RMS(Cart)= 0.03606724 RMS(Int)= 0.00019973 Iteration 2 RMS(Cart)= 0.00040701 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31147 0.00010 0.00221 -0.00225 -0.00004 3.31143 R2 3.26160 0.00028 0.00044 0.00012 0.00056 3.26216 R3 2.57586 0.00056 0.00067 -0.00011 0.00056 2.57642 R4 2.56022 -0.00113 -0.00214 0.00116 -0.00099 2.55924 R5 2.67501 -0.00067 -0.00183 0.00125 -0.00059 2.67443 R6 1.84888 -0.00006 -0.00091 0.00139 0.00048 1.84936 R7 2.57350 0.00011 0.00066 -0.00086 -0.00021 2.57330 R8 2.55071 0.00056 0.00090 -0.00015 0.00074 2.55145 R9 2.75213 -0.00087 -0.00190 0.00072 -0.00118 2.75095 R10 2.50409 -0.00002 -0.00032 0.00030 -0.00002 2.50407 R11 2.57746 -0.00031 0.00007 -0.00042 -0.00036 2.57711 R12 2.50783 -0.00075 -0.00103 0.00000 -0.00102 2.50680 R13 2.46889 -0.00067 -0.00093 0.00051 -0.00042 2.46847 R14 2.62069 -0.00042 0.00001 -0.00058 -0.00056 2.62013 R15 2.20086 -0.00073 -0.00021 -0.00011 -0.00032 2.20054 R16 2.04358 0.00017 0.00015 0.00001 0.00016 2.04374 R17 2.04099 0.00030 0.00024 0.00022 0.00046 2.04145 R18 2.95418 -0.00009 0.00048 -0.00088 -0.00040 2.95378 R19 2.05948 0.00021 0.00022 0.00035 0.00058 2.06005 R20 2.05881 0.00028 0.00016 0.00053 0.00068 2.05949 R21 2.98019 -0.00117 -0.00034 -0.00139 -0.00173 2.97846 R22 2.89477 0.00007 0.00026 -0.00016 0.00009 2.89486 R23 2.91582 -0.00002 -0.00015 0.00034 0.00019 2.91600 R24 2.85655 -0.00087 -0.00008 -0.00120 -0.00129 2.85526 R25 2.06319 0.00064 0.00042 0.00040 0.00082 2.06401 R26 2.06352 0.00016 0.00001 0.00035 0.00036 2.06388 R27 2.06433 0.00038 0.00024 0.00049 0.00073 2.06506 R28 2.06325 0.00035 0.00042 0.00001 0.00043 2.06368 R29 2.59466 0.00033 -0.00002 0.00033 0.00031 2.59497 R30 2.04009 0.00018 0.00014 0.00012 0.00026 2.04035 R31 2.78476 -0.00001 0.00000 0.00000 0.00000 2.78476 R32 2.70491 0.00041 0.00012 0.00051 0.00063 2.70554 R33 2.65928 -0.00035 -0.00012 -0.00036 -0.00048 2.65881 R34 2.65798 -0.00044 0.00003 -0.00070 -0.00066 2.65732 R35 2.62244 0.00015 -0.00023 0.00052 0.00029 2.62272 R36 2.04837 0.00033 0.00028 0.00025 0.00052 2.04889 R37 2.65811 -0.00030 0.00009 -0.00058 -0.00049 2.65762 R38 2.04831 0.00021 0.00024 0.00008 0.00033 2.04863 R39 2.65608 -0.00025 -0.00011 -0.00024 -0.00035 2.65573 R40 2.62453 0.00016 -0.00020 0.00052 0.00032 2.62485 R41 2.04867 0.00017 0.00026 -0.00002 0.00024 2.04890 R42 2.04670 0.00017 0.00006 0.00026 0.00032 2.04702 R43 2.64488 0.00010 0.00010 -0.00008 0.00002 2.64490 R44 2.64475 -0.00014 -0.00030 0.00023 -0.00007 2.64468 R45 2.62439 0.00016 0.00040 -0.00026 0.00014 2.62453 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04405 R47 2.62399 0.00002 0.00047 -0.00051 -0.00003 2.62396 R48 2.63500 0.00017 -0.00023 0.00050 0.00027 2.63527 R49 2.04756 0.00014 0.00019 0.00004 0.00023 2.04780 R50 2.62332 -0.00007 -0.00005 0.00000 -0.00005 2.62327 R51 2.04784 0.00021 0.00015 0.00021 0.00036 2.04820 A1 1.56003 -0.00052 -0.00028 -0.00066 -0.00094 1.55909 A2 1.85898 -0.00011 -0.00060 0.00245 0.00184 1.86082 A3 1.91069 -0.00042 -0.00126 0.00117 -0.00009 1.91060 A4 2.11258 0.00012 -0.00166 0.00144 -0.00021 2.11236 A5 2.25968 0.00031 0.00281 -0.00249 0.00033 2.26001 A6 1.78643 0.00029 0.00166 -0.00215 -0.00049 1.78594 A7 1.78501 0.00049 0.00165 -0.00184 -0.00019 1.78481 A8 1.96517 -0.00028 0.00004 -0.00048 -0.00043 1.96474 A9 2.01199 -0.00033 -0.00185 0.00245 0.00061 2.01260 A10 2.12102 0.00021 0.00118 -0.00137 -0.00019 2.12082 A11 2.15015 0.00012 0.00066 -0.00107 -0.00041 2.14974 A12 1.93066 -0.00002 -0.00020 0.00037 0.00017 1.93083 A13 2.14564 0.00013 -0.00045 0.00102 0.00057 2.14621 A14 2.20676 -0.00011 0.00067 -0.00139 -0.00072 2.20605 A15 1.97769 -0.00005 -0.00176 0.00250 0.00075 1.97843 A16 1.89277 0.00001 0.00210 -0.00223 -0.00013 1.89264 A17 1.85729 -0.00005 -0.00016 -0.00064 -0.00080 1.85649 A18 1.92737 -0.00003 -0.00118 0.00114 -0.00004 1.92733 A19 1.91086 0.00005 0.00154 -0.00203 -0.00049 1.91038 A20 1.89508 0.00007 -0.00046 0.00117 0.00071 1.89578 A21 1.91477 -0.00055 0.00182 -0.00267 -0.00086 1.91391 A22 1.92589 -0.00028 -0.00207 0.00069 -0.00138 1.92451 A23 1.86853 0.00076 0.00049 0.00150 0.00198 1.87052 A24 1.90602 0.00068 0.00100 -0.00133 -0.00032 1.90569 A25 1.91810 0.00027 -0.00129 0.00305 0.00176 1.91986 A26 1.93034 -0.00089 0.00004 -0.00119 -0.00115 1.92919 A27 1.95177 0.00019 -0.00150 0.00127 -0.00023 1.95154 A28 1.93774 -0.00052 -0.00082 -0.00224 -0.00306 1.93468 A29 1.87987 -0.00004 0.00096 -0.00041 0.00054 1.88041 A30 1.91115 -0.00012 0.00046 -0.00165 -0.00118 1.90997 A31 1.89631 -0.00009 0.00007 0.00116 0.00123 1.89754 A32 1.88511 0.00060 0.00092 0.00202 0.00295 1.88805 A33 1.92762 0.00004 -0.00065 0.00053 -0.00012 1.92750 A34 1.92263 0.00007 0.00052 -0.00005 0.00047 1.92310 A35 1.93237 -0.00013 -0.00016 -0.00006 -0.00023 1.93215 A36 1.89540 -0.00003 0.00044 -0.00049 -0.00005 1.89535 A37 1.89726 -0.00004 -0.00029 -0.00019 -0.00048 1.89678 A38 1.88759 0.00008 0.00016 0.00024 0.00040 1.88799 A39 1.97944 0.00069 -0.00014 0.00121 0.00108 1.98052 A40 2.13891 0.00082 -0.00180 0.00294 0.00115 2.14006 A41 2.16432 -0.00151 0.00190 -0.00402 -0.00211 2.16220 A42 1.93153 0.00002 -0.00024 0.00064 0.00040 1.93193 A43 2.10273 0.00008 0.00086 -0.00079 0.00007 2.10280 A44 2.24874 -0.00010 -0.00067 0.00019 -0.00048 2.24826 A45 1.98849 0.00009 0.00062 -0.00072 -0.00009 1.98840 A46 2.08894 -0.00014 -0.00052 0.00023 -0.00029 2.08865 A47 2.20567 0.00005 -0.00010 0.00049 0.00039 2.20606 A48 2.11417 0.00018 0.00039 0.00014 0.00052 2.11469 A49 2.09692 -0.00005 -0.00025 0.00013 -0.00012 2.09679 A50 2.07210 -0.00013 -0.00014 -0.00026 -0.00040 2.07170 A51 2.11012 0.00007 0.00004 0.00018 0.00022 2.11034 A52 2.09873 -0.00015 -0.00009 -0.00044 -0.00053 2.09820 A53 2.07422 0.00007 0.00004 0.00027 0.00030 2.07452 A54 2.09083 0.00021 0.00031 0.00024 0.00054 2.09137 A55 2.09748 0.00009 0.00023 0.00025 0.00048 2.09795 A56 2.09484 -0.00030 -0.00053 -0.00048 -0.00102 2.09382 A57 2.09484 0.00024 0.00011 0.00038 0.00049 2.09534 A58 2.09582 0.00021 0.00045 0.00018 0.00063 2.09645 A59 2.09252 -0.00045 -0.00056 -0.00056 -0.00113 2.09140 A60 2.09039 0.00032 0.00045 0.00040 0.00085 2.09124 A61 2.09468 -0.00031 -0.00050 -0.00052 -0.00102 2.09366 A62 2.09811 -0.00001 0.00005 0.00012 0.00017 2.09827 A63 2.11038 -0.00003 -0.00010 0.00001 -0.00009 2.11029 A64 2.08452 -0.00015 -0.00031 -0.00028 -0.00059 2.08393 A65 2.08823 0.00017 0.00041 0.00028 0.00069 2.08892 A66 2.10394 0.00043 0.00064 -0.00034 0.00030 2.10425 A67 2.14087 -0.00053 -0.00066 0.00012 -0.00054 2.14033 A68 2.03831 0.00010 0.00002 0.00023 0.00025 2.03856 A69 2.09388 0.00000 0.00037 -0.00036 0.00001 2.09389 A70 2.09119 -0.00004 -0.00038 0.00023 -0.00015 2.09104 A71 2.09811 0.00005 0.00001 0.00013 0.00014 2.09825 A72 2.06670 0.00022 0.00083 -0.00042 0.00041 2.06711 A73 2.07520 -0.00007 0.00010 -0.00029 -0.00019 2.07501 A74 2.14129 -0.00015 -0.00093 0.00071 -0.00023 2.14106 A75 2.05968 0.00007 0.00064 -0.00050 0.00014 2.05983 A76 2.10354 -0.00016 -0.00109 0.00062 -0.00047 2.10307 A77 2.11996 0.00009 0.00045 -0.00012 0.00033 2.12029 A78 2.08101 0.00001 -0.00017 0.00022 0.00005 2.08106 A79 2.11950 0.00010 0.00056 -0.00024 0.00032 2.11981 A80 2.08267 -0.00012 -0.00039 0.00002 -0.00036 2.08231 A81 2.08064 -0.00006 0.00001 0.00011 0.00012 2.08076 A82 2.05034 0.00010 -0.00009 0.00020 0.00011 2.05045 A83 2.15219 -0.00004 0.00008 -0.00030 -0.00022 2.15197 A84 3.14542 -0.00034 -0.00294 -0.00090 -0.00384 3.14158 A85 3.13952 0.00015 0.00275 -0.00314 -0.00039 3.13913 D1 -0.00057 0.00014 0.00297 -0.00452 -0.00155 -0.00213 D2 3.10771 0.00006 0.00272 -0.00031 0.00242 3.11013 D3 0.00871 -0.00016 -0.00299 0.00345 0.00046 0.00917 D4 -3.11418 -0.00004 -0.00085 0.00160 0.00075 -3.11343 D5 1.29650 -0.00054 -0.02430 0.01378 -0.01052 1.28598 D6 -0.80429 -0.00086 -0.02539 0.01669 -0.00870 -0.81298 D7 -2.90598 -0.00008 -0.02455 0.01683 -0.00772 -2.91371 D8 0.00060 0.00001 0.00034 0.00015 0.00049 0.00109 D9 3.12055 0.00005 -0.00337 0.00527 0.00188 3.12243 D10 -0.00162 0.00001 -0.00052 0.00064 0.00011 -0.00150 D11 -3.12733 -0.00007 -0.00195 0.00056 -0.00139 -3.12872 D12 -3.11919 -0.00003 0.00371 -0.00511 -0.00141 -3.12060 D13 0.03829 -0.00011 0.00228 -0.00520 -0.00292 0.03537 D14 -1.54105 -0.00001 -0.00891 0.01050 0.00159 -1.53945 D15 2.59562 0.00005 -0.00773 0.00897 0.00123 2.59685 D16 0.55981 -0.00001 -0.00815 0.00905 0.00089 0.56071 D17 1.57411 0.00002 -0.01354 0.01682 0.00328 1.57739 D18 -0.57241 0.00009 -0.01237 0.01529 0.00292 -0.56949 D19 -2.60821 0.00003 -0.01279 0.01536 0.00258 -2.60563 D20 0.00059 -0.00003 -0.00007 -0.00090 -0.00097 -0.00038 D21 3.13413 0.00000 -0.00052 0.00073 0.00021 3.13435 D22 -0.00152 0.00003 -0.00024 0.00127 0.00104 -0.00048 D23 -3.13491 0.00000 0.00022 -0.00039 -0.00017 -3.13508 D24 0.00182 -0.00002 0.00045 -0.00110 -0.00065 0.00117 D25 3.12684 0.00007 0.00192 -0.00098 0.00094 3.12778 D26 -0.00775 -0.00008 -0.00210 0.00430 0.00220 -0.00555 D27 -3.11547 -0.00005 -0.00176 -0.00014 -0.00190 -3.11738 D28 0.01486 -0.00005 -0.00027 -0.00159 -0.00186 0.01299 D29 -3.13961 -0.00001 0.00032 -0.00187 -0.00155 -3.14116 D30 0.93960 0.00034 -0.00060 -0.00656 -0.00716 0.93244 D31 3.05241 0.00008 -0.00138 -0.00821 -0.00959 3.04282 D32 -1.11038 -0.00042 -0.00150 -0.00861 -0.01011 -1.12049 D33 3.06690 0.00029 0.00002 -0.00685 -0.00683 3.06007 D34 -1.10347 0.00004 -0.00077 -0.00849 -0.00927 -1.11274 D35 1.01692 -0.00047 -0.00089 -0.00889 -0.00978 1.00713 D36 -1.13057 0.00039 -0.00032 -0.00597 -0.00629 -1.13686 D37 0.98224 0.00013 -0.00111 -0.00762 -0.00873 0.97352 D38 3.10263 -0.00037 -0.00123 -0.00802 -0.00924 3.09339 D39 -1.05082 -0.00046 -0.01420 -0.00835 -0.02255 -1.07337 D40 1.08947 -0.00085 -0.01524 -0.01119 -0.02644 1.06303 D41 -3.13316 -0.00043 -0.01401 -0.01026 -0.02428 3.12575 D42 3.12634 -0.00004 -0.01579 -0.00463 -0.02042 3.10592 D43 -1.01656 -0.00043 -0.01683 -0.00748 -0.02431 -1.04087 D44 1.04399 -0.00002 -0.01560 -0.00654 -0.02215 1.02184 D45 1.01338 -0.00025 -0.01487 -0.00681 -0.02167 0.99171 D46 -3.12952 -0.00063 -0.01591 -0.00965 -0.02556 3.12811 D47 -1.06896 -0.00022 -0.01468 -0.00872 -0.02340 -1.09236 D48 0.01004 -0.00032 -0.01384 -0.00421 -0.01805 -0.00801 D49 -3.11876 -0.00046 -0.01466 -0.00475 -0.01942 -3.13818 D50 2.08860 -0.00038 -0.01209 -0.00486 -0.01694 2.07165 D51 -1.04021 -0.00052 -0.01291 -0.00540 -0.01830 -1.05851 D52 -2.08881 0.00006 -0.01165 -0.00529 -0.01694 -2.10576 D53 1.06557 -0.00008 -0.01247 -0.00583 -0.01830 1.04726 D54 1.01372 -0.00024 0.00140 -0.00460 -0.00320 1.01052 D55 3.10746 -0.00020 0.00187 -0.00491 -0.00304 3.10443 D56 -1.08866 -0.00014 0.00230 -0.00468 -0.00238 -1.09104 D57 -1.14164 0.00038 0.00314 -0.00143 0.00171 -1.13994 D58 0.95210 0.00042 0.00361 -0.00174 0.00187 0.95397 D59 3.03916 0.00048 0.00404 -0.00151 0.00253 3.04169 D60 3.08634 -0.00023 0.00172 -0.00360 -0.00188 3.08446 D61 -1.10310 -0.00019 0.00220 -0.00391 -0.00171 -1.10482 D62 0.98396 -0.00013 0.00262 -0.00368 -0.00105 0.98290 D63 2.37715 -0.00006 0.00276 -0.00960 -0.00685 2.37030 D64 -0.80132 -0.00011 0.00243 -0.00482 -0.00239 -0.80371 D65 -1.74242 -0.00026 0.00063 -0.01069 -0.01005 -1.75247 D66 1.36229 -0.00030 0.00031 -0.00590 -0.00559 1.35670 D67 0.31978 -0.00009 0.00151 -0.00905 -0.00754 0.31223 D68 -2.85869 -0.00013 0.00118 -0.00426 -0.00308 -2.86177 D69 -0.01498 0.00015 0.00251 -0.00186 0.00065 -0.01433 D70 3.14051 0.00011 0.00187 -0.00156 0.00031 3.14082 D71 3.10592 0.00002 0.00017 0.00017 0.00034 3.10626 D72 -0.02178 -0.00002 -0.00047 0.00047 0.00000 -0.02178 D73 2.87684 -0.00001 0.00200 -0.00146 0.00054 2.87739 D74 -0.26597 -0.00002 0.00164 -0.00132 0.00032 -0.26566 D75 -0.27936 0.00003 0.00268 -0.00178 0.00089 -0.27847 D76 2.86101 0.00002 0.00232 -0.00165 0.00067 2.86168 D77 3.13191 -0.00003 -0.00079 0.00007 -0.00072 3.13119 D78 -0.02658 -0.00004 -0.00106 -0.00003 -0.00109 -0.02767 D79 -0.00847 -0.00002 -0.00043 -0.00007 -0.00050 -0.00897 D80 3.11622 -0.00004 -0.00071 -0.00017 -0.00088 3.11535 D81 -3.13496 0.00003 0.00082 -0.00010 0.00072 -3.13423 D82 -0.00363 0.00006 0.00108 0.00055 0.00163 -0.00200 D83 0.00544 0.00002 0.00047 0.00003 0.00050 0.00595 D84 3.13677 0.00005 0.00073 0.00068 0.00141 3.13818 D85 0.00602 0.00001 0.00001 0.00005 0.00006 0.00607 D86 3.13870 0.00000 0.00002 -0.00008 -0.00005 3.13864 D87 -3.11891 0.00002 0.00028 0.00015 0.00043 -3.11848 D88 0.01377 0.00002 0.00030 0.00003 0.00033 0.01409 D89 3.13769 0.00001 0.00067 -0.00037 0.00030 3.13799 D90 -0.00043 0.00001 0.00039 0.00001 0.00040 -0.00003 D91 0.00499 0.00001 0.00066 -0.00026 0.00040 0.00539 D92 -3.13312 0.00002 0.00037 0.00013 0.00050 -3.13263 D93 -3.14066 -0.00001 -0.00064 0.00034 -0.00029 -3.14096 D94 0.00512 -0.00002 -0.00074 0.00001 -0.00074 0.00439 D95 -0.00255 -0.00001 -0.00035 -0.00004 -0.00039 -0.00294 D96 -3.13995 -0.00003 -0.00046 -0.00038 -0.00083 -3.14078 D97 -0.00001 -0.00001 -0.00008 0.00002 -0.00006 -0.00008 D98 -3.13132 -0.00003 -0.00034 -0.00063 -0.00096 -3.13228 D99 3.13738 0.00001 0.00002 0.00035 0.00038 3.13776 D100 0.00607 -0.00002 -0.00023 -0.00029 -0.00052 0.00555 D101 -3.12939 -0.00003 -0.00001 -0.00049 -0.00049 -3.12989 D102 0.01574 -0.00014 -0.00152 -0.00076 -0.00228 0.01346 D103 0.00014 0.00010 0.00076 0.00002 0.00078 0.00092 D104 -3.13791 -0.00001 -0.00075 -0.00025 -0.00100 -3.13891 D105 -0.00686 -0.00017 -0.00184 0.00029 -0.00155 -0.00841 D106 3.13005 0.00006 -0.00037 0.00117 0.00080 3.13086 D107 -3.13612 -0.00031 -0.00263 -0.00023 -0.00286 -3.13898 D108 0.00080 -0.00008 -0.00117 0.00066 -0.00051 0.00029 D109 3.14051 -0.00003 -0.00006 -0.00011 -0.00017 3.14034 D110 -0.00120 -0.00004 0.00020 -0.00065 -0.00046 -0.00165 D111 -0.00464 0.00007 0.00146 0.00017 0.00162 -0.00301 D112 3.13684 0.00007 0.00172 -0.00038 0.00134 3.13818 D113 -3.14042 -0.00004 -0.00054 0.00005 -0.00048 -3.14091 D114 0.00089 0.00001 -0.00010 -0.00007 -0.00017 0.00073 D115 0.00129 -0.00004 -0.00080 0.00060 -0.00020 0.00109 D116 -3.14058 0.00001 -0.00036 0.00048 0.00012 -3.14046 D117 -0.00034 0.00006 0.00041 0.00007 0.00048 0.00014 D118 3.14118 0.00010 0.00098 -0.00001 0.00097 -3.14104 D119 3.14153 0.00000 -0.00003 0.00019 0.00016 -3.14149 D120 -0.00013 0.00005 0.00053 0.00011 0.00064 0.00051 D121 3.13629 0.00023 0.00202 0.00016 0.00219 3.13848 D122 -0.00070 0.00000 0.00059 -0.00071 -0.00013 -0.00083 D123 -0.00523 0.00019 0.00147 0.00024 0.00171 -0.00352 D124 3.14096 -0.00004 0.00003 -0.00063 -0.00060 3.14036 Item Value Threshold Converged? Maximum Force 0.001511 0.000002 NO RMS Force 0.000307 0.000001 NO Maximum Displacement 0.148104 0.000006 NO RMS Displacement 0.036114 0.000004 NO Predicted change in Energy=-8.250723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982953 7.968306 6.708343 2 9 0 -1.994414 10.823514 2.772441 3 9 0 2.394841 9.325780 -0.075206 4 8 0 1.098471 8.434241 4.477879 5 7 0 1.120276 11.247653 5.085265 6 7 0 2.151831 10.968347 5.929181 7 7 0 2.679732 12.715099 4.575972 8 7 0 -0.491138 7.376873 6.504085 9 7 0 3.773805 4.182798 12.001301 10 6 0 3.054658 11.873952 5.581808 11 6 0 1.456953 12.286635 4.291460 12 6 0 -0.102477 10.457995 5.107698 13 6 0 -0.048533 9.205585 4.174018 14 6 0 -1.354232 8.347663 4.382142 15 6 0 -1.387538 7.118656 3.449653 16 6 0 -1.475637 7.892787 5.817859 17 6 0 -2.192964 7.253135 8.066435 18 6 0 -0.869889 7.013697 7.787465 19 6 0 2.986474 4.661596 11.289359 20 6 0 0.121437 6.414888 8.698668 21 6 0 -0.122076 6.324169 10.081441 22 6 0 0.809981 5.748090 10.933281 23 6 0 2.019653 5.252815 10.414421 24 6 0 2.278359 5.343762 9.036087 25 6 0 1.336338 5.919214 8.192997 26 6 0 0.077264 9.646734 2.712421 27 6 0 1.193198 9.279466 1.951666 28 6 0 1.301310 9.697897 0.631776 29 6 0 0.335448 10.479263 0.011599 30 6 0 -0.782648 10.852689 0.756656 31 6 0 -0.888519 10.434839 2.076207 32 1 0 4.014925 11.933287 6.075784 33 1 0 0.791097 12.697059 3.546335 34 1 0 0.916380 7.984842 5.327951 35 1 0 -2.211187 8.984906 4.152990 36 1 0 -2.743857 7.037983 8.969759 37 1 0 -1.039913 6.720475 10.501042 38 1 0 0.611658 5.686639 11.997304 39 1 0 3.209945 4.961929 8.633706 40 1 0 1.534244 5.980367 7.129747 41 1 0 1.968317 8.668572 2.394375 42 1 0 0.455306 10.785073 -1.021069 43 1 0 -1.570424 11.461338 0.328050 44 1 0 -0.935373 11.104123 4.829859 45 1 0 -0.241155 10.135829 6.139552 46 1 0 -0.509799 6.490249 3.615444 47 1 0 -2.283590 6.523483 3.642094 48 1 0 -1.402948 7.428717 2.402656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.961929 0.000000 3 F 8.762416 5.442230 0.000000 4 O 4.674407 4.264162 4.817261 0.000000 5 N 5.497725 3.902607 5.652307 2.878312 0.000000 6 N 5.997778 5.213188 6.229747 3.104438 1.361731 7 N 7.690582 5.355227 5.762126 4.564620 2.201064 8 N 2.569175 5.297578 7.444071 2.783952 4.426357 9 N 9.380792 12.749247 13.198251 9.046218 10.236452 10 C 7.278454 5.872741 6.239419 4.108155 2.092998 11 C 6.648463 4.044759 5.358551 3.873526 1.350172 12 C 4.130104 3.027615 5.863532 2.436089 1.455743 13 C 4.069949 2.892847 4.903104 1.415246 2.523198 14 C 2.864935 3.021722 5.905948 2.456097 3.876534 15 C 3.726434 3.814825 5.621603 2.994704 5.100291 16 C 1.752332 4.258270 7.194601 2.952075 4.304716 17 C 1.726259 6.388537 9.572363 5.010617 5.985074 18 C 2.557503 6.397634 8.821893 4.104356 5.402686 19 C 8.219130 11.632556 12.298698 8.012095 9.238486 20 C 4.001467 7.683292 9.519587 4.779899 6.116370 21 C 4.718644 8.784716 10.885864 6.110814 7.123616 22 C 6.096377 10.011187 11.683255 6.997917 8.033726 23 C 6.792274 10.273523 11.258868 6.797984 8.071361 24 C 6.323609 9.355080 9.944129 5.632091 7.197644 25 C 5.005922 8.032963 9.004904 4.492665 6.172272 26 C 5.305604 2.383330 3.639374 2.372729 3.046507 27 C 6.464159 3.635743 2.356757 2.665545 3.701151 28 C 7.633548 4.087941 1.354291 4.053453 4.718907 29 C 7.884356 3.628914 2.362024 4.971114 5.191191 30 C 6.970192 2.352152 3.622138 4.820270 4.744889 31 C 5.650408 1.363384 4.079098 3.703856 3.708147 32 H 8.067930 6.946641 6.874478 4.827248 3.135317 33 H 6.826628 3.445018 5.201257 4.374228 2.139496 34 H 4.136491 4.802229 5.760040 0.978641 3.278171 35 H 2.856383 2.309413 6.261736 3.370849 4.133740 36 H 2.456964 7.300593 10.651368 6.073714 6.909568 37 H 4.440389 8.802117 11.421128 6.617262 7.381896 38 H 6.789723 10.875531 12.734543 8.020477 8.885935 39 H 7.148239 9.787643 9.775108 5.812587 7.514551 40 H 4.953236 7.409022 7.990230 3.639203 5.665296 41 H 6.604223 4.526582 2.590884 2.269919 3.822528 42 H 8.916255 4.515897 2.604993 6.014857 6.159828 43 H 7.409767 2.561569 4.521787 5.788558 5.469609 44 H 4.189825 2.330939 6.189708 3.374712 2.076421 45 H 3.541064 3.858012 6.799108 2.729680 2.049675 46 H 4.226957 4.657459 5.486171 2.666351 5.239313 47 H 3.460997 4.396611 6.599918 3.973395 5.998902 48 H 4.618063 3.465720 4.915470 3.402164 5.305404 6 7 8 9 10 6 N 0.000000 7 N 2.271783 0.000000 8 N 4.496052 6.501438 0.000000 9 N 9.249060 11.363656 7.655797 0.000000 10 C 1.325098 1.363747 5.800601 10.043948 0.000000 11 C 2.214242 1.326543 5.726826 11.422856 2.094748 12 C 2.452997 3.621869 3.405035 10.095812 3.492451 13 C 3.321074 4.463372 2.994879 10.055099 4.328031 14 C 4.642606 5.948524 2.487973 10.084367 5.771674 15 C 5.787513 7.009383 3.193707 10.411023 6.847775 16 C 4.757098 6.485682 1.306259 8.919395 6.035641 17 C 6.103106 8.109227 2.313539 7.778976 7.420435 18 C 5.312557 7.444426 1.386511 6.879992 6.624882 19 C 8.318849 10.489164 6.508868 1.164474 9.197764 20 C 5.703205 7.951991 2.473228 5.406422 6.936856 21 C 6.631765 8.888437 3.747248 4.842439 7.819106 22 C 7.354771 9.615121 4.895265 3.517820 8.438188 23 C 7.266510 9.497836 5.109445 2.596184 8.262254 24 C 6.426884 8.624984 4.267867 3.518052 7.428194 25 C 5.593178 7.814834 2.883897 4.843508 6.725313 26 C 4.049449 4.434020 4.455565 11.393081 4.696675 27 C 4.426276 4.571689 5.213575 11.559875 4.834699 28 C 5.513613 5.153663 6.563843 12.876166 5.684388 29 C 6.209366 5.597154 7.242958 13.972141 6.353463 30 C 5.948071 5.481224 6.723036 13.845243 6.248998 31 C 4.936979 4.917400 5.395847 12.622708 5.468905 32 H 2.103264 2.154857 6.422534 9.759096 1.081502 33 H 3.243146 2.151144 6.220674 12.364288 3.153469 34 H 3.284680 5.103941 1.932362 8.194756 4.445430 35 H 5.111244 6.165578 3.327459 10.976172 6.173915 36 H 6.975718 8.997240 3.356954 7.734484 8.275722 37 H 7.009533 9.212911 4.087502 5.644685 8.217219 38 H 8.190891 10.428440 5.852222 3.501532 9.241735 39 H 6.671666 8.766868 4.905635 3.502240 7.557397 40 H 5.167467 7.293184 2.538474 5.654991 6.280296 41 H 4.221078 4.651866 4.960556 10.755230 4.649121 42 H 7.156659 6.324551 8.315018 14.972795 7.179156 43 H 6.743211 6.138451 7.482722 14.758141 7.011677 44 H 3.279904 3.965941 4.110081 11.023188 4.132603 45 H 2.542385 4.198690 2.794139 9.269228 3.767563 46 H 5.700089 7.060062 3.021704 9.695163 6.749532 47 H 6.682855 7.990170 3.483124 10.585234 7.803006 48 H 6.132031 7.024059 4.201881 11.378433 7.052472 11 12 13 14 15 11 C 0.000000 12 C 2.538108 0.000000 13 C 3.431203 1.563074 0.000000 14 C 4.840092 2.558676 1.576133 0.000000 15 C 5.958840 3.943562 2.583197 1.543082 0.000000 16 C 5.498717 2.995028 2.542101 1.510939 2.493078 17 C 7.273820 4.836878 4.854025 3.933889 4.688440 18 C 6.740929 4.430943 4.305345 3.689211 4.369850 19 C 10.461895 9.019578 8.971465 8.952009 9.307530 20 C 7.462205 5.412201 5.318772 4.954353 5.506764 21 C 8.459801 6.467381 6.573098 6.172095 6.798030 22 C 9.342641 7.546734 7.640612 7.372857 7.919105 23 C 9.342480 7.730372 7.671012 7.572951 7.974855 24 C 8.449242 6.874300 6.630824 6.624074 6.913559 25 C 7.468641 5.673605 5.373108 5.259197 5.599774 26 C 3.371348 2.535311 1.531895 2.554355 3.013359 27 C 3.819328 3.609465 2.546802 3.642097 3.684191 28 C 4.485430 4.752078 3.822555 4.789601 4.671490 29 C 4.779286 5.114925 4.369831 5.147852 5.107110 30 C 4.423443 4.421536 3.863966 4.443648 4.643396 31 C 3.719910 3.131826 2.572440 3.144920 3.623871 32 H 3.138772 4.479584 5.250597 6.674801 7.698301 33 H 1.080288 2.872235 3.645457 4.921204 5.989522 34 H 4.457798 2.683853 1.937222 2.486337 3.096178 35 H 4.937190 2.743742 2.173986 1.092227 2.157770 36 H 8.190338 5.795592 5.912901 4.969160 5.684864 37 H 8.704906 6.628423 6.869486 6.339359 7.071172 38 H 10.181086 8.410856 8.603641 8.302799 8.894368 39 H 8.693642 7.321995 6.965279 7.097233 7.256909 40 H 6.915987 5.178483 4.652263 4.636456 4.834832 41 H 4.117136 3.853874 2.742844 3.885040 3.844166 42 H 5.610789 6.162783 5.453216 6.197587 6.068447 43 H 5.055170 5.099667 4.711268 5.116383 5.351331 44 H 2.722395 1.090134 2.195691 2.823821 4.241859 45 H 3.305297 1.089837 2.183067 2.743168 4.201557 46 H 6.158182 4.258608 2.810305 2.179651 1.092158 47 H 6.901251 4.731346 3.531585 2.176927 1.092783 48 H 5.945248 4.264387 2.851214 2.182933 1.092052 16 17 18 19 20 16 C 0.000000 17 C 2.445365 0.000000 18 C 2.240330 1.373201 0.000000 19 C 7.764557 6.627963 5.715521 0.000000 20 C 3.610248 2.541422 1.473632 4.241951 0.000000 21 C 4.740340 3.035095 2.509382 3.726432 1.406979 22 C 5.999276 4.416066 3.784162 2.458533 2.431503 23 C 6.349401 5.221155 4.283814 1.431712 2.810240 24 C 5.563003 4.957687 3.776137 2.458457 2.431764 25 C 4.176538 3.775094 2.495954 3.727199 1.406194 26 C 3.889932 6.288777 5.795347 10.338228 6.803082 27 C 4.898265 7.277534 6.591402 10.570386 7.407868 28 C 6.153480 8.570938 7.944994 11.907484 8.788913 29 C 6.609277 9.037763 8.598086 12.963836 9.593233 30 C 5.903984 8.269138 8.011101 12.785685 9.142592 31 C 4.561435 6.907072 6.657554 11.542446 7.812618 32 H 6.821908 8.025235 7.140981 9.006473 7.245101 33 H 5.777450 7.679338 7.283313 11.372896 8.152340 34 H 2.443405 4.207459 3.191096 7.132156 3.802424 35 H 2.122627 4.279534 4.346740 9.830282 5.719206 36 H 3.503362 1.079707 2.215889 6.623025 2.944766 37 H 4.847305 2.746008 2.734663 4.590449 2.165795 38 H 6.885450 5.076568 4.656051 2.681726 3.413453 39 H 6.202709 5.896002 4.644451 2.681908 3.413824 40 H 3.799708 4.048382 2.698188 4.598967 2.155538 41 H 4.917611 7.175792 6.315017 9.808834 6.945082 42 H 7.672340 10.103002 9.673143 13.980359 10.662236 43 H 6.548400 8.830580 8.712929 13.680355 9.919491 44 H 3.403044 5.185274 5.048099 9.930367 6.170369 45 H 2.580440 3.978990 3.585893 8.179568 4.530557 46 H 2.783987 4.819373 4.220121 8.628839 5.122821 47 H 2.694761 4.485019 4.407149 9.472110 5.600436 48 H 3.447355 5.721306 5.427021 10.290650 6.556780 21 22 23 24 25 21 C 0.000000 22 C 1.387886 0.000000 23 C 2.417784 1.406350 0.000000 24 C 2.795720 2.432892 1.405349 0.000000 25 C 2.420161 2.795620 2.417795 1.389010 0.000000 26 C 8.085891 9.127915 9.077456 7.959217 6.746583 27 C 8.749684 9.658513 9.408250 8.176574 7.089851 28 C 10.134310 11.043704 10.769166 9.515543 8.452913 29 C 10.903020 11.911856 11.763121 10.563601 9.419718 30 C 10.387274 11.495959 11.510165 10.405144 9.172155 31 C 9.031545 10.163575 10.238977 9.186300 7.921866 32 H 8.038797 8.492561 8.211796 7.429730 6.915670 33 H 9.173615 10.141769 10.202780 9.296252 8.235771 34 H 5.141196 6.036067 5.878212 4.751901 3.556919 35 H 6.825719 8.097949 8.428169 7.566941 6.189108 36 H 2.935831 4.260165 5.288185 5.300702 4.301511 37 H 1.084227 2.134120 3.394477 3.879737 3.408175 38 H 2.148334 1.084091 2.162446 3.415299 3.879691 39 H 3.879948 3.415542 2.161564 1.084232 2.149656 40 H 3.402071 3.878837 3.399123 2.143153 1.083239 41 H 8.304032 9.098564 8.717292 7.433897 6.448440 42 H 11.979097 12.977037 12.799356 11.579196 10.457142 43 H 11.118312 12.279188 12.376159 11.316704 10.050960 44 H 7.147624 8.305727 8.611465 7.823183 6.584425 45 H 5.484653 6.583082 6.872379 6.140177 4.948228 46 H 6.479739 7.472841 7.359039 6.202550 4.968731 47 H 6.795370 7.958192 8.123849 7.162282 5.846344 48 H 7.862849 8.971796 8.979818 7.867748 6.581059 26 27 28 29 30 26 C 0.000000 27 C 1.399622 0.000000 28 C 2.414538 1.388843 0.000000 29 C 2.837993 2.437028 1.388539 0.000000 30 C 2.453323 2.794109 2.385795 1.394524 0.000000 31 C 1.399505 2.384101 2.724851 2.400557 1.388172 32 H 5.660893 5.658026 6.480579 7.240655 7.244137 33 H 3.241829 3.792702 4.213068 4.197689 3.696035 34 H 3.210451 3.626565 5.013660 5.901119 5.657559 35 H 2.783930 4.064780 5.024435 5.086214 4.130911 36 H 7.342927 8.353339 9.641602 10.078351 9.265710 37 H 8.394860 9.199295 10.571129 11.227132 10.587465 38 H 10.108262 10.684635 12.072325 12.911338 12.449270 39 H 8.174515 8.207195 9.492269 10.632236 10.615543 40 H 5.922652 6.149219 7.489855 8.505599 8.350077 41 H 2.152681 1.081662 2.147363 3.409177 3.875603 42 H 3.921439 3.412989 2.151644 1.083646 2.167351 43 H 3.419487 3.877409 3.383612 2.167248 1.083858 44 H 2.762781 4.017982 4.960254 5.022058 4.083812 45 H 3.476468 4.508781 5.736426 6.164594 5.457350 46 H 3.335189 3.667163 4.740401 5.441909 5.222834 47 H 4.024005 4.747741 5.656008 5.973948 5.414851 48 H 2.684507 3.220036 3.949456 4.247941 3.849373 31 32 33 34 35 31 C 0.000000 32 H 6.502747 0.000000 33 H 3.178053 4.168276 0.000000 34 H 4.453535 5.074490 5.039329 0.000000 35 H 2.857409 7.152242 4.812673 3.487454 0.000000 36 H 7.905818 8.832905 8.598521 5.249442 5.222596 37 H 9.208542 8.503393 9.350940 5.673321 6.840854 38 H 11.100634 9.255659 10.981669 7.060798 8.965505 39 H 9.473697 7.469323 9.568929 5.032540 8.102458 40 H 7.158936 6.534667 7.648990 2.765167 5.649477 41 H 3.373787 5.329141 4.352191 3.190599 4.545443 42 H 3.394356 8.022133 4.962825 6.954418 6.092757 43 H 2.138867 8.028406 4.178653 6.577935 4.601463 44 H 2.834207 5.171585 2.676859 3.661557 2.564553 45 H 4.125440 4.620512 3.788168 2.573971 3.025240 46 H 4.251172 7.493534 6.342049 2.683369 3.067082 47 H 4.438122 8.652174 6.897529 3.900960 2.514928 48 H 3.067242 7.945839 5.820417 3.774374 2.477629 36 37 38 39 40 36 H 0.000000 37 H 2.312804 0.000000 38 H 4.717164 2.456686 0.000000 39 H 6.314324 4.963942 4.311623 0.000000 40 H 4.775598 4.305771 4.962917 2.471251 0.000000 41 H 8.252216 8.863553 10.146363 7.362750 5.462473 42 H 11.139658 12.309170 13.982007 11.606538 9.522873 43 H 9.778658 11.235968 13.201520 11.579213 9.270550 44 H 6.078066 7.168655 9.116727 8.329434 6.135256 45 H 4.885718 5.596896 7.405122 6.700757 4.626056 46 H 5.827496 6.909810 8.494647 6.430801 4.097367 47 H 5.372203 6.973572 8.882134 7.585088 5.199476 48 H 6.713982 8.137398 9.957446 8.135712 5.750670 41 42 43 44 45 41 H 0.000000 42 H 4.293488 0.000000 43 H 4.959026 2.526072 0.000000 44 H 4.504987 6.022386 4.560392 0.000000 45 H 4.589222 7.223647 6.107167 1.770545 0.000000 46 H 3.518119 6.393293 6.053397 4.789963 4.442245 47 H 4.923101 6.885332 5.989483 4.920441 4.843334 48 H 3.592038 5.141996 4.538069 4.429282 4.758424 46 47 48 46 H 0.000000 47 H 1.774303 0.000000 48 H 1.774625 1.769516 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): 0.2261830 0.0713864 0.0648752 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 3102.9988600463 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.003952 0.002328 -0.005703 Rot= 1.000000 -0.000236 0.000039 -0.000038 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= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 9.21D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2279 261. Iteration 1 A^-1*A deviation from unit magnitude is 9.21D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 2956 917. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44404227 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000050639 -0.000203604 -0.000172880 2 9 -0.000202280 0.000048124 0.000243658 3 9 -0.000627508 0.000222801 0.000328686 4 8 -0.000600452 0.000176772 -0.000755509 5 7 -0.001085566 -0.000919863 -0.000229493 6 7 0.000081419 0.000555381 -0.000380304 7 7 -0.000657662 -0.000590514 0.000295742 8 7 -0.000274404 -0.000292720 0.000108761 9 7 -0.000300860 0.000062560 -0.000241406 10 6 0.000783259 0.000027077 0.000231619 11 6 0.000368471 0.000499337 0.000001993 12 6 0.000492441 0.000252740 0.000035649 13 6 0.000736496 -0.000189014 0.000338397 14 6 0.000238158 -0.000017115 0.000141424 15 6 -0.000002250 0.000071409 0.000089888 16 6 0.000114097 0.000216501 -0.000019341 17 6 0.000080455 0.000162439 0.000271228 18 6 -0.000082754 -0.000031130 -0.000105602 19 6 0.000418734 -0.000062602 0.000346230 20 6 0.000007521 0.000000475 0.000096641 21 6 0.000197141 -0.000117151 -0.000083162 22 6 -0.000077536 0.000070523 -0.000327449 23 6 0.000073553 -0.000100584 -0.000010242 24 6 -0.000376149 0.000149362 0.000086169 25 6 0.000022991 -0.000038568 0.000032631 26 6 0.000128446 0.000077041 -0.000017380 27 6 -0.000102149 0.000009150 0.000042054 28 6 0.000805816 -0.000290367 -0.000556394 29 6 -0.000139128 0.000038422 0.000131629 30 6 0.000078767 -0.000055890 0.000042976 31 6 0.000293701 0.000045165 -0.000093022 32 1 0.000113498 0.000027848 0.000049467 33 1 -0.000094022 -0.000078627 -0.000194226 34 1 -0.000004786 0.000083327 0.000229619 35 1 -0.000134812 0.000070452 -0.000146515 36 1 0.000021387 -0.000024858 0.000104042 37 1 -0.000104906 0.000083190 0.000032273 38 1 0.000041195 -0.000033176 0.000112712 39 1 0.000105268 -0.000047154 0.000010582 40 1 -0.000017097 0.000049981 -0.000075595 41 1 0.000001996 0.000051157 0.000073078 42 1 0.000079665 -0.000014288 -0.000059443 43 1 -0.000096738 0.000042451 0.000019116 44 1 -0.000157547 0.000068700 -0.000121184 45 1 -0.000106234 0.000010428 0.000183194 46 1 0.000085970 0.000023718 0.000029924 47 1 -0.000106484 -0.000101280 0.000022604 48 1 0.000031519 0.000011972 -0.000142838 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085566 RMS 0.000264369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000744764 RMS 0.000150984 Search for a local minimum. Step number 6 out of a maximum of 270 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= -7.64D-05 DEPred=-8.25D-05 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-02 DXNew= 7.1352D-01 2.7397D-01 Trust test= 9.25D-01 RLast= 9.13D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00513 0.00717 0.00858 Eigenvalues --- 0.00999 0.01110 0.01215 0.01469 0.01545 Eigenvalues --- 0.01637 0.01680 0.01738 0.01745 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02116 Eigenvalues --- 0.02119 0.02128 0.02129 0.02146 0.02161 Eigenvalues --- 0.02161 0.02167 0.02181 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02302 0.02403 Eigenvalues --- 0.02450 0.02505 0.02949 0.04283 0.04388 Eigenvalues --- 0.04994 0.05357 0.05485 0.05501 0.05575 Eigenvalues --- 0.05876 0.06894 0.07890 0.09668 0.12737 Eigenvalues --- 0.15855 0.15934 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16211 0.17286 Eigenvalues --- 0.18295 0.19034 0.20422 0.21991 0.22134 Eigenvalues --- 0.22399 0.22814 0.22899 0.23541 0.23717 Eigenvalues --- 0.23784 0.23852 0.24581 0.24952 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25131 0.25328 Eigenvalues --- 0.26214 0.26642 0.28213 0.28646 0.29033 Eigenvalues --- 0.29644 0.31972 0.32755 0.34083 0.34385 Eigenvalues --- 0.34450 0.34513 0.34677 0.34861 0.35233 Eigenvalues --- 0.35271 0.35372 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35699 0.35802 0.35816 0.35947 Eigenvalues --- 0.37538 0.38068 0.40509 0.41140 0.41866 Eigenvalues --- 0.42370 0.42960 0.43913 0.44762 0.44865 Eigenvalues --- 0.45992 0.46074 0.46107 0.46372 0.46425 Eigenvalues --- 0.47167 0.47519 0.47693 0.48801 0.50664 Eigenvalues --- 0.51670 0.52367 0.52709 0.54506 0.58381 Eigenvalues --- 0.61766 0.63657 1.25318 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.16621787D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68006 0.09133 0.04990 0.06228 0.11643 Iteration 1 RMS(Cart)= 0.01095698 RMS(Int)= 0.00001813 Iteration 2 RMS(Cart)= 0.00003981 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31143 0.00009 0.00107 -0.00048 0.00058 3.31201 R2 3.26216 0.00017 -0.00005 0.00071 0.00066 3.26282 R3 2.57642 0.00030 0.00009 0.00062 0.00070 2.57713 R4 2.55924 -0.00074 -0.00059 -0.00103 -0.00162 2.55762 R5 2.67443 -0.00074 -0.00059 -0.00100 -0.00159 2.67284 R6 1.84936 0.00016 -0.00072 0.00099 0.00028 1.84964 R7 2.57330 0.00029 0.00049 -0.00017 0.00032 2.57361 R8 2.55145 0.00013 0.00005 0.00062 0.00067 2.55213 R9 2.75095 -0.00068 -0.00042 -0.00149 -0.00191 2.74905 R10 2.50407 -0.00001 -0.00013 0.00005 -0.00008 2.50400 R11 2.57711 -0.00012 0.00016 -0.00044 -0.00028 2.57683 R12 2.50680 -0.00019 0.00005 -0.00096 -0.00091 2.50589 R13 2.46847 -0.00005 -0.00032 -0.00006 -0.00038 2.46809 R14 2.62013 -0.00003 0.00018 -0.00045 -0.00027 2.61986 R15 2.20054 -0.00038 0.00003 -0.00038 -0.00035 2.20018 R16 2.04374 0.00012 0.00004 0.00023 0.00028 2.04402 R17 2.04145 0.00016 -0.00006 0.00056 0.00050 2.04195 R18 2.95378 -0.00018 0.00024 -0.00068 -0.00044 2.95334 R19 2.06005 0.00019 -0.00013 0.00077 0.00065 2.06070 R20 2.05949 0.00018 -0.00013 0.00076 0.00062 2.06012 R21 2.97846 0.00014 -0.00001 -0.00023 -0.00024 2.97822 R22 2.89486 -0.00008 0.00020 -0.00029 -0.00009 2.89477 R23 2.91600 0.00000 -0.00016 0.00024 0.00008 2.91608 R24 2.85526 0.00022 0.00018 -0.00023 -0.00004 2.85522 R25 2.06401 0.00018 -0.00009 0.00076 0.00068 2.06469 R26 2.06388 0.00006 -0.00012 0.00038 0.00026 2.06414 R27 2.06506 0.00015 -0.00019 0.00080 0.00061 2.06568 R28 2.06368 0.00014 0.00001 0.00048 0.00049 2.06417 R29 2.59497 -0.00007 -0.00007 0.00009 0.00002 2.59500 R30 2.04035 0.00008 -0.00003 0.00029 0.00026 2.04062 R31 2.78476 -0.00003 -0.00004 0.00002 -0.00002 2.78474 R32 2.70554 0.00014 -0.00020 0.00070 0.00050 2.70605 R33 2.65881 -0.00012 0.00013 -0.00052 -0.00038 2.65842 R34 2.65732 -0.00009 0.00027 -0.00066 -0.00039 2.65693 R35 2.62272 -0.00006 -0.00023 0.00024 0.00001 2.62273 R36 2.04889 0.00013 -0.00008 0.00057 0.00050 2.04939 R37 2.65762 -0.00004 0.00025 -0.00051 -0.00026 2.65736 R38 2.04863 0.00011 -0.00001 0.00037 0.00036 2.04899 R39 2.65573 -0.00008 0.00010 -0.00039 -0.00029 2.65544 R40 2.62485 -0.00004 -0.00023 0.00029 0.00006 2.62491 R41 2.04890 0.00010 0.00003 0.00029 0.00032 2.04922 R42 2.04702 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64490 -0.00001 0.00007 -0.00008 -0.00001 2.64490 R44 2.64468 -0.00017 -0.00017 -0.00010 -0.00027 2.64441 R45 2.62453 0.00016 0.00015 0.00018 0.00033 2.62486 R46 2.04405 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62396 0.00008 0.00023 -0.00004 0.00019 2.62415 R48 2.63527 0.00005 -0.00022 0.00035 0.00014 2.63540 R49 2.04780 0.00006 -0.00001 0.00024 0.00024 2.04803 R50 2.62327 -0.00008 -0.00001 -0.00012 -0.00013 2.62313 R51 2.04820 0.00009 -0.00008 0.00040 0.00033 2.04852 A1 1.55909 0.00014 0.00012 -0.00014 -0.00002 1.55907 A2 1.86082 -0.00009 -0.00091 0.00138 0.00047 1.86129 A3 1.91060 -0.00037 -0.00071 -0.00023 -0.00094 1.90966 A4 2.11236 0.00035 -0.00050 0.00075 0.00025 2.11261 A5 2.26001 0.00002 0.00115 -0.00046 0.00069 2.26070 A6 1.78594 0.00051 0.00132 -0.00009 0.00123 1.78717 A7 1.78481 0.00059 0.00115 0.00022 0.00136 1.78618 A8 1.96474 0.00018 -0.00005 0.00037 0.00032 1.96506 A9 2.01260 -0.00063 -0.00152 0.00007 -0.00145 2.01114 A10 2.12082 0.00034 0.00085 0.00005 0.00090 2.12172 A11 2.14974 0.00029 0.00067 -0.00013 0.00055 2.15029 A12 1.93083 -0.00011 -0.00024 0.00004 -0.00021 1.93062 A13 2.14621 -0.00002 -0.00045 0.00050 0.00005 2.14626 A14 2.20605 0.00013 0.00069 -0.00050 0.00019 2.20624 A15 1.97843 -0.00035 -0.00119 0.00028 -0.00091 1.97752 A16 1.89264 0.00010 0.00103 -0.00122 -0.00020 1.89244 A17 1.85649 0.00017 0.00045 0.00039 0.00084 1.85733 A18 1.92733 -0.00003 -0.00061 -0.00062 -0.00123 1.92610 A19 1.91038 0.00019 0.00089 0.00046 0.00135 1.91173 A20 1.89578 -0.00006 -0.00052 0.00077 0.00025 1.89604 A21 1.91391 0.00029 0.00115 0.00061 0.00177 1.91567 A22 1.92451 -0.00007 -0.00112 0.00079 -0.00033 1.92418 A23 1.87052 -0.00007 0.00021 -0.00006 0.00014 1.87066 A24 1.90569 -0.00004 0.00016 -0.00016 -0.00001 1.90568 A25 1.91986 -0.00029 -0.00112 -0.00022 -0.00134 1.91852 A26 1.92919 0.00017 0.00073 -0.00095 -0.00022 1.92897 A27 1.95154 -0.00016 -0.00060 -0.00001 -0.00060 1.95094 A28 1.93468 0.00030 -0.00043 0.00073 0.00030 1.93499 A29 1.88041 -0.00007 0.00062 -0.00081 -0.00019 1.88022 A30 1.90997 -0.00008 0.00068 -0.00104 -0.00035 1.90962 A31 1.89754 0.00008 -0.00004 0.00027 0.00022 1.89777 A32 1.88805 -0.00008 -0.00023 0.00090 0.00066 1.88871 A33 1.92750 -0.00012 -0.00025 -0.00047 -0.00072 1.92678 A34 1.92310 0.00005 0.00001 0.00060 0.00060 1.92371 A35 1.93215 0.00005 0.00007 0.00003 0.00009 1.93224 A36 1.89535 0.00003 0.00019 -0.00005 0.00014 1.89549 A37 1.89678 0.00000 0.00006 -0.00051 -0.00045 1.89634 A38 1.88799 -0.00001 -0.00007 0.00042 0.00034 1.88834 A39 1.98052 -0.00022 -0.00025 0.00005 -0.00020 1.98032 A40 2.14006 -0.00003 -0.00103 0.00093 -0.00009 2.13997 A41 2.16220 0.00025 0.00128 -0.00103 0.00026 2.16246 A42 1.93193 -0.00017 -0.00028 0.00000 -0.00028 1.93165 A43 2.10280 0.00016 0.00036 0.00028 0.00064 2.10344 A44 2.24826 0.00001 -0.00009 -0.00035 -0.00044 2.24783 A45 1.98840 0.00008 0.00046 -0.00025 0.00021 1.98861 A46 2.08865 -0.00011 -0.00025 -0.00019 -0.00044 2.08821 A47 2.20606 0.00003 -0.00021 0.00045 0.00024 2.20630 A48 2.11469 0.00008 0.00000 0.00049 0.00049 2.11518 A49 2.09679 -0.00007 -0.00013 -0.00011 -0.00024 2.09655 A50 2.07170 -0.00001 0.00014 -0.00038 -0.00025 2.07145 A51 2.11034 0.00001 -0.00009 0.00021 0.00012 2.11046 A52 2.09820 -0.00003 0.00018 -0.00054 -0.00035 2.09785 A53 2.07452 0.00002 -0.00009 0.00032 0.00022 2.07474 A54 2.09137 0.00008 -0.00008 0.00058 0.00049 2.09187 A55 2.09795 0.00003 -0.00009 0.00049 0.00040 2.09836 A56 2.09382 -0.00011 0.00017 -0.00107 -0.00090 2.09293 A57 2.09534 0.00005 -0.00015 0.00050 0.00035 2.09569 A58 2.09645 0.00010 -0.00005 0.00068 0.00063 2.09707 A59 2.09140 -0.00016 0.00020 -0.00118 -0.00098 2.09042 A60 2.09124 0.00012 -0.00014 0.00092 0.00078 2.09202 A61 2.09366 -0.00012 0.00019 -0.00109 -0.00090 2.09276 A62 2.09827 -0.00001 -0.00005 0.00018 0.00012 2.09840 A63 2.11029 -0.00004 -0.00003 -0.00014 -0.00018 2.11012 A64 2.08393 -0.00003 0.00007 -0.00050 -0.00043 2.08351 A65 2.08892 0.00007 -0.00004 0.00065 0.00061 2.08953 A66 2.10425 0.00026 0.00049 0.00017 0.00065 2.10490 A67 2.14033 -0.00036 -0.00038 -0.00059 -0.00097 2.13936 A68 2.03856 0.00010 -0.00011 0.00041 0.00030 2.03886 A69 2.09389 -0.00002 0.00015 -0.00008 0.00007 2.09396 A70 2.09104 -0.00005 -0.00008 -0.00028 -0.00037 2.09067 A71 2.09825 0.00007 -0.00007 0.00037 0.00030 2.09855 A72 2.06711 0.00015 0.00021 0.00046 0.00067 2.06778 A73 2.07501 -0.00002 0.00011 -0.00022 -0.00011 2.07490 A74 2.14106 -0.00014 -0.00033 -0.00023 -0.00056 2.14050 A75 2.05983 0.00007 0.00022 0.00017 0.00040 2.06022 A76 2.10307 -0.00012 -0.00031 -0.00052 -0.00082 2.10225 A77 2.12029 0.00005 0.00008 0.00034 0.00043 2.12071 A78 2.08106 -0.00002 -0.00011 0.00002 -0.00009 2.08098 A79 2.11981 0.00007 0.00014 0.00037 0.00051 2.12032 A80 2.08231 -0.00005 -0.00003 -0.00039 -0.00042 2.08189 A81 2.08076 -0.00014 -0.00018 0.00003 -0.00016 2.08061 A82 2.05045 0.00013 0.00001 0.00027 0.00028 2.05073 A83 2.15197 0.00002 0.00017 -0.00029 -0.00012 2.15185 A84 3.14158 -0.00001 0.00031 -0.00189 -0.00157 3.14001 A85 3.13913 0.00018 0.00055 0.00574 0.00629 3.14542 D1 -0.00213 0.00017 0.00111 0.00467 0.00578 0.00366 D2 3.11013 0.00013 0.00157 0.00307 0.00464 3.11476 D3 0.00917 -0.00016 -0.00102 -0.00465 -0.00567 0.00350 D4 -3.11343 -0.00005 -0.00045 -0.00145 -0.00189 -3.11533 D5 1.28598 0.00000 -0.00665 -0.00530 -0.01195 1.27403 D6 -0.81298 -0.00009 -0.00686 -0.00599 -0.01286 -0.82584 D7 -2.91371 -0.00022 -0.00723 -0.00526 -0.01249 -2.92620 D8 0.00109 -0.00002 0.00012 -0.00043 -0.00032 0.00078 D9 3.12243 -0.00001 -0.00212 0.00216 0.00003 3.12246 D10 -0.00150 0.00000 -0.00020 0.00019 -0.00001 -0.00151 D11 -3.12872 -0.00007 -0.00049 -0.00200 -0.00248 -3.13120 D12 -3.12060 -0.00002 0.00233 -0.00271 -0.00038 -3.12099 D13 0.03537 -0.00009 0.00204 -0.00490 -0.00285 0.03251 D14 -1.53945 -0.00014 -0.00459 0.00047 -0.00412 -1.54357 D15 2.59685 0.00006 -0.00375 0.00197 -0.00179 2.59507 D16 0.56071 -0.00001 -0.00389 0.00147 -0.00242 0.55829 D17 1.57739 -0.00013 -0.00737 0.00365 -0.00372 1.57367 D18 -0.56949 0.00008 -0.00653 0.00514 -0.00139 -0.57088 D19 -2.60563 0.00001 -0.00668 0.00465 -0.00202 -2.60766 D20 -0.00038 0.00004 0.00000 0.00056 0.00056 0.00018 D21 3.13435 -0.00001 -0.00032 0.00013 -0.00020 3.13415 D22 -0.00048 -0.00004 -0.00012 -0.00046 -0.00057 -0.00105 D23 -3.13508 0.00001 0.00021 -0.00002 0.00020 -3.13488 D24 0.00117 0.00002 0.00019 0.00014 0.00033 0.00150 D25 3.12778 0.00009 0.00047 0.00243 0.00290 3.13068 D26 -0.00555 -0.00014 -0.00088 -0.00335 -0.00423 -0.00979 D27 -3.11738 -0.00009 -0.00131 -0.00176 -0.00307 -3.12044 D28 0.01299 0.00002 0.00008 -0.00035 -0.00027 0.01272 D29 -3.14116 0.00004 0.00036 0.00061 0.00098 -3.14018 D30 0.93244 0.00007 0.00323 0.00212 0.00535 0.93779 D31 3.04282 0.00014 0.00267 0.00337 0.00604 3.04886 D32 -1.12049 0.00015 0.00296 0.00196 0.00492 -1.11557 D33 3.06007 -0.00008 0.00327 0.00028 0.00355 3.06362 D34 -1.11274 0.00000 0.00271 0.00153 0.00424 -1.10850 D35 1.00713 0.00001 0.00300 0.00012 0.00312 1.01025 D36 -1.13686 -0.00005 0.00282 0.00113 0.00395 -1.13291 D37 0.97352 0.00003 0.00225 0.00239 0.00464 0.97816 D38 3.09339 0.00004 0.00255 0.00097 0.00352 3.09691 D39 -1.07337 0.00016 0.00407 0.00516 0.00923 -1.06414 D40 1.06303 0.00017 0.00423 0.00434 0.00857 1.07160 D41 3.12575 0.00020 0.00408 0.00535 0.00943 3.13518 D42 3.10592 -0.00013 0.00324 0.00401 0.00725 3.11317 D43 -1.04087 -0.00013 0.00341 0.00319 0.00660 -1.03427 D44 1.02184 -0.00009 0.00325 0.00421 0.00746 1.02930 D45 0.99171 0.00014 0.00407 0.00499 0.00906 1.00077 D46 3.12811 0.00014 0.00424 0.00417 0.00841 3.13652 D47 -1.09236 0.00018 0.00409 0.00518 0.00927 -1.08310 D48 -0.00801 -0.00003 0.00004 0.00127 0.00131 -0.00670 D49 -3.13818 0.00001 0.00017 0.00280 0.00297 -3.13520 D50 2.07165 0.00012 0.00092 0.00185 0.00277 2.07442 D51 -1.05851 0.00016 0.00105 0.00338 0.00443 -1.05408 D52 -2.10576 -0.00001 0.00085 0.00089 0.00175 -2.10401 D53 1.04726 0.00003 0.00098 0.00243 0.00341 1.05067 D54 1.01052 0.00010 0.00089 -0.00219 -0.00129 1.00923 D55 3.10443 0.00009 0.00098 -0.00218 -0.00120 3.10323 D56 -1.09104 0.00014 0.00094 -0.00126 -0.00032 -1.09136 D57 -1.13994 -0.00012 0.00136 -0.00238 -0.00102 -1.14096 D58 0.95397 -0.00013 0.00144 -0.00237 -0.00093 0.95304 D59 3.04169 -0.00008 0.00140 -0.00145 -0.00005 3.04164 D60 3.08446 -0.00002 0.00127 -0.00302 -0.00175 3.08271 D61 -1.10482 -0.00003 0.00136 -0.00301 -0.00165 -1.10647 D62 0.98290 0.00002 0.00132 -0.00209 -0.00078 0.98213 D63 2.37030 0.00002 0.00459 -0.00968 -0.00509 2.36521 D64 -0.80371 -0.00004 0.00506 -0.01143 -0.00637 -0.81007 D65 -1.75247 -0.00003 0.00402 -0.00991 -0.00589 -1.75837 D66 1.35670 -0.00009 0.00450 -0.01167 -0.00717 1.34953 D67 0.31223 -0.00003 0.00422 -0.00966 -0.00544 0.30680 D68 -2.86177 -0.00009 0.00470 -0.01141 -0.00671 -2.86849 D69 -0.01433 0.00011 0.00076 0.00388 0.00463 -0.00970 D70 3.14082 0.00009 0.00045 0.00284 0.00329 -3.13908 D71 3.10626 0.00000 0.00014 0.00034 0.00048 3.10674 D72 -0.02178 -0.00002 -0.00017 -0.00070 -0.00087 -0.02264 D73 2.87739 0.00000 0.00085 -0.00046 0.00039 2.87777 D74 -0.26566 0.00000 0.00082 -0.00062 0.00020 -0.26546 D75 -0.27847 0.00002 0.00117 0.00063 0.00180 -0.27666 D76 2.86168 0.00002 0.00114 0.00047 0.00161 2.86329 D77 3.13119 -0.00001 -0.00010 -0.00056 -0.00066 3.13053 D78 -0.02767 -0.00002 -0.00005 -0.00110 -0.00115 -0.02882 D79 -0.00897 -0.00001 -0.00007 -0.00040 -0.00047 -0.00944 D80 3.11535 -0.00002 -0.00002 -0.00094 -0.00096 3.11439 D81 -3.13423 0.00001 0.00010 0.00054 0.00064 -3.13360 D82 -0.00200 0.00002 -0.00006 0.00140 0.00134 -0.00066 D83 0.00595 0.00001 0.00007 0.00038 0.00045 0.00640 D84 3.13818 0.00002 -0.00009 0.00124 0.00116 3.13933 D85 0.00607 0.00000 0.00000 0.00011 0.00011 0.00618 D86 3.13864 0.00000 0.00007 -0.00013 -0.00007 3.13858 D87 -3.11848 0.00001 -0.00005 0.00065 0.00060 -3.11788 D88 0.01409 0.00001 0.00001 0.00041 0.00042 0.01451 D89 3.13799 0.00000 0.00023 0.00013 0.00036 3.13835 D90 -0.00003 0.00000 0.00006 0.00022 0.00028 0.00025 D91 0.00539 0.00001 0.00017 0.00036 0.00053 0.00592 D92 -3.13263 0.00001 0.00000 0.00045 0.00045 -3.13218 D93 -3.14096 0.00000 -0.00023 -0.00015 -0.00038 -3.14134 D94 0.00439 -0.00001 -0.00010 -0.00063 -0.00072 0.00366 D95 -0.00294 0.00000 -0.00006 -0.00024 -0.00030 -0.00324 D96 -3.14078 -0.00001 0.00007 -0.00071 -0.00064 -3.14142 D97 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00014 D98 -3.13228 -0.00001 0.00015 -0.00092 -0.00077 -3.13305 D99 3.13776 0.00000 -0.00014 0.00041 0.00027 3.13802 D100 0.00555 -0.00001 0.00002 -0.00045 -0.00043 0.00512 D101 -3.12989 0.00000 0.00013 0.00018 0.00031 -3.12958 D102 0.01346 -0.00001 0.00013 -0.00091 -0.00078 0.01268 D103 0.00092 -0.00004 0.00001 -0.00127 -0.00127 -0.00034 D104 -3.13891 -0.00005 0.00001 -0.00236 -0.00235 -3.14127 D105 -0.00841 -0.00001 -0.00028 -0.00100 -0.00128 -0.00969 D106 3.13086 0.00000 -0.00043 -0.00008 -0.00051 3.13035 D107 -3.13898 0.00003 -0.00015 0.00048 0.00033 -3.13866 D108 0.00029 0.00003 -0.00030 0.00139 0.00109 0.00138 D109 3.14034 0.00002 0.00003 0.00055 0.00058 3.14092 D110 -0.00165 0.00002 0.00029 0.00046 0.00076 -0.00090 D111 -0.00301 0.00003 0.00003 0.00164 0.00167 -0.00134 D112 3.13818 0.00003 0.00029 0.00155 0.00185 3.14003 D113 -3.14091 0.00001 -0.00003 0.00024 0.00021 -3.14070 D114 0.00073 0.00000 0.00005 -0.00020 -0.00016 0.00057 D115 0.00109 0.00000 -0.00029 0.00032 0.00003 0.00112 D116 -3.14046 -0.00001 -0.00022 -0.00011 -0.00033 -3.14079 D117 0.00014 -0.00001 0.00000 -0.00024 -0.00024 -0.00010 D118 -3.14104 -0.00001 0.00009 -0.00014 -0.00005 -3.14110 D119 -3.14149 0.00000 -0.00008 0.00020 0.00012 -3.14137 D120 0.00051 0.00000 0.00001 0.00030 0.00031 0.00082 D121 3.13848 0.00000 0.00016 0.00026 0.00041 3.13889 D122 -0.00083 -0.00001 0.00031 -0.00064 -0.00034 -0.00117 D123 -0.00352 -0.00001 0.00007 0.00016 0.00023 -0.00329 D124 3.14036 -0.00001 0.00022 -0.00074 -0.00052 3.13984 Item Value Threshold Converged? Maximum Force 0.000745 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.038134 0.000006 NO RMS Displacement 0.010963 0.000004 NO Predicted change in Energy=-1.737648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980208 7.969552 6.703976 2 9 0 -1.991664 10.826405 2.786251 3 9 0 2.385513 9.339632 -0.085612 4 8 0 1.104277 8.428818 4.469468 5 7 0 1.120384 11.244020 5.080472 6 7 0 2.157046 10.970433 5.920262 7 7 0 2.671466 12.717564 4.564369 8 7 0 -0.490115 7.369839 6.503496 9 7 0 3.759843 4.172486 12.011129 10 6 0 3.055165 11.879147 5.568977 11 6 0 1.449848 12.284189 4.284589 12 6 0 -0.097924 10.449562 5.108964 13 6 0 -0.043326 9.200120 4.171745 14 6 0 -1.347478 8.339845 4.378899 15 6 0 -1.374475 7.108081 3.449783 16 6 0 -1.471733 7.888184 5.815363 17 6 0 -2.191657 7.262176 8.067423 18 6 0 -0.870153 7.014162 7.788444 19 6 0 2.978207 4.657456 11.297396 20 6 0 0.119115 6.414983 8.701619 21 6 0 -0.123447 6.330655 10.084756 22 6 0 0.806597 5.753415 10.938017 23 6 0 2.013589 5.250386 10.420750 24 6 0 2.271114 5.335542 9.041979 25 6 0 1.331328 5.912153 8.197139 26 6 0 0.078518 9.647644 2.711804 27 6 0 1.191766 9.283684 1.945549 28 6 0 1.295798 9.708633 0.627230 29 6 0 0.328228 10.494273 0.014943 30 6 0 -0.786784 10.865215 0.765975 31 6 0 -0.888380 10.440543 2.083609 32 1 0 4.017289 11.943325 6.059040 33 1 0 0.780202 12.690097 3.540000 34 1 0 0.929522 7.984515 5.323915 35 1 0 -2.205429 8.974651 4.145053 36 1 0 -2.742643 7.053963 8.972482 37 1 0 -1.039118 6.733499 10.503542 38 1 0 0.609276 5.696833 12.002690 39 1 0 3.201104 4.948189 8.640730 40 1 0 1.528810 5.969430 7.133448 41 1 0 1.968379 8.671078 2.383315 42 1 0 0.445267 10.805253 -1.016637 43 1 0 -1.575783 11.477035 0.343742 44 1 0 -0.935210 11.092510 4.835631 45 1 0 -0.230247 10.125319 6.141350 46 1 0 -0.494494 6.483695 3.619738 47 1 0 -2.268936 6.509712 3.641562 48 1 0 -1.387813 7.415111 2.401592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.948474 0.000000 3 F 8.761655 5.442221 0.000000 4 O 4.678351 4.262217 4.818704 0.000000 5 N 5.492974 3.888790 5.649396 2.880789 0.000000 6 N 6.000907 5.201400 6.227538 3.110134 1.361898 7 N 7.685243 5.336943 5.754522 4.567103 2.200807 8 N 2.569126 5.293430 7.454239 2.792990 4.430348 9 N 9.381465 12.745698 13.225707 9.057872 10.247309 10 C 7.280033 5.858524 6.234738 4.113351 2.094135 11 C 6.640401 4.026681 5.352060 3.875240 1.350529 12 C 4.123357 3.020472 5.863704 2.436730 1.454734 13 C 4.068386 2.891438 4.903449 1.414404 2.521415 14 C 2.865119 3.022331 5.904800 2.455040 3.875149 15 C 3.729649 3.827157 5.622842 2.988029 5.097986 16 C 1.752641 4.251939 7.197677 2.956272 4.303576 17 C 1.726610 6.374520 9.578012 5.016923 5.978844 18 C 2.557573 6.388499 8.832210 4.112813 5.402504 19 C 8.220231 11.627344 12.322619 8.022181 9.245782 20 C 4.001633 7.675129 9.534441 4.789277 6.118402 21 C 4.719825 8.773265 10.898864 6.118910 7.122580 22 C 6.097399 10.000839 11.699331 7.006321 8.034678 23 C 6.793106 10.267405 11.280245 6.807866 8.077130 24 C 6.323026 9.351737 9.967886 5.642492 7.206097 25 C 5.005174 8.029311 9.025679 4.503408 6.179556 26 C 5.301814 2.383416 3.639043 2.372151 3.040475 27 C 6.463353 3.636068 2.356646 2.666199 3.698074 28 C 7.631216 4.088788 1.353435 4.054306 4.713761 29 C 7.878015 3.629374 2.361299 4.971031 5.181622 30 C 6.961022 2.352607 3.621612 4.819544 4.732406 31 C 5.641749 1.363756 4.078713 3.702707 3.696200 32 H 8.072904 6.932976 6.870128 4.833646 3.136667 33 H 6.814321 3.424139 5.191118 4.373492 2.140073 34 H 4.146177 4.800979 5.763614 0.978787 3.274151 35 H 2.856324 2.306736 6.253678 3.370064 4.133531 36 H 2.457817 7.284555 10.656986 6.079980 6.901254 37 H 4.442113 8.787252 11.430233 6.624070 7.376852 38 H 6.791614 10.863707 12.749590 8.028587 8.885360 39 H 7.147607 9.787399 9.803011 5.823306 7.526110 40 H 4.951382 7.408243 8.012929 3.650426 5.674753 41 H 6.606722 4.526558 2.591634 2.270990 3.822797 42 H 8.909710 4.516750 2.603729 6.014905 6.150043 43 H 7.397799 2.561665 4.521582 5.787570 5.455293 44 H 4.174398 2.320962 6.190188 3.374736 2.075661 45 H 3.539233 3.853673 6.799600 2.730249 2.049672 46 H 4.230729 4.668548 5.493672 2.657369 5.234717 47 H 3.466326 4.409340 6.600316 3.968244 5.997635 48 H 4.620999 3.485617 4.912022 3.393261 5.303583 6 7 8 9 10 6 N 0.000000 7 N 2.270581 0.000000 8 N 4.506873 6.507993 0.000000 9 N 9.267130 11.386709 7.656319 0.000000 10 C 1.325058 1.363601 5.811729 10.069285 0.000000 11 C 2.213935 1.326062 5.730432 11.438322 2.095412 12 C 2.452428 3.620765 3.403415 10.095738 3.492463 13 C 3.321590 4.460568 2.997768 10.059678 4.327827 14 C 4.645157 5.945649 2.487950 10.084768 5.772886 15 C 5.787285 7.005587 3.189949 10.405555 6.846588 16 C 4.762279 6.484905 1.306056 8.919827 6.039975 17 C 6.105137 8.104481 2.313591 7.779419 7.422115 18 C 5.320350 7.447585 1.386371 6.880628 6.633418 19 C 8.333160 10.506812 6.509052 1.164288 9.218108 20 C 5.713251 7.959514 2.472783 5.407083 6.949167 21 C 6.638615 8.892628 3.746968 4.842370 7.828257 22 C 7.363346 9.622916 4.894820 3.517466 8.450281 23 C 7.279692 9.512558 5.109354 2.596262 8.280401 24 C 6.442835 8.643120 4.266925 3.519213 7.449513 25 C 5.608224 7.829853 2.882868 4.844652 6.744172 26 C 4.045275 4.424905 4.459672 11.402059 4.690786 27 C 4.424390 4.565004 5.221725 11.577359 4.830933 28 C 5.509089 5.142683 6.571906 12.896262 5.676915 29 C 6.200330 5.579521 7.247972 13.987474 6.340454 30 C 5.936656 5.460631 6.724940 13.853445 6.233576 31 C 4.926998 4.900153 5.396596 12.627358 5.456090 32 H 2.103873 2.155162 6.436693 9.791812 1.081648 33 H 3.243237 2.151038 6.221026 12.376913 3.154337 34 H 3.283009 5.100297 1.945407 8.201287 4.443711 35 H 5.115242 6.161926 3.328660 10.978178 6.175557 36 H 6.975797 8.990018 3.357015 7.734249 8.275314 37 H 7.012385 9.211474 4.087383 5.644611 8.221361 38 H 8.197706 10.434171 5.852242 3.499968 9.251813 39 H 6.690174 8.789791 4.904820 3.503354 7.582555 40 H 5.184259 7.310482 2.536542 5.656703 6.300959 41 H 4.222869 4.650309 4.971249 10.776895 4.649866 42 H 7.146890 6.305594 8.320421 14.990086 7.164854 43 H 6.729653 6.114878 7.482667 14.763240 6.993601 44 H 3.279234 3.965160 4.103434 11.018985 4.132758 45 H 2.542099 4.198397 2.791300 9.263441 3.767950 46 H 5.696832 7.055264 3.016842 9.687957 6.746148 47 H 6.684297 7.987276 3.477742 10.576315 7.803321 48 H 6.130854 7.019356 4.199229 11.373485 7.049822 11 12 13 14 15 11 C 0.000000 12 C 2.537923 0.000000 13 C 3.428380 1.562839 0.000000 14 C 4.836505 2.558376 1.576007 0.000000 15 C 5.955317 3.943090 2.582598 1.543122 0.000000 16 C 5.495795 2.991155 2.542243 1.510915 2.492787 17 C 7.265742 4.826555 4.852552 3.934364 4.691922 18 C 6.740370 4.424695 4.306108 3.689210 4.368883 19 C 10.472936 9.017082 8.974428 8.951935 9.302496 20 C 7.465158 5.406672 5.320069 4.953978 5.503905 21 C 8.459419 6.459455 6.572971 6.171864 6.796494 22 C 9.345207 7.539882 7.640981 7.372360 7.916176 23 C 9.351185 7.726901 7.673419 7.572681 7.970219 24 C 8.461143 6.872711 6.634062 6.623018 6.906871 25 C 7.478297 5.671654 5.376262 5.258198 5.593657 26 C 3.362376 2.533886 1.531846 2.554018 3.017480 27 C 3.813233 3.609677 2.547230 3.641399 3.685317 28 C 4.475879 4.751565 3.823012 4.789103 4.675472 29 C 4.763582 5.112010 4.369426 5.147199 5.115039 30 C 4.404164 4.416883 3.863230 4.443545 4.654489 31 C 3.702791 3.126927 2.571591 3.145165 3.634285 32 H 3.139524 4.479838 5.251252 6.677475 7.697982 33 H 1.080555 2.872760 3.641049 4.914821 5.984119 34 H 4.454002 2.679236 1.936911 2.490792 3.096597 35 H 4.932907 2.747010 2.173991 1.092585 2.158233 36 H 8.179767 5.783719 5.910954 4.970009 5.689905 37 H 8.699453 6.617888 6.867858 6.339297 7.071654 38 H 10.181793 8.403096 8.603639 8.302806 8.892643 39 H 8.709751 7.322709 6.969725 7.096206 7.248930 40 H 6.928089 5.178454 4.656249 4.634592 4.826487 41 H 4.115616 3.855098 2.743233 3.884196 3.841223 42 H 5.594590 6.159915 5.452933 6.197094 6.076960 43 H 5.033510 5.093830 4.710242 5.116305 5.364306 44 H 2.722544 1.090477 2.194845 2.820592 4.241369 45 H 3.306206 1.090167 2.184097 2.746336 4.202085 46 H 6.153716 4.254781 2.808421 2.179265 1.092295 47 H 6.898365 4.731700 3.531675 2.177645 1.093108 48 H 5.941879 4.266329 2.850849 2.183232 1.092314 16 17 18 19 20 16 C 0.000000 17 C 2.445803 0.000000 18 C 2.240282 1.373214 0.000000 19 C 7.764809 6.629086 5.716352 0.000000 20 C 3.609930 2.541577 1.473619 4.242801 0.000000 21 C 4.740411 3.035598 2.509542 3.726975 1.406776 22 C 5.999135 4.416583 3.784281 2.458895 2.431416 23 C 6.349413 5.222025 4.284379 1.431978 2.810824 24 C 5.562009 4.957621 3.775801 2.459001 2.431489 25 C 4.175489 3.775025 2.495590 3.728012 1.405986 26 C 3.889866 6.287035 5.797196 10.345171 6.806587 27 C 4.900725 7.280892 6.598610 10.585386 7.417850 28 C 6.155484 8.573445 7.952012 11.924652 8.799344 29 C 6.608814 9.035414 8.600849 12.976308 9.599097 30 C 5.901541 8.262367 8.009534 12.791492 9.143286 31 C 4.558599 6.899753 6.654740 11.545062 7.811417 32 H 6.828829 8.031051 7.153641 9.033491 7.262338 33 H 5.771209 7.667583 7.279367 11.381201 8.152079 34 H 2.452922 4.217863 3.202236 7.137850 3.811702 35 H 2.123359 4.279923 4.347502 9.831798 5.719938 36 H 3.504075 1.079847 2.215796 6.623940 2.944711 37 H 4.847626 2.746365 2.734791 4.591193 2.165615 38 H 6.885901 5.077583 4.656601 2.681338 3.413659 39 H 6.201748 5.896194 4.644326 2.681806 3.413773 40 H 3.797660 4.047886 2.697314 4.600053 2.155206 41 H 4.922017 7.183314 6.325983 9.828009 6.959217 42 H 7.672053 10.100837 9.676370 13.994520 10.668895 43 H 6.544411 8.820408 8.708544 13.683129 9.917215 44 H 3.393441 5.166682 5.035500 9.923667 6.159280 45 H 2.579211 3.969191 3.577946 8.171690 4.521463 46 H 2.783587 4.823723 4.219079 8.622136 5.119253 47 H 2.694648 4.490036 4.405416 9.464415 5.596064 48 H 3.447415 5.724613 5.426500 10.286015 6.554496 21 22 23 24 25 21 C 0.000000 22 C 1.387892 0.000000 23 C 2.418015 1.406212 0.000000 24 C 2.794917 2.431952 1.405198 0.000000 25 C 2.419631 2.795167 2.418236 1.389041 0.000000 26 C 8.087252 9.130483 9.083404 7.966983 6.753689 27 C 8.757674 9.668280 9.421885 8.192199 7.104158 28 C 10.142475 11.054203 10.784444 9.533266 8.468650 29 C 10.906001 11.917136 11.773683 10.577083 9.431349 30 C 10.384698 11.495209 11.514473 10.412506 9.178312 31 C 9.027440 10.160840 10.240463 9.190340 7.925191 32 H 8.053208 8.510462 8.236186 7.457202 6.939804 33 H 9.170219 10.141445 10.208587 9.305056 8.242159 34 H 5.148748 6.042439 5.884589 4.758248 3.565325 35 H 6.826817 8.098952 8.429391 7.567194 6.189259 36 H 2.936071 4.260499 5.288867 5.300525 4.301410 37 H 1.084490 2.134478 3.394923 3.879187 3.407803 38 H 2.148740 1.084281 2.161930 3.414388 3.879426 39 H 3.879313 3.414613 2.161015 1.084400 2.149899 40 H 3.401567 3.878531 3.399763 2.143670 1.083382 41 H 8.316581 9.112927 8.735190 7.453540 6.466687 42 H 11.982754 12.983273 12.811323 11.594274 10.470013 43 H 11.112240 12.274944 12.377433 11.321479 10.054603 44 H 7.133551 8.293308 8.603452 7.817708 6.578224 45 H 5.473695 6.572413 6.863894 6.132897 4.941209 46 H 6.477466 7.468826 7.352911 6.194154 4.961137 47 H 6.793374 7.954191 8.116854 7.152289 5.837144 48 H 7.861658 8.969237 8.975659 7.861748 6.575786 26 27 28 29 30 26 C 0.000000 27 C 1.399619 0.000000 28 C 2.414733 1.389017 0.000000 29 C 2.837639 2.436897 1.388639 0.000000 30 C 2.453055 2.794155 2.386227 1.394596 0.000000 31 C 1.399360 2.384196 2.725318 2.400499 1.388102 32 H 5.655798 5.654916 6.473400 7.227726 7.228968 33 H 3.230292 3.783558 4.199904 4.177553 3.671629 34 H 3.211438 3.629045 5.016532 5.903018 5.658530 35 H 2.779126 4.058849 5.017210 5.078039 4.123707 36 H 7.340452 8.356376 9.643625 10.074894 9.257311 37 H 8.393601 9.204321 10.575670 11.226031 10.580878 38 H 10.109954 10.693497 12.081678 12.915127 12.446884 39 H 8.184595 8.225534 9.513580 10.649727 10.626676 40 H 5.931572 6.165401 7.507783 8.519901 8.359151 41 H 2.152478 1.081689 2.147724 3.409299 3.875687 42 H 3.921203 3.412767 2.151343 1.083773 2.167775 43 H 3.419225 3.877616 3.384315 2.167760 1.084031 44 H 2.761508 4.018514 4.960156 5.019282 4.078701 45 H 3.476391 4.509458 5.736546 6.162863 5.454525 46 H 3.341146 3.672372 4.749786 5.454920 5.237090 47 H 4.027606 4.748457 5.659207 5.981167 5.425513 48 H 2.688971 3.217727 3.950996 4.257010 3.865191 31 32 33 34 35 31 C 0.000000 32 H 6.490608 0.000000 33 H 3.156855 4.169167 0.000000 34 H 4.453810 5.074139 5.034595 0.000000 35 H 2.851844 7.155319 4.804646 3.492564 0.000000 36 H 7.897075 8.836894 8.584189 5.259540 5.223190 37 H 9.201096 8.512529 9.342478 5.680591 6.842033 38 H 11.096573 9.271472 10.979621 7.066971 8.967112 39 H 9.480806 7.500881 9.582033 5.037919 8.102722 40 H 7.164812 6.560054 7.657718 2.773829 5.648574 41 H 3.373707 5.330721 4.347666 3.193388 4.540545 42 H 3.394576 8.007480 4.942445 6.956555 6.084434 43 H 2.138686 8.010275 4.151898 6.578478 4.594383 44 H 2.828583 5.171833 2.678354 3.657223 2.564310 45 H 4.122835 4.620982 3.790265 2.568327 3.034894 46 H 4.262802 7.490924 6.336452 2.680393 3.067265 47 H 4.447987 8.653611 6.892367 3.903267 2.516637 48 H 3.082821 7.943347 5.815646 3.772828 2.477966 36 37 38 39 40 36 H 0.000000 37 H 2.312755 0.000000 38 H 4.717978 2.457504 0.000000 39 H 6.314465 4.963556 4.310547 0.000000 40 H 4.775308 4.305298 4.962798 2.472125 0.000000 41 H 8.259898 8.873407 10.160004 7.384766 5.482325 42 H 11.136312 12.308416 13.986626 11.626030 9.538508 43 H 9.766284 11.225448 13.195313 11.588119 9.277517 44 H 6.057245 7.151013 9.103049 8.327098 6.131665 45 H 4.874492 5.584571 7.394024 6.695054 4.620601 46 H 5.833631 6.909832 8.491840 6.420716 4.087100 47 H 5.379528 6.974905 8.879940 7.573069 5.187297 48 H 6.718823 8.138045 9.955999 8.128389 5.743443 41 42 43 44 45 41 H 0.000000 42 H 4.293512 0.000000 43 H 4.959268 2.527165 0.000000 44 H 4.506442 6.019740 4.553599 0.000000 45 H 4.590382 7.221870 6.103267 1.771252 0.000000 46 H 3.518399 6.407416 6.069166 4.786836 4.437317 47 H 4.920318 6.893286 6.002531 4.920028 4.845391 48 H 3.583548 5.151459 4.557336 4.433132 4.761405 46 47 48 46 H 0.000000 47 H 1.774767 0.000000 48 H 1.774663 1.770212 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): 0.2268625 0.0712767 0.0648181 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 3103.1779059515 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.006687 0.002917 -0.003845 Rot= 1.000000 -0.000096 -0.000030 0.000141 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3677. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3667 3639. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3677. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3667 3639. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44405747 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000120825 0.000197441 0.000125677 2 9 -0.000063743 0.000032546 -0.000014468 3 9 -0.000153929 0.000054227 0.000097171 4 8 -0.000155078 -0.000048036 -0.000001656 5 7 -0.000090823 -0.000258727 -0.000046752 6 7 0.000027052 0.000111912 -0.000114210 7 7 -0.000134038 -0.000113775 0.000019065 8 7 0.000156155 0.000044289 0.000006264 9 7 0.000115952 0.000087451 -0.000002118 10 6 0.000228284 -0.000001731 0.000119448 11 6 0.000027936 0.000233365 -0.000042503 12 6 0.000024085 0.000211247 0.000076473 13 6 0.000200618 -0.000051437 0.000208875 14 6 -0.000109079 -0.000132004 -0.000011510 15 6 0.000020752 0.000004326 -0.000052031 16 6 -0.000126130 -0.000111426 -0.000103280 17 6 -0.000079746 -0.000215996 0.000078521 18 6 -0.000076497 0.000179717 -0.000018050 19 6 -0.000262117 -0.000162582 -0.000023179 20 6 -0.000047104 0.000035930 0.000052404 21 6 -0.000022594 -0.000033220 0.000128147 22 6 -0.000128914 0.000075132 0.000061031 23 6 0.000146164 0.000060444 -0.000057339 24 6 0.000004138 0.000032830 -0.000100231 25 6 0.000164968 -0.000074859 -0.000058928 26 6 0.000147074 0.000027185 0.000039923 27 6 -0.000065545 0.000003345 0.000041370 28 6 0.000237738 -0.000107180 -0.000168486 29 6 -0.000120032 0.000073661 0.000074757 30 6 -0.000013903 0.000025001 -0.000041137 31 6 0.000047514 -0.000072455 -0.000114834 32 1 -0.000011524 -0.000007080 -0.000000503 33 1 0.000014770 -0.000056119 0.000020539 34 1 -0.000092932 0.000122204 -0.000191393 35 1 0.000029680 -0.000100635 0.000015088 36 1 0.000008296 -0.000026666 -0.000024145 37 1 0.000040171 -0.000030832 0.000007817 38 1 -0.000025681 0.000016916 -0.000013269 39 1 -0.000000424 0.000002302 -0.000027696 40 1 0.000006139 -0.000016397 0.000033403 41 1 -0.000007297 -0.000003085 0.000015706 42 1 0.000007392 -0.000012617 0.000015992 43 1 0.000023732 -0.000015177 0.000013190 44 1 0.000013322 -0.000108832 0.000050737 45 1 -0.000045941 0.000042191 -0.000054414 46 1 -0.000039720 0.000039477 0.000009091 47 1 0.000056951 0.000057531 -0.000020506 48 1 0.000003083 -0.000009805 -0.000008047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262117 RMS 0.000093646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000281853 RMS 0.000058611 Search for a local minimum. Step number 7 out of a maximum of 270 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= -1.52D-05 DEPred=-1.74D-05 R= 8.74D-01 TightC=F SS= 1.41D+00 RLast= 4.38D-02 DXNew= 7.1352D-01 1.3144D-01 Trust test= 8.74D-01 RLast= 4.38D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00478 0.00684 0.00874 Eigenvalues --- 0.00987 0.01106 0.01174 0.01495 0.01535 Eigenvalues --- 0.01635 0.01716 0.01737 0.01745 0.01895 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02121 0.02129 0.02129 0.02155 0.02161 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02298 0.02392 0.02415 Eigenvalues --- 0.02467 0.02842 0.02956 0.04338 0.04437 Eigenvalues --- 0.05051 0.05380 0.05481 0.05562 0.05760 Eigenvalues --- 0.05888 0.06841 0.07907 0.09660 0.12732 Eigenvalues --- 0.15727 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16011 0.16044 0.16542 0.17875 Eigenvalues --- 0.18310 0.19049 0.20429 0.21971 0.22148 Eigenvalues --- 0.22350 0.22784 0.22837 0.23469 0.23697 Eigenvalues --- 0.23764 0.24012 0.24525 0.24861 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25131 0.25325 Eigenvalues --- 0.26617 0.26850 0.28232 0.28689 0.29016 Eigenvalues --- 0.29654 0.31503 0.32258 0.34293 0.34351 Eigenvalues --- 0.34504 0.34640 0.34853 0.34884 0.35211 Eigenvalues --- 0.35264 0.35358 0.35388 0.35438 0.35466 Eigenvalues --- 0.35554 0.35690 0.35811 0.35822 0.35949 Eigenvalues --- 0.36932 0.37806 0.40581 0.41134 0.41863 Eigenvalues --- 0.42407 0.42622 0.43179 0.44761 0.45355 Eigenvalues --- 0.45895 0.46079 0.46215 0.46396 0.46533 Eigenvalues --- 0.47206 0.47518 0.47940 0.49227 0.50544 Eigenvalues --- 0.51418 0.52637 0.52856 0.54052 0.58372 Eigenvalues --- 0.61797 0.63691 1.25309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.21920809D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86199 0.14289 -0.00758 -0.01521 0.01792 Iteration 1 RMS(Cart)= 0.00357141 RMS(Int)= 0.00000579 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31201 0.00003 -0.00004 0.00012 0.00008 3.31209 R2 3.26282 0.00000 -0.00009 0.00034 0.00025 3.26307 R3 2.57713 0.00005 -0.00008 0.00039 0.00031 2.57743 R4 2.55762 -0.00019 0.00019 -0.00091 -0.00072 2.55690 R5 2.67284 -0.00028 0.00019 -0.00114 -0.00095 2.67189 R6 1.84964 -0.00021 -0.00006 0.00000 -0.00005 1.84959 R7 2.57361 0.00006 -0.00002 0.00011 0.00008 2.57370 R8 2.55213 0.00008 -0.00008 0.00044 0.00036 2.55249 R9 2.74905 -0.00001 0.00023 -0.00083 -0.00060 2.74845 R10 2.50400 0.00000 0.00001 -0.00001 0.00000 2.50399 R11 2.57683 0.00003 0.00004 -0.00013 -0.00009 2.57674 R12 2.50589 -0.00002 0.00012 -0.00050 -0.00038 2.50551 R13 2.46809 0.00005 0.00003 -0.00003 0.00001 2.46810 R14 2.61986 0.00005 0.00003 -0.00007 -0.00003 2.61983 R15 2.20018 0.00004 0.00004 -0.00015 -0.00010 2.20008 R16 2.04402 -0.00001 -0.00003 0.00009 0.00005 2.04407 R17 2.04195 -0.00004 -0.00007 0.00016 0.00009 2.04205 R18 2.95334 0.00006 0.00006 -0.00006 0.00001 2.95334 R19 2.06070 -0.00009 -0.00009 0.00016 0.00007 2.06077 R20 2.06012 -0.00006 -0.00008 0.00018 0.00010 2.06022 R21 2.97822 0.00007 0.00000 0.00025 0.00024 2.97847 R22 2.89477 0.00004 0.00002 0.00001 0.00003 2.89480 R23 2.91608 -0.00002 -0.00002 0.00001 -0.00001 2.91607 R24 2.85522 0.00005 0.00000 0.00011 0.00011 2.85533 R25 2.06469 -0.00009 -0.00007 0.00011 0.00004 2.06472 R26 2.06414 -0.00005 -0.00003 0.00003 0.00000 2.06414 R27 2.06568 -0.00008 -0.00008 0.00015 0.00007 2.06574 R28 2.06417 0.00001 -0.00006 0.00025 0.00018 2.06436 R29 2.59500 -0.00003 0.00000 -0.00003 -0.00003 2.59497 R30 2.04062 -0.00002 -0.00003 0.00009 0.00005 2.04067 R31 2.78474 0.00000 0.00000 0.00000 0.00000 2.78474 R32 2.70605 -0.00008 -0.00007 0.00013 0.00006 2.70610 R33 2.65842 0.00007 0.00005 -0.00009 -0.00004 2.65838 R34 2.65693 0.00014 0.00006 -0.00001 0.00005 2.65697 R35 2.62273 -0.00013 -0.00001 -0.00015 -0.00015 2.62258 R36 2.04939 -0.00004 -0.00006 0.00016 0.00010 2.04949 R37 2.65736 0.00012 0.00004 0.00003 0.00007 2.65742 R38 2.04899 -0.00001 -0.00005 0.00015 0.00011 2.04910 R39 2.65544 0.00006 0.00004 -0.00006 -0.00002 2.65542 R40 2.62491 -0.00012 -0.00001 -0.00012 -0.00013 2.62478 R41 2.04922 0.00001 -0.00004 0.00016 0.00012 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64490 -0.00004 0.00000 -0.00009 -0.00008 2.64481 R44 2.64441 0.00007 0.00002 0.00005 0.00008 2.64449 R45 2.62486 0.00004 -0.00004 0.00019 0.00016 2.62502 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62415 0.00005 -0.00002 0.00012 0.00011 2.62426 R48 2.63540 -0.00008 -0.00002 -0.00003 -0.00005 2.63535 R49 2.04803 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62313 -0.00003 0.00002 -0.00011 -0.00009 2.62304 R51 2.04852 -0.00003 -0.00004 0.00010 0.00006 2.04858 A1 1.55907 0.00008 0.00000 0.00021 0.00020 1.55927 A2 1.86129 -0.00024 -0.00006 -0.00078 -0.00084 1.86045 A3 1.90966 -0.00009 0.00009 -0.00050 -0.00041 1.90925 A4 2.11261 0.00007 -0.00005 0.00040 0.00035 2.11296 A5 2.26070 0.00002 -0.00004 0.00013 0.00008 2.26079 A6 1.78717 0.00013 -0.00011 0.00065 0.00054 1.78771 A7 1.78618 0.00012 -0.00014 0.00071 0.00057 1.78675 A8 1.96506 -0.00004 -0.00005 0.00011 0.00006 1.96512 A9 2.01114 -0.00014 0.00014 -0.00075 -0.00062 2.01052 A10 2.12172 0.00006 -0.00009 0.00040 0.00031 2.12204 A11 2.15029 0.00008 -0.00005 0.00035 0.00030 2.15059 A12 1.93062 -0.00002 0.00002 -0.00011 -0.00009 1.93054 A13 2.14626 -0.00002 -0.00001 -0.00001 -0.00002 2.14623 A14 2.20624 0.00005 -0.00001 0.00013 0.00012 2.20636 A15 1.97752 -0.00010 0.00009 -0.00041 -0.00033 1.97719 A16 1.89244 0.00008 0.00007 0.00020 0.00027 1.89271 A17 1.85733 0.00004 -0.00011 0.00049 0.00038 1.85771 A18 1.92610 0.00001 0.00016 -0.00049 -0.00033 1.92577 A19 1.91173 0.00002 -0.00017 0.00042 0.00025 1.91197 A20 1.89604 -0.00004 -0.00005 -0.00017 -0.00021 1.89582 A21 1.91567 0.00004 -0.00021 0.00079 0.00058 1.91625 A22 1.92418 -0.00010 0.00001 -0.00074 -0.00074 1.92344 A23 1.87066 -0.00003 0.00004 -0.00078 -0.00075 1.86991 A24 1.90568 0.00007 -0.00002 0.00077 0.00075 1.90643 A25 1.91852 -0.00001 0.00020 -0.00010 0.00009 1.91861 A26 1.92897 0.00003 0.00000 0.00004 0.00004 1.92901 A27 1.95094 -0.00010 0.00007 -0.00075 -0.00068 1.95026 A28 1.93499 -0.00008 -0.00010 -0.00001 -0.00011 1.93487 A29 1.88022 0.00009 0.00004 0.00029 0.00032 1.88055 A30 1.90962 0.00015 0.00007 0.00021 0.00028 1.90990 A31 1.89777 -0.00003 -0.00001 -0.00010 -0.00011 1.89766 A32 1.88871 -0.00002 -0.00007 0.00040 0.00033 1.88904 A33 1.92678 -0.00003 0.00008 -0.00044 -0.00036 1.92642 A34 1.92371 0.00000 -0.00008 0.00027 0.00019 1.92390 A35 1.93224 0.00003 -0.00001 0.00015 0.00014 1.93238 A36 1.89549 0.00002 -0.00001 0.00008 0.00007 1.89556 A37 1.89634 0.00000 0.00006 -0.00022 -0.00016 1.89618 A38 1.88834 -0.00001 -0.00004 0.00016 0.00011 1.88845 A39 1.98032 -0.00005 0.00003 -0.00022 -0.00019 1.98013 A40 2.13997 0.00012 -0.00001 0.00056 0.00055 2.14052 A41 2.16246 -0.00007 -0.00001 -0.00026 -0.00027 2.16220 A42 1.93165 -0.00009 0.00003 -0.00038 -0.00035 1.93130 A43 2.10344 0.00005 -0.00007 0.00046 0.00038 2.10383 A44 2.24783 0.00004 0.00005 -0.00003 0.00002 2.24785 A45 1.98861 0.00010 -0.00001 0.00027 0.00026 1.98886 A46 2.08821 -0.00006 0.00004 -0.00030 -0.00026 2.08795 A47 2.20630 -0.00004 -0.00004 0.00002 -0.00001 2.20628 A48 2.11518 0.00000 -0.00006 0.00021 0.00015 2.11533 A49 2.09655 -0.00005 0.00003 -0.00024 -0.00021 2.09634 A50 2.07145 0.00005 0.00003 0.00002 0.00006 2.07151 A51 2.11046 -0.00003 -0.00002 -0.00001 -0.00003 2.11043 A52 2.09785 0.00004 0.00005 -0.00003 0.00002 2.09787 A53 2.07474 -0.00001 -0.00003 0.00004 0.00001 2.07475 A54 2.09187 -0.00004 -0.00006 0.00014 0.00007 2.09194 A55 2.09836 -0.00002 -0.00005 0.00011 0.00006 2.09841 A56 2.09293 0.00005 0.00012 -0.00024 -0.00013 2.09280 A57 2.09569 -0.00006 -0.00005 0.00001 -0.00003 2.09565 A58 2.09707 -0.00002 -0.00008 0.00026 0.00017 2.09725 A59 2.09042 0.00008 0.00013 -0.00027 -0.00014 2.09028 A60 2.09202 -0.00004 -0.00010 0.00026 0.00016 2.09218 A61 2.09276 0.00005 0.00012 -0.00028 -0.00016 2.09260 A62 2.09840 0.00000 -0.00002 0.00002 0.00000 2.09840 A63 2.11012 -0.00002 0.00002 -0.00014 -0.00012 2.10999 A64 2.08351 0.00003 0.00005 -0.00009 -0.00004 2.08347 A65 2.08953 -0.00001 -0.00008 0.00024 0.00016 2.08969 A66 2.10490 -0.00008 -0.00004 -0.00016 -0.00020 2.10470 A67 2.13936 0.00011 0.00008 0.00009 0.00018 2.13953 A68 2.03886 -0.00003 -0.00004 0.00007 0.00003 2.03889 A69 2.09396 0.00002 -0.00001 0.00010 0.00009 2.09405 A70 2.09067 -0.00003 0.00005 -0.00030 -0.00025 2.09042 A71 2.09855 0.00001 -0.00004 0.00020 0.00016 2.09871 A72 2.06778 0.00003 -0.00008 0.00035 0.00028 2.06806 A73 2.07490 0.00002 0.00002 -0.00002 0.00000 2.07490 A74 2.14050 -0.00004 0.00006 -0.00034 -0.00028 2.14023 A75 2.06022 0.00004 -0.00004 0.00027 0.00022 2.06045 A76 2.10225 -0.00003 0.00009 -0.00046 -0.00036 2.10189 A77 2.12071 -0.00001 -0.00005 0.00019 0.00014 2.12085 A78 2.08098 -0.00001 0.00001 -0.00008 -0.00007 2.08090 A79 2.12032 0.00001 -0.00006 0.00024 0.00018 2.12050 A80 2.08189 0.00001 0.00005 -0.00016 -0.00011 2.08178 A81 2.08061 0.00005 0.00000 0.00018 0.00018 2.08079 A82 2.05073 -0.00008 -0.00002 -0.00016 -0.00018 2.05055 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.14001 0.00012 0.00001 0.00523 0.00524 3.14525 A85 3.14542 -0.00023 -0.00082 -0.00800 -0.00882 3.13661 D1 0.00366 -0.00012 -0.00077 -0.00359 -0.00437 -0.00071 D2 3.11476 -0.00006 -0.00049 -0.00047 -0.00097 3.11380 D3 0.00350 0.00013 0.00074 0.00374 0.00448 0.00798 D4 -3.11533 0.00005 0.00025 0.00181 0.00206 -3.11327 D5 1.27403 0.00004 0.00132 -0.00334 -0.00203 1.27201 D6 -0.82584 -0.00001 0.00148 -0.00434 -0.00286 -0.82870 D7 -2.92620 0.00003 0.00146 -0.00349 -0.00203 -2.92823 D8 0.00078 -0.00001 0.00005 -0.00054 -0.00049 0.00029 D9 3.12246 0.00001 -0.00006 0.00087 0.00082 3.12327 D10 -0.00151 0.00001 0.00000 0.00043 0.00043 -0.00108 D11 -3.13120 -0.00001 0.00031 -0.00123 -0.00093 -3.13213 D12 -3.12099 -0.00001 0.00012 -0.00114 -0.00102 -3.12201 D13 0.03251 -0.00003 0.00043 -0.00281 -0.00238 0.03013 D14 -1.54357 0.00001 0.00045 0.00029 0.00074 -1.54283 D15 2.59507 0.00002 0.00014 0.00105 0.00119 2.59625 D16 0.55829 0.00001 0.00021 0.00089 0.00111 0.55939 D17 1.57367 0.00003 0.00032 0.00202 0.00233 1.57600 D18 -0.57088 0.00004 0.00001 0.00277 0.00278 -0.56810 D19 -2.60766 0.00003 0.00008 0.00262 0.00270 -2.60496 D20 0.00018 0.00000 -0.00009 0.00050 0.00040 0.00059 D21 3.13415 0.00000 0.00002 0.00000 0.00002 3.13417 D22 -0.00105 0.00000 0.00010 -0.00026 -0.00016 -0.00121 D23 -3.13488 0.00001 -0.00002 0.00025 0.00023 -3.13465 D24 0.00150 -0.00001 -0.00006 -0.00011 -0.00017 0.00133 D25 3.13068 0.00001 -0.00037 0.00162 0.00125 3.13193 D26 -0.00979 0.00008 0.00059 0.00241 0.00300 -0.00679 D27 -3.12044 0.00002 0.00030 -0.00077 -0.00047 -3.12091 D28 0.01272 0.00002 0.00000 0.00057 0.00057 0.01329 D29 -3.14018 -0.00001 -0.00015 -0.00092 -0.00107 -3.14125 D30 0.93779 0.00001 -0.00080 0.00386 0.00306 0.94085 D31 3.04886 -0.00005 -0.00094 0.00392 0.00298 3.05184 D32 -1.11557 0.00003 -0.00083 0.00440 0.00356 -1.11201 D33 3.06362 0.00004 -0.00053 0.00347 0.00293 3.06655 D34 -1.10850 -0.00001 -0.00067 0.00353 0.00286 -1.10564 D35 1.01025 0.00006 -0.00057 0.00401 0.00344 1.01369 D36 -1.13291 0.00001 -0.00060 0.00322 0.00262 -1.13029 D37 0.97816 -0.00005 -0.00074 0.00328 0.00254 0.98070 D38 3.09691 0.00002 -0.00063 0.00376 0.00313 3.10004 D39 -1.06414 0.00000 -0.00074 0.00291 0.00217 -1.06197 D40 1.07160 0.00007 -0.00067 0.00264 0.00197 1.07357 D41 3.13518 0.00005 -0.00079 0.00329 0.00250 3.13767 D42 3.11317 -0.00003 -0.00047 0.00190 0.00143 3.11460 D43 -1.03427 0.00004 -0.00040 0.00164 0.00124 -1.03304 D44 1.02930 0.00002 -0.00052 0.00229 0.00176 1.03107 D45 1.00077 -0.00008 -0.00070 0.00151 0.00081 1.00158 D46 3.13652 -0.00002 -0.00063 0.00124 0.00061 3.13713 D47 -1.08310 -0.00004 -0.00075 0.00189 0.00114 -1.08195 D48 -0.00670 -0.00006 -0.00136 -0.00136 -0.00272 -0.00942 D49 -3.13520 -0.00008 -0.00174 -0.00174 -0.00347 -3.13868 D50 2.07442 -0.00003 -0.00149 -0.00092 -0.00241 2.07201 D51 -1.05408 -0.00006 -0.00186 -0.00130 -0.00316 -1.05725 D52 -2.10401 0.00007 -0.00139 0.00000 -0.00139 -2.10540 D53 1.05067 0.00004 -0.00176 -0.00038 -0.00215 1.04853 D54 1.00923 -0.00003 0.00015 0.00089 0.00104 1.01027 D55 3.10323 -0.00003 0.00014 0.00089 0.00103 3.10426 D56 -1.09136 -0.00003 0.00003 0.00135 0.00138 -1.08998 D57 -1.14096 0.00004 0.00018 0.00127 0.00145 -1.13951 D58 0.95304 0.00004 0.00017 0.00127 0.00144 0.95448 D59 3.04164 0.00004 0.00006 0.00173 0.00179 3.04343 D60 3.08271 0.00000 0.00023 0.00073 0.00096 3.08367 D61 -1.10647 0.00000 0.00022 0.00072 0.00094 -1.10553 D62 0.98213 0.00000 0.00011 0.00119 0.00130 0.98343 D63 2.36521 0.00001 0.00081 -0.00567 -0.00486 2.36035 D64 -0.81007 0.00008 0.00112 -0.00222 -0.00110 -0.81117 D65 -1.75837 -0.00007 0.00088 -0.00648 -0.00561 -1.76397 D66 1.34953 0.00000 0.00119 -0.00303 -0.00185 1.34769 D67 0.30680 -0.00004 0.00086 -0.00625 -0.00539 0.30141 D68 -2.86849 0.00003 0.00117 -0.00280 -0.00163 -2.87011 D69 -0.00970 -0.00011 -0.00059 -0.00327 -0.00385 -0.01355 D70 -3.13908 -0.00008 -0.00043 -0.00166 -0.00208 -3.14116 D71 3.10674 -0.00002 -0.00005 -0.00112 -0.00117 3.10556 D72 -0.02264 0.00001 0.00011 0.00049 0.00060 -0.02205 D73 2.87777 0.00003 -0.00002 0.00204 0.00203 2.87980 D74 -0.26546 0.00003 0.00001 0.00178 0.00179 -0.26367 D75 -0.27666 -0.00001 -0.00018 0.00035 0.00017 -0.27649 D76 2.86329 -0.00001 -0.00016 0.00010 -0.00006 2.86323 D77 3.13053 0.00000 0.00008 -0.00031 -0.00024 3.13030 D78 -0.02882 0.00000 0.00014 -0.00048 -0.00034 -0.02916 D79 -0.00944 0.00000 0.00005 -0.00006 0.00000 -0.00945 D80 3.11439 0.00001 0.00012 -0.00023 -0.00011 3.11428 D81 -3.13360 0.00000 -0.00007 0.00033 0.00026 -3.13334 D82 -0.00066 0.00000 -0.00016 0.00061 0.00045 -0.00022 D83 0.00640 0.00000 -0.00005 0.00008 0.00003 0.00643 D84 3.13933 0.00000 -0.00014 0.00036 0.00022 3.13955 D85 0.00618 -0.00001 -0.00001 -0.00018 -0.00020 0.00598 D86 3.13858 0.00000 0.00001 0.00003 0.00004 3.13862 D87 -3.11788 -0.00001 -0.00008 -0.00001 -0.00009 -3.11797 D88 0.01451 0.00000 -0.00005 0.00020 0.00014 0.01466 D89 3.13835 0.00002 -0.00004 0.00076 0.00072 3.13906 D90 0.00025 0.00001 -0.00003 0.00040 0.00037 0.00062 D91 0.00592 0.00001 -0.00006 0.00054 0.00048 0.00640 D92 -3.13218 0.00000 -0.00006 0.00019 0.00014 -3.13204 D93 -3.14134 -0.00002 0.00004 -0.00073 -0.00069 3.14115 D94 0.00366 -0.00001 0.00009 -0.00063 -0.00054 0.00312 D95 -0.00324 -0.00001 0.00003 -0.00038 -0.00035 -0.00359 D96 -3.14142 0.00000 0.00008 -0.00027 -0.00020 3.14157 D97 -0.00014 0.00000 0.00001 0.00014 0.00015 0.00000 D98 -3.13305 0.00001 0.00010 -0.00014 -0.00004 -3.13309 D99 3.13802 0.00000 -0.00004 0.00003 -0.00001 3.13802 D100 0.00512 0.00000 0.00005 -0.00024 -0.00019 0.00493 D101 -3.12958 -0.00001 -0.00009 -0.00035 -0.00044 -3.13002 D102 0.01268 -0.00001 0.00000 -0.00093 -0.00093 0.01175 D103 -0.00034 0.00002 0.00027 0.00001 0.00027 -0.00007 D104 -3.14127 0.00001 0.00036 -0.00057 -0.00022 -3.14149 D105 -0.00969 0.00001 0.00007 0.00018 0.00025 -0.00944 D106 3.13035 0.00000 0.00012 0.00014 0.00026 3.13061 D107 -3.13866 -0.00002 -0.00029 -0.00019 -0.00048 -3.13913 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00046 0.00092 D109 3.14092 -0.00001 -0.00011 0.00008 -0.00003 3.14089 D110 -0.00090 0.00000 -0.00014 0.00030 0.00016 -0.00073 D111 -0.00134 0.00000 -0.00020 0.00066 0.00046 -0.00088 D112 3.14003 0.00000 -0.00022 0.00088 0.00066 3.14068 D113 -3.14070 -0.00001 -0.00007 -0.00016 -0.00023 -3.14092 D114 0.00057 0.00000 0.00003 0.00001 0.00004 0.00061 D115 0.00112 -0.00001 -0.00004 -0.00038 -0.00042 0.00070 D116 -3.14079 0.00000 0.00005 -0.00021 -0.00016 -3.14095 D117 -0.00010 0.00001 0.00008 0.00016 0.00024 0.00013 D118 -3.14110 0.00001 0.00009 0.00025 0.00034 -3.14076 D119 -3.14137 0.00000 -0.00002 -0.00001 -0.00003 -3.14140 D120 0.00082 0.00000 -0.00001 0.00008 0.00007 0.00090 D121 3.13889 0.00001 0.00011 0.00011 0.00022 3.13911 D122 -0.00117 0.00001 0.00007 0.00014 0.00021 -0.00096 D123 -0.00329 0.00000 0.00010 0.00002 0.00012 -0.00317 D124 3.13984 0.00001 0.00006 0.00005 0.00011 3.13995 Item Value Threshold Converged? Maximum Force 0.000282 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.020283 0.000006 NO RMS Displacement 0.003573 0.000004 NO Predicted change in Energy=-4.357935D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979143 7.976548 6.707111 2 9 0 -1.993582 10.822600 2.784809 3 9 0 2.388761 9.342260 -0.082387 4 8 0 1.103634 8.427974 4.469441 5 7 0 1.120469 11.245079 5.078250 6 7 0 2.160517 10.972447 5.914227 7 7 0 2.667376 12.721891 4.559287 8 7 0 -0.490975 7.370014 6.504727 9 7 0 3.763297 4.170629 12.005601 10 6 0 3.056266 11.882867 5.561325 11 6 0 1.445662 12.287239 4.282894 12 6 0 -0.096648 10.449517 5.110390 13 6 0 -0.043040 9.200204 4.172936 14 6 0 -1.347253 8.339687 4.379681 15 6 0 -1.372306 7.107578 3.450974 16 6 0 -1.472223 7.888793 5.816386 17 6 0 -2.192342 7.264345 8.069223 18 6 0 -0.871030 7.015652 7.790013 19 6 0 2.975181 4.651324 11.296204 20 6 0 0.117817 6.414987 8.702670 21 6 0 -0.124698 6.329357 10.085717 22 6 0 0.804916 5.750465 10.938195 23 6 0 2.011402 5.246775 10.420295 24 6 0 2.268857 5.333468 9.041618 25 6 0 1.329581 5.911741 8.197460 26 6 0 0.079275 9.647773 2.713029 27 6 0 1.193705 9.285229 1.947904 28 6 0 1.298239 9.709605 0.629353 29 6 0 0.329802 10.493524 0.016100 30 6 0 -0.786580 10.862803 0.765865 31 6 0 -0.888616 10.438496 2.083531 32 1 0 4.019918 11.948044 6.048306 33 1 0 0.773266 12.692578 3.540404 34 1 0 0.929043 7.985274 5.324721 35 1 0 -2.205394 8.973772 4.144489 36 1 0 -2.743372 7.056187 8.974301 37 1 0 -1.039999 6.732592 10.505067 38 1 0 0.607689 5.692812 12.002885 39 1 0 3.198575 4.945752 8.639914 40 1 0 1.527019 5.970242 7.133808 41 1 0 1.971057 8.674488 2.387016 42 1 0 0.447415 10.804173 -1.015539 43 1 0 -1.576417 11.472965 0.342720 44 1 0 -0.935566 11.091252 4.839083 45 1 0 -0.226123 10.125296 6.143201 46 1 0 -0.492483 6.483587 3.623168 47 1 0 -2.267050 6.509031 3.641080 48 1 0 -1.383262 7.414093 2.402504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945279 0.000000 3 F 8.762239 5.442164 0.000000 4 O 4.677609 4.262038 4.817323 0.000000 5 N 5.490291 3.890459 5.644595 2.882189 0.000000 6 N 6.001681 5.203100 6.218439 3.111069 1.361942 7 N 7.682096 5.336722 5.748449 4.570677 2.200731 8 N 2.569012 5.293011 7.454710 2.793644 4.432575 9 N 9.381871 12.744150 13.219476 9.054970 10.247955 10 C 7.279994 5.859537 6.225089 4.115978 2.094624 11 C 6.636097 4.027136 5.349580 3.878880 1.350718 12 C 4.119935 3.024215 5.862440 2.436828 1.454416 13 C 4.066950 2.892003 4.903224 1.413901 2.520885 14 C 2.865635 3.020963 5.905337 2.454119 3.875429 15 C 3.733558 3.825068 5.623529 2.985130 5.097143 16 C 1.752683 4.250823 7.198284 2.956353 4.304829 17 C 1.726742 6.373830 9.578778 5.017562 5.980542 18 C 2.557370 6.387882 8.832555 4.113411 5.404422 19 C 8.220150 11.628289 12.321571 8.023121 9.250974 20 C 4.001486 7.675033 9.534324 4.790008 6.121399 21 C 4.719754 8.774121 10.898871 6.120093 7.126674 22 C 6.097263 10.001791 11.698836 7.007357 8.039235 23 C 6.793007 10.267929 11.279261 6.808578 8.081514 24 C 6.322761 9.351290 9.966557 5.642563 7.209316 25 C 5.004965 8.028495 9.024754 4.503399 6.182046 26 C 5.300905 2.383717 3.638875 2.371119 3.038049 27 C 6.463386 3.636306 2.356585 2.664798 3.693973 28 C 7.631423 4.089112 1.353054 4.052990 4.709774 29 C 7.877430 3.629346 2.361021 4.969664 5.178353 30 C 6.959612 2.352574 3.621377 4.818483 4.730712 31 C 5.639945 1.363920 4.078496 3.701869 3.695313 32 H 8.074259 6.933918 6.858292 4.836157 3.137192 33 H 6.808049 3.423914 5.192212 4.377111 2.140274 34 H 4.145479 4.800344 5.762725 0.978758 3.274709 35 H 2.856601 2.304726 6.253681 3.369445 4.134261 36 H 2.458212 7.284083 10.657791 6.080709 6.903282 37 H 4.442092 8.788621 11.430702 6.625577 7.381092 38 H 6.791616 10.865278 12.749294 8.029935 8.890511 39 H 7.147423 9.786628 9.801204 5.823013 7.528977 40 H 4.951044 7.406335 8.011652 3.649459 5.675783 41 H 6.607179 4.526697 2.591978 2.269291 3.817614 42 H 8.909326 4.516797 2.603226 6.013481 6.146679 43 H 7.395812 2.561406 4.521422 5.786577 5.454390 44 H 4.167387 2.326287 6.191202 3.374615 2.075607 45 H 3.537546 3.858618 6.797698 2.729584 2.049718 46 H 4.233570 4.667245 5.495881 2.654130 5.233610 47 H 3.472928 4.406229 6.600604 3.966111 5.997574 48 H 4.625239 3.483758 4.911279 3.388929 5.301390 6 7 8 9 10 6 N 0.000000 7 N 2.270093 0.000000 8 N 4.511832 6.511721 0.000000 9 N 9.270300 11.391782 7.654705 0.000000 10 C 1.325055 1.363553 5.817111 10.075078 0.000000 11 C 2.213807 1.325858 5.732906 11.440760 2.095698 12 C 2.452428 3.620390 3.403382 10.092944 3.492665 13 C 3.320935 4.460706 2.997915 10.056613 4.327818 14 C 4.646580 5.945857 2.487829 10.082331 5.774201 15 C 5.786681 7.004848 3.189204 10.401044 6.846111 16 C 4.766057 6.486557 1.306060 8.918620 6.043584 17 C 6.110762 8.106869 2.313756 7.780475 7.427530 18 C 5.325888 7.451112 1.386353 6.880575 6.639314 19 C 8.341820 10.517360 6.508745 1.164233 9.229877 20 C 5.720007 7.965231 2.472582 5.407034 6.957029 21 C 6.646940 8.899527 3.747081 4.843817 7.837737 22 C 7.372042 9.631199 4.894681 3.519553 8.460831 23 C 7.287675 9.521506 5.108983 2.596231 8.290902 24 C 6.449062 8.650949 4.266147 3.517206 7.458357 25 C 5.613765 7.836079 2.882070 4.843179 6.751666 26 C 4.041534 4.422345 4.459859 11.398377 4.687314 27 C 4.417369 4.560885 5.222148 11.572346 4.824279 28 C 5.501654 5.137391 6.572290 12.890919 5.669047 29 C 6.194254 5.574084 7.247915 13.982704 6.333514 30 C 5.933215 5.456745 6.724693 13.849846 6.229321 31 C 4.925094 4.897789 5.396358 12.624339 5.453748 32 H 2.104076 2.155317 6.443201 9.800173 1.081676 33 H 3.243201 2.150961 6.222154 12.378346 3.154654 34 H 3.284395 5.103256 1.946127 8.198700 4.446605 35 H 5.117408 6.161521 3.328963 10.976909 6.177001 36 H 6.982068 8.992705 3.357168 7.736404 8.281368 37 H 7.021075 9.217843 4.087843 5.646849 8.230754 38 H 8.207167 10.443056 5.852334 3.503556 9.263154 39 H 6.695370 8.797842 4.903962 3.499653 7.590884 40 H 5.187558 7.315281 2.535233 5.654548 6.306381 41 H 4.213992 4.645975 4.971800 10.770981 4.641941 42 H 7.140357 6.299568 8.320362 14.984961 7.157153 43 H 6.727324 6.111385 7.482160 14.760062 6.990252 44 H 3.279601 3.964651 4.101176 11.015140 4.133161 45 H 2.542862 4.198026 2.791493 9.259658 3.768516 46 H 5.695368 7.055314 3.014819 9.681251 6.745539 47 H 6.685255 7.986945 3.477960 10.573477 7.804047 48 H 6.128006 7.016559 4.198375 11.367788 7.046809 11 12 13 14 15 11 C 0.000000 12 C 2.537852 0.000000 13 C 3.429010 1.562843 0.000000 14 C 4.836622 2.559166 1.576136 0.000000 15 C 5.954992 3.943288 2.582104 1.543119 0.000000 16 C 5.496543 2.991312 2.542301 1.510974 2.493081 17 C 7.266418 4.826173 4.852639 3.934876 4.693107 18 C 6.742149 4.423966 4.305936 3.689203 4.368866 19 C 10.480131 9.017731 8.974571 8.951298 9.299541 20 C 7.468664 5.406283 5.319944 4.953699 5.502769 21 C 8.463754 6.459905 6.573386 6.172107 6.795731 22 C 9.350561 7.540372 7.641234 7.372245 7.914576 23 C 9.357130 7.727062 7.673320 7.572033 7.967654 24 C 8.466289 6.871981 6.633294 6.621726 6.903683 25 C 7.482264 5.670585 5.375395 5.256976 5.591006 26 C 3.361290 2.533985 1.531863 2.554173 3.017324 27 C 3.811525 3.608586 2.547063 3.641986 3.685892 28 C 4.473734 4.751092 3.823022 4.789600 4.675885 29 C 4.761101 5.112298 4.369321 5.147074 5.114701 30 C 4.402433 4.418338 3.863317 4.442987 4.653450 31 C 3.701878 3.128772 2.571766 3.144465 3.633026 32 H 3.139829 4.480110 5.251216 6.679152 7.697553 33 H 1.080605 2.872791 3.641858 4.914128 5.983620 34 H 4.456366 2.677773 1.935873 2.490026 3.094751 35 H 4.932386 2.749109 2.174364 1.092605 2.158165 36 H 8.180539 5.783567 5.911152 4.970619 5.691186 37 H 8.703336 6.618760 6.868692 6.340150 7.071864 38 H 10.187587 8.404095 8.604264 8.303071 8.891408 39 H 8.715145 7.321711 6.968667 7.094570 7.245105 40 H 6.931002 5.176332 4.654514 4.632593 4.823161 41 H 4.113680 3.852648 2.742712 3.885098 3.842563 42 H 5.591903 6.160260 5.452847 6.197010 6.076672 43 H 5.031995 5.095865 4.710334 5.115370 5.362789 44 H 2.722127 1.090512 2.194634 2.819867 4.241138 45 H 3.305995 1.090220 2.184321 2.748697 4.203385 46 H 6.154187 4.254070 2.807890 2.179002 1.092293 47 H 6.898104 4.732541 3.531501 2.177810 1.093144 48 H 5.940221 4.266359 2.849705 2.183404 1.092411 16 17 18 19 20 16 C 0.000000 17 C 2.446177 0.000000 18 C 2.240315 1.373198 0.000000 19 C 7.764600 6.629071 5.716359 0.000000 20 C 3.609843 2.541555 1.473621 4.242812 0.000000 21 C 4.740764 3.035721 2.509635 3.726972 1.406756 22 C 5.999227 4.416604 3.784249 2.458929 2.431309 23 C 6.349164 5.222030 4.284358 1.432008 2.810804 24 C 5.561249 4.957433 3.775599 2.459140 2.431366 25 C 4.174728 3.774907 2.495460 3.728118 1.406010 26 C 3.889985 6.287272 5.797146 10.345128 6.806481 27 C 4.901261 7.281472 6.598814 10.584775 7.417728 28 C 6.155984 8.574096 7.952243 11.923928 8.799225 29 C 6.608725 9.035574 8.600658 12.975750 9.598745 30 C 5.901068 8.262209 8.009142 12.791457 9.142969 31 C 4.558048 6.899526 6.654331 11.545287 7.811181 32 H 6.833368 8.038241 7.161243 9.048427 7.272328 33 H 5.770500 7.666208 7.279449 11.386950 8.153941 34 H 2.452982 4.218421 3.202826 7.138664 3.812405 35 H 2.123666 4.280870 4.347943 9.832037 5.720289 36 H 3.504494 1.079875 2.215817 6.623929 2.944711 37 H 4.848438 2.746633 2.734994 4.591214 2.165651 38 H 6.886301 5.077755 4.656695 2.681252 3.413639 39 H 6.200819 5.896062 4.644190 2.681878 3.413745 40 H 3.796300 4.047636 2.697059 4.600246 2.155221 41 H 4.922811 7.184001 6.326260 9.826889 6.958974 42 H 7.672005 10.101070 9.676205 13.993791 10.668514 43 H 6.543559 8.819903 8.707892 13.683225 9.916771 44 H 3.390998 5.163188 5.032164 9.922753 6.156653 45 H 2.580993 3.969965 3.577399 8.171057 4.520573 46 H 2.782930 4.823537 4.217699 8.617271 5.116494 47 H 2.695820 4.492720 4.406720 9.462187 5.596082 48 H 3.447876 5.726146 5.426453 10.282355 6.553133 21 22 23 24 25 21 C 0.000000 22 C 1.387810 0.000000 23 C 2.418026 1.406248 0.000000 24 C 2.794824 2.431874 1.405186 0.000000 25 C 2.419678 2.795158 2.418275 1.388972 0.000000 26 C 8.087645 9.130657 9.083163 7.966087 6.752791 27 C 8.757817 9.668042 9.421208 8.191041 7.103227 28 C 10.142664 11.053976 10.783692 9.531993 8.467645 29 C 10.906146 11.916983 11.772996 10.575731 9.430108 30 C 10.385078 11.495440 11.514187 10.411404 9.177132 31 C 9.027933 10.161238 10.240397 9.189447 7.924143 32 H 8.065244 8.523921 8.249571 7.468517 6.949369 33 H 9.172678 10.145010 10.213024 9.308956 8.244841 34 H 5.149710 6.043250 5.885216 4.758415 3.565474 35 H 6.827914 8.099760 8.429568 7.566546 6.188591 36 H 2.936150 4.260531 5.288926 5.300446 4.301416 37 H 1.084541 2.134452 3.394980 3.879144 3.407896 38 H 2.148748 1.084338 2.161932 3.414339 3.879474 39 H 3.879284 3.414566 2.160960 1.084465 2.149893 40 H 3.401603 3.878543 3.399858 2.143722 1.083403 41 H 8.316358 9.112214 8.734095 7.452170 6.465719 42 H 11.982870 12.983047 12.810505 11.592786 10.468690 43 H 11.112613 12.275253 12.377213 11.320353 10.053307 44 H 7.131642 8.291709 8.601887 7.815479 6.575479 45 H 5.473835 6.572226 6.862946 6.130854 4.939053 46 H 6.474843 7.465274 7.348475 6.189295 4.956922 47 H 6.793769 7.953633 8.115184 7.149980 5.835504 48 H 7.860814 8.967374 8.972513 7.857787 6.572526 26 27 28 29 30 26 C 0.000000 27 C 1.399575 0.000000 28 C 2.414830 1.389100 0.000000 29 C 2.837514 2.436836 1.388696 0.000000 30 C 2.453049 2.794188 2.386414 1.394570 0.000000 31 C 1.399402 2.384215 2.725482 2.400383 1.388052 32 H 5.651901 5.647243 6.463993 7.219424 7.223874 33 H 3.230636 3.784554 4.200946 4.177705 3.671412 34 H 3.210442 3.628060 5.015586 5.901852 5.657446 35 H 2.779041 4.059048 5.017278 5.077447 4.122690 36 H 7.340789 8.357001 9.644346 10.075170 9.257310 37 H 8.394457 9.204913 10.576375 11.226727 10.581820 38 H 10.110508 10.693527 12.081752 12.915381 12.447627 39 H 8.183336 8.223963 9.511817 10.647901 10.625140 40 H 5.929880 6.163914 7.506205 8.517932 8.357068 41 H 2.152303 1.081712 2.147914 3.409377 3.875747 42 H 3.921098 3.412644 2.151197 1.083797 2.167852 43 H 3.419212 3.877677 3.384559 2.167869 1.084062 44 H 2.762904 4.019257 4.961921 5.021912 4.082339 45 H 3.476690 4.508008 5.735765 6.163279 5.456534 46 H 3.341756 3.674090 4.751505 5.455885 5.237194 47 H 4.027185 4.748784 5.659104 5.979992 5.423465 48 H 2.687893 3.216920 3.950175 4.255868 3.863705 31 32 33 34 35 31 C 0.000000 32 H 6.487826 0.000000 33 H 3.156773 4.169491 0.000000 34 H 4.452808 5.077463 5.036542 0.000000 35 H 2.850767 7.157187 4.802797 3.492101 0.000000 36 H 7.897016 8.844987 8.582709 5.260159 5.224332 37 H 9.202115 8.524460 9.344297 5.681754 6.843828 38 H 11.097480 9.285916 10.983521 7.067994 8.968418 39 H 9.479532 7.511532 9.586471 5.037855 8.101646 40 H 7.162813 6.567113 7.659667 2.773216 5.646958 41 H 3.373657 5.321564 4.348569 3.192321 4.541038 42 H 3.394545 7.998071 4.942558 6.955361 6.083885 43 H 2.138602 8.006147 4.151344 6.577358 4.592933 44 H 2.832201 5.172344 2.677857 3.655093 2.564888 45 H 4.125277 4.621718 3.790021 2.565933 3.039469 46 H 4.262477 7.490216 6.337234 2.677887 3.067060 47 H 4.445980 8.654684 6.891292 3.902429 2.516380 48 H 3.081142 7.939958 5.814451 3.769927 2.478510 36 37 38 39 40 36 H 0.000000 37 H 2.312884 0.000000 38 H 4.718126 2.457535 0.000000 39 H 6.314465 4.963577 4.310495 0.000000 40 H 4.775242 4.305363 4.962868 2.472252 0.000000 41 H 8.260573 8.873566 10.159434 7.383021 5.481071 42 H 11.136671 12.309125 13.986818 11.624016 9.536472 43 H 9.765957 11.226406 13.196210 11.586565 9.275244 44 H 6.053920 7.149280 9.101915 8.324939 6.128200 45 H 4.875562 5.585581 7.394462 6.692519 4.617282 46 H 5.833438 6.908134 8.488543 6.415340 4.082463 47 H 5.382333 6.976385 8.879760 7.570022 5.185017 48 H 6.720604 8.138415 9.954598 8.123498 5.739310 41 42 43 44 45 41 H 0.000000 42 H 4.293533 0.000000 43 H 4.959354 2.527458 0.000000 44 H 4.505756 6.022595 4.557815 0.000000 45 H 4.587087 7.222332 6.106151 1.771187 0.000000 46 H 3.520958 6.408469 6.068784 4.785953 4.436615 47 H 4.921730 6.892073 5.999732 4.919838 4.848027 48 H 3.583335 5.150441 4.555706 4.433830 4.762605 46 47 48 46 H 0.000000 47 H 1.774840 0.000000 48 H 1.774641 1.770392 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): 0.2268617 0.0712700 0.0648188 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 3103.2407997709 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.005358 0.000790 0.000060 Rot= 1.000000 0.000002 -0.000068 0.000121 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 2762 2745. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1340 714. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44405783 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018358 -0.000169606 -0.000014492 2 9 0.000075919 0.000016550 -0.000005963 3 9 0.000064511 -0.000025054 -0.000022728 4 8 0.000073254 -0.000133167 0.000313163 5 7 0.000221382 0.000083744 0.000001036 6 7 0.000010718 -0.000082466 0.000011242 7 7 0.000068180 0.000094317 -0.000083220 8 7 0.000123640 -0.000061377 -0.000036498 9 7 -0.000063205 -0.000223523 0.000194447 10 6 -0.000052333 -0.000027492 0.000062309 11 6 -0.000069097 0.000049863 -0.000054188 12 6 -0.000121226 0.000045219 0.000026681 13 6 0.000004909 -0.000011203 -0.000026330 14 6 -0.000184600 -0.000038708 -0.000030782 15 6 0.000019477 -0.000038941 -0.000043194 16 6 -0.000047708 0.000232358 0.000035178 17 6 0.000015534 0.000133652 0.000080160 18 6 -0.000071646 -0.000054722 -0.000054307 19 6 0.000177150 0.000401396 -0.000381212 20 6 -0.000055603 -0.000007151 0.000004113 21 6 -0.000084968 0.000055473 0.000116850 22 6 -0.000085809 -0.000005379 0.000115513 23 6 -0.000170827 -0.000120958 0.000118338 24 6 0.000153277 -0.000077578 -0.000106116 25 6 0.000136376 -0.000012839 -0.000032794 26 6 -0.000042208 0.000069845 -0.000004601 27 6 0.000005281 0.000032707 -0.000002323 28 6 -0.000030365 0.000009318 0.000028855 29 6 -0.000075159 0.000037885 0.000014629 30 6 -0.000026410 0.000038727 -0.000056515 31 6 -0.000013842 -0.000048922 -0.000028106 32 1 -0.000041215 -0.000017588 -0.000016978 33 1 0.000025061 -0.000035859 0.000071858 34 1 0.000015472 0.000029233 -0.000180430 35 1 0.000050105 -0.000111643 0.000064296 36 1 0.000014479 0.000035220 -0.000037587 37 1 0.000067755 -0.000042731 -0.000011641 38 1 -0.000033682 0.000013630 -0.000052722 39 1 -0.000041307 0.000006826 -0.000020407 40 1 0.000009185 -0.000029382 0.000058035 41 1 -0.000021311 -0.000012303 -0.000027247 42 1 -0.000014785 -0.000004740 0.000026375 43 1 0.000049796 -0.000024832 0.000007536 44 1 0.000027048 -0.000079196 0.000027375 45 1 -0.000040436 0.000027151 -0.000085274 46 1 -0.000057726 0.000020089 -0.000011134 47 1 0.000072223 0.000077832 -0.000017029 48 1 -0.000016905 -0.000013674 0.000065827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401396 RMS 0.000090592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000351248 RMS 0.000054137 Search for a local minimum. Step number 8 out of a maximum of 270 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= -3.67D-07 DEPred=-4.36D-06 R= 8.41D-02 Trust test= 8.41D-02 RLast= 2.26D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00244 0.00393 0.00676 0.00887 Eigenvalues --- 0.00941 0.01087 0.01144 0.01503 0.01509 Eigenvalues --- 0.01646 0.01723 0.01738 0.01885 0.02004 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02129 0.02129 0.02147 0.02152 0.02161 Eigenvalues --- 0.02164 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02299 0.02385 0.02440 Eigenvalues --- 0.02505 0.02926 0.04297 0.04443 0.04590 Eigenvalues --- 0.05035 0.05399 0.05522 0.05570 0.05879 Eigenvalues --- 0.06359 0.07034 0.07885 0.09646 0.12723 Eigenvalues --- 0.15648 0.15969 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16009 0.16019 0.16075 0.16504 0.17842 Eigenvalues --- 0.18387 0.19071 0.20525 0.21961 0.22049 Eigenvalues --- 0.22347 0.22719 0.22918 0.23346 0.23676 Eigenvalues --- 0.23825 0.24260 0.24567 0.24806 0.24995 Eigenvalues --- 0.24999 0.25005 0.25047 0.25131 0.25559 Eigenvalues --- 0.26582 0.26662 0.28240 0.28676 0.29014 Eigenvalues --- 0.29684 0.31770 0.32157 0.34249 0.34350 Eigenvalues --- 0.34502 0.34640 0.34789 0.34981 0.35079 Eigenvalues --- 0.35354 0.35375 0.35392 0.35451 0.35464 Eigenvalues --- 0.35611 0.35654 0.35791 0.35927 0.36168 Eigenvalues --- 0.36433 0.38100 0.40685 0.41142 0.41863 Eigenvalues --- 0.42321 0.42468 0.43415 0.44767 0.45397 Eigenvalues --- 0.45832 0.46081 0.46249 0.46399 0.46537 Eigenvalues --- 0.47241 0.47524 0.47938 0.49150 0.50624 Eigenvalues --- 0.51185 0.52675 0.53080 0.53979 0.58303 Eigenvalues --- 0.61494 0.63758 1.25587 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.91172481D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51139 0.46261 0.03369 -0.00277 -0.00492 Iteration 1 RMS(Cart)= 0.00186442 RMS(Int)= 0.00000540 Iteration 2 RMS(Cart)= 0.00000608 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31209 -0.00001 -0.00006 -0.00014 -0.00020 3.31189 R2 3.26307 -0.00005 -0.00013 0.00010 -0.00003 3.26304 R3 2.57743 -0.00006 -0.00016 0.00016 -0.00001 2.57743 R4 2.55690 0.00007 0.00039 -0.00038 0.00001 2.55691 R5 2.67189 0.00016 0.00050 -0.00049 0.00001 2.67190 R6 1.84959 -0.00017 0.00003 -0.00012 -0.00009 1.84949 R7 2.57370 -0.00004 -0.00006 -0.00001 -0.00007 2.57363 R8 2.55249 0.00002 -0.00018 0.00024 0.00005 2.55254 R9 2.74845 0.00016 0.00033 -0.00017 0.00016 2.74861 R10 2.50399 -0.00001 0.00000 0.00001 0.00002 2.50401 R11 2.57674 0.00009 0.00005 -0.00001 0.00004 2.57678 R12 2.50551 0.00003 0.00020 -0.00021 -0.00001 2.50550 R13 2.46810 0.00008 0.00000 0.00013 0.00014 2.46823 R14 2.61983 0.00003 0.00002 -0.00001 0.00001 2.61984 R15 2.20008 0.00017 0.00006 -0.00001 0.00004 2.20012 R16 2.04407 -0.00005 -0.00003 -0.00002 -0.00005 2.04402 R17 2.04205 -0.00008 -0.00005 -0.00003 -0.00008 2.04196 R18 2.95334 0.00003 0.00000 0.00001 0.00001 2.95335 R19 2.06077 -0.00007 -0.00004 -0.00006 -0.00010 2.06067 R20 2.06022 -0.00008 -0.00006 -0.00003 -0.00009 2.06013 R21 2.97847 0.00009 -0.00013 0.00034 0.00021 2.97867 R22 2.89480 0.00009 -0.00001 0.00014 0.00013 2.89493 R23 2.91607 -0.00003 0.00000 -0.00004 -0.00003 2.91604 R24 2.85533 -0.00004 -0.00007 0.00002 -0.00005 2.85528 R25 2.06472 -0.00012 -0.00003 -0.00013 -0.00016 2.06456 R26 2.06414 -0.00006 0.00000 -0.00007 -0.00007 2.06406 R27 2.06574 -0.00011 -0.00004 -0.00009 -0.00013 2.06561 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59497 0.00000 0.00002 -0.00002 0.00000 2.59497 R30 2.04067 -0.00005 -0.00003 -0.00002 -0.00005 2.04062 R31 2.78474 0.00002 0.00000 0.00003 0.00003 2.78477 R32 2.70610 -0.00011 -0.00003 -0.00008 -0.00011 2.70599 R33 2.65838 0.00008 0.00002 0.00005 0.00007 2.65845 R34 2.65697 0.00014 -0.00002 0.00017 0.00015 2.65712 R35 2.62258 -0.00005 0.00008 -0.00016 -0.00008 2.62250 R36 2.04949 -0.00008 -0.00005 -0.00003 -0.00009 2.04940 R37 2.65742 0.00011 -0.00003 0.00015 0.00012 2.65754 R38 2.04910 -0.00005 -0.00006 0.00002 -0.00004 2.04906 R39 2.65542 0.00006 0.00001 0.00004 0.00006 2.65547 R40 2.62478 -0.00007 0.00007 -0.00015 -0.00009 2.62469 R41 2.04934 -0.00003 -0.00007 0.00005 -0.00002 2.04932 R42 2.04733 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64481 0.00000 0.00004 -0.00007 -0.00003 2.64478 R44 2.64449 -0.00001 -0.00003 0.00007 0.00004 2.64453 R45 2.62502 0.00000 -0.00008 0.00010 0.00002 2.62504 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62426 0.00004 -0.00006 0.00008 0.00002 2.62428 R48 2.63535 -0.00007 0.00002 -0.00009 -0.00007 2.63529 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04804 R50 2.62304 0.00001 0.00005 -0.00007 -0.00002 2.62302 R51 2.04858 -0.00005 -0.00003 -0.00003 -0.00006 2.04852 A1 1.55927 0.00000 -0.00011 0.00018 0.00008 1.55935 A2 1.86045 0.00002 0.00043 -0.00063 -0.00020 1.86025 A3 1.90925 0.00005 0.00023 -0.00017 0.00005 1.90931 A4 2.11296 -0.00005 -0.00018 0.00038 0.00020 2.11317 A5 2.26079 -0.00001 -0.00006 -0.00018 -0.00024 2.26055 A6 1.78771 -0.00005 -0.00031 0.00024 -0.00007 1.78764 A7 1.78675 -0.00008 -0.00032 0.00026 -0.00007 1.78668 A8 1.96512 -0.00007 -0.00004 -0.00007 -0.00011 1.96500 A9 2.01052 0.00007 0.00036 -0.00027 0.00008 2.01061 A10 2.12204 -0.00005 -0.00019 0.00009 -0.00010 2.12194 A11 2.15059 -0.00002 -0.00017 0.00019 0.00002 2.15061 A12 1.93054 0.00000 0.00005 -0.00005 0.00000 1.93054 A13 2.14623 -0.00003 0.00002 -0.00006 -0.00004 2.14619 A14 2.20636 0.00003 -0.00008 0.00012 0.00004 2.20640 A15 1.97719 0.00004 0.00020 -0.00003 0.00018 1.97737 A16 1.89271 0.00002 -0.00013 0.00023 0.00010 1.89281 A17 1.85771 0.00001 -0.00022 0.00039 0.00017 1.85788 A18 1.92577 -0.00002 0.00020 -0.00020 -0.00001 1.92577 A19 1.91197 -0.00003 -0.00017 -0.00008 -0.00025 1.91172 A20 1.89582 -0.00001 0.00011 -0.00031 -0.00020 1.89562 A21 1.91625 0.00000 -0.00034 0.00026 -0.00008 1.91617 A22 1.92344 -0.00006 0.00036 -0.00067 -0.00031 1.92313 A23 1.86991 0.00007 0.00038 -0.00023 0.00014 1.87005 A24 1.90643 0.00002 -0.00038 0.00048 0.00011 1.90654 A25 1.91861 -0.00006 0.00001 0.00008 0.00009 1.91870 A26 1.92901 0.00003 -0.00002 0.00007 0.00006 1.92906 A27 1.95026 -0.00001 0.00036 -0.00050 -0.00014 1.95011 A28 1.93487 -0.00010 0.00002 -0.00039 -0.00038 1.93450 A29 1.88055 0.00007 -0.00015 0.00052 0.00037 1.88092 A30 1.90990 0.00009 -0.00014 0.00033 0.00019 1.91009 A31 1.89766 -0.00004 0.00006 -0.00010 -0.00004 1.89762 A32 1.88904 -0.00002 -0.00016 0.00017 0.00001 1.88905 A33 1.92642 0.00003 0.00019 -0.00013 0.00006 1.92648 A34 1.92390 -0.00003 -0.00011 0.00001 -0.00009 1.92381 A35 1.93238 -0.00001 -0.00007 0.00010 0.00003 1.93241 A36 1.89556 0.00000 -0.00004 0.00004 0.00000 1.89555 A37 1.89618 0.00000 0.00008 -0.00005 0.00003 1.89621 A38 1.88845 0.00000 -0.00006 0.00003 -0.00003 1.88842 A39 1.98013 0.00003 0.00011 -0.00008 0.00003 1.98016 A40 2.14052 0.00002 -0.00025 0.00067 0.00042 2.14093 A41 2.16220 -0.00005 0.00010 -0.00055 -0.00045 2.16175 A42 1.93130 0.00001 0.00018 -0.00027 -0.00008 1.93122 A43 2.10383 -0.00002 -0.00021 0.00018 -0.00002 2.10380 A44 2.24785 0.00001 0.00000 0.00010 0.00009 2.24794 A45 1.98886 0.00003 -0.00013 0.00023 0.00009 1.98896 A46 2.08795 0.00002 0.00014 -0.00014 -0.00001 2.08795 A47 2.20628 -0.00005 0.00001 -0.00009 -0.00008 2.20620 A48 2.11533 -0.00005 -0.00008 0.00001 -0.00007 2.11526 A49 2.09634 0.00002 0.00011 -0.00013 -0.00002 2.09632 A50 2.07151 0.00003 -0.00003 0.00012 0.00009 2.07161 A51 2.11043 -0.00003 0.00001 -0.00008 -0.00006 2.11037 A52 2.09787 0.00004 -0.00001 0.00010 0.00010 2.09796 A53 2.07475 -0.00001 -0.00001 -0.00003 -0.00003 2.07472 A54 2.09194 -0.00004 -0.00004 -0.00003 -0.00008 2.09186 A55 2.09841 -0.00003 -0.00003 -0.00006 -0.00009 2.09832 A56 2.09280 0.00007 0.00007 0.00009 0.00017 2.09296 A57 2.09565 0.00002 0.00001 0.00001 0.00002 2.09568 A58 2.09725 -0.00013 -0.00009 -0.00012 -0.00021 2.09704 A59 2.09028 0.00010 0.00008 0.00011 0.00019 2.09046 A60 2.09218 -0.00008 -0.00009 -0.00006 -0.00014 2.09204 A61 2.09260 0.00007 0.00009 0.00006 0.00015 2.09275 A62 2.09840 0.00001 0.00000 -0.00001 -0.00001 2.09839 A63 2.10999 0.00001 0.00006 -0.00006 0.00000 2.11000 A64 2.08347 0.00002 0.00002 0.00006 0.00008 2.08355 A65 2.08969 -0.00004 -0.00009 0.00000 -0.00008 2.08961 A66 2.10470 0.00005 0.00008 -0.00009 -0.00001 2.10470 A67 2.13953 -0.00001 -0.00006 0.00014 0.00008 2.13961 A68 2.03889 -0.00004 -0.00002 -0.00005 -0.00007 2.03882 A69 2.09405 0.00001 -0.00005 0.00007 0.00002 2.09407 A70 2.09042 0.00001 0.00013 -0.00016 -0.00002 2.09039 A71 2.09871 -0.00002 -0.00008 0.00009 0.00001 2.09872 A72 2.06806 -0.00002 -0.00015 0.00013 -0.00002 2.06803 A73 2.07490 0.00002 0.00000 0.00003 0.00003 2.07493 A74 2.14023 0.00000 0.00015 -0.00016 -0.00001 2.14022 A75 2.06045 0.00001 -0.00012 0.00014 0.00003 2.06047 A76 2.10189 0.00001 0.00019 -0.00019 0.00000 2.10189 A77 2.12085 -0.00001 -0.00008 0.00005 -0.00003 2.12082 A78 2.08090 -0.00002 0.00004 -0.00009 -0.00005 2.08085 A79 2.12050 -0.00001 -0.00010 0.00008 -0.00002 2.12048 A80 2.08178 0.00003 0.00006 0.00001 0.00007 2.08185 A81 2.08079 -0.00004 -0.00008 0.00006 -0.00002 2.08076 A82 2.05055 -0.00001 0.00008 -0.00014 -0.00006 2.05049 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14525 -0.00034 -0.00253 -0.00479 -0.00732 3.13793 A85 3.13661 0.00035 0.00411 0.00218 0.00629 3.14290 D1 -0.00071 0.00008 0.00193 -0.00140 0.00054 -0.00018 D2 3.11380 0.00005 0.00037 0.00020 0.00058 3.11437 D3 0.00798 -0.00009 -0.00201 0.00140 -0.00060 0.00737 D4 -3.11327 -0.00003 -0.00094 0.00075 -0.00018 -3.11345 D5 1.27201 0.00004 0.00127 0.00093 0.00220 1.27421 D6 -0.82870 0.00005 0.00173 0.00059 0.00232 -0.82638 D7 -2.92823 0.00001 0.00131 0.00103 0.00234 -2.92588 D8 0.00029 0.00001 0.00025 -0.00028 -0.00003 0.00026 D9 3.12327 0.00002 -0.00037 0.00137 0.00100 3.12428 D10 -0.00108 0.00000 -0.00021 0.00041 0.00020 -0.00088 D11 -3.13213 0.00001 0.00051 -0.00045 0.00006 -3.13207 D12 -3.12201 -0.00001 0.00048 -0.00143 -0.00095 -3.12296 D13 0.03013 0.00000 0.00120 -0.00229 -0.00109 0.02904 D14 -1.54283 0.00003 -0.00021 0.00230 0.00209 -1.54075 D15 2.59625 0.00001 -0.00050 0.00240 0.00190 2.59816 D16 0.55939 0.00001 -0.00045 0.00244 0.00200 0.56139 D17 1.57600 0.00004 -0.00097 0.00432 0.00336 1.57935 D18 -0.56810 0.00002 -0.00126 0.00443 0.00317 -0.56493 D19 -2.60496 0.00002 -0.00120 0.00447 0.00326 -2.60170 D20 0.00059 -0.00002 -0.00022 0.00007 -0.00015 0.00044 D21 3.13417 0.00000 0.00000 0.00011 0.00011 3.13428 D22 -0.00121 0.00001 0.00011 0.00016 0.00027 -0.00095 D23 -3.13465 0.00000 -0.00012 0.00013 0.00000 -3.13464 D24 0.00133 -0.00001 0.00007 -0.00034 -0.00027 0.00106 D25 3.13193 -0.00002 -0.00068 0.00056 -0.00012 3.13181 D26 -0.00679 -0.00005 -0.00131 0.00099 -0.00031 -0.00710 D27 -3.12091 -0.00002 0.00029 -0.00066 -0.00037 -3.12128 D28 0.01329 -0.00002 -0.00029 0.00013 -0.00017 0.01313 D29 -3.14125 0.00001 0.00047 -0.00042 0.00004 -3.14120 D30 0.94085 0.00002 -0.00176 0.00213 0.00037 0.94121 D31 3.05184 -0.00004 -0.00177 0.00176 0.00000 3.05184 D32 -1.11201 -0.00002 -0.00202 0.00221 0.00019 -1.11182 D33 3.06655 0.00006 -0.00165 0.00227 0.00062 3.06717 D34 -1.10564 0.00000 -0.00165 0.00190 0.00025 -1.10539 D35 1.01369 0.00001 -0.00191 0.00235 0.00044 1.01413 D36 -1.13029 0.00001 -0.00150 0.00171 0.00021 -1.13008 D37 0.98070 -0.00005 -0.00151 0.00135 -0.00016 0.98054 D38 3.10004 -0.00003 -0.00176 0.00180 0.00003 3.10007 D39 -1.06197 -0.00004 -0.00126 0.00160 0.00035 -1.06162 D40 1.07357 0.00000 -0.00118 0.00140 0.00022 1.07379 D41 3.13767 -0.00004 -0.00145 0.00170 0.00025 3.13792 D42 3.11460 -0.00002 -0.00082 0.00140 0.00058 3.11518 D43 -1.03304 0.00002 -0.00074 0.00119 0.00045 -1.03259 D44 1.03107 -0.00002 -0.00101 0.00149 0.00048 1.03154 D45 1.00158 0.00002 -0.00058 0.00094 0.00036 1.00195 D46 3.13713 0.00006 -0.00050 0.00073 0.00024 3.13736 D47 -1.08195 0.00002 -0.00077 0.00103 0.00026 -1.08169 D48 -0.00942 0.00001 0.00120 -0.00001 0.00119 -0.00823 D49 -3.13868 0.00001 0.00153 -0.00066 0.00087 -3.13781 D50 2.07201 0.00002 0.00102 0.00021 0.00123 2.07324 D51 -1.05725 0.00002 0.00135 -0.00044 0.00090 -1.05634 D52 -2.10540 0.00003 0.00054 0.00091 0.00145 -2.10395 D53 1.04853 0.00003 0.00087 0.00026 0.00113 1.04965 D54 1.01027 -0.00004 -0.00054 0.00100 0.00046 1.01073 D55 3.10426 -0.00003 -0.00053 0.00097 0.00044 3.10470 D56 -1.08998 -0.00005 -0.00072 0.00109 0.00037 -1.08961 D57 -1.13951 0.00003 -0.00070 0.00161 0.00091 -1.13860 D58 0.95448 0.00004 -0.00069 0.00158 0.00089 0.95536 D59 3.04343 0.00002 -0.00088 0.00169 0.00081 3.04424 D60 3.08367 0.00002 -0.00046 0.00127 0.00081 3.08448 D61 -1.10553 0.00003 -0.00046 0.00124 0.00079 -1.10474 D62 0.98343 0.00001 -0.00065 0.00136 0.00071 0.98414 D63 2.36035 0.00004 0.00243 -0.00308 -0.00064 2.35971 D64 -0.81117 0.00001 0.00071 -0.00130 -0.00059 -0.81176 D65 -1.76397 0.00002 0.00280 -0.00375 -0.00095 -1.76492 D66 1.34769 -0.00001 0.00107 -0.00197 -0.00090 1.34679 D67 0.30141 0.00002 0.00270 -0.00358 -0.00088 0.30052 D68 -2.87011 -0.00001 0.00098 -0.00180 -0.00083 -2.87094 D69 -0.01355 0.00008 0.00175 -0.00118 0.00057 -0.01298 D70 -3.14116 0.00005 0.00092 -0.00058 0.00034 -3.14082 D71 3.10556 0.00002 0.00056 -0.00046 0.00010 3.10566 D72 -0.02205 -0.00001 -0.00026 0.00014 -0.00013 -0.02218 D73 2.87980 -0.00001 -0.00100 0.00135 0.00035 2.88015 D74 -0.26367 0.00000 -0.00088 0.00124 0.00036 -0.26330 D75 -0.27649 0.00002 -0.00013 0.00072 0.00059 -0.27590 D76 2.86323 0.00002 -0.00001 0.00061 0.00060 2.86383 D77 3.13030 0.00000 0.00013 -0.00009 0.00003 3.13033 D78 -0.02916 0.00001 0.00019 -0.00004 0.00015 -0.02901 D79 -0.00945 0.00000 0.00001 0.00001 0.00002 -0.00943 D80 3.11428 0.00001 0.00007 0.00007 0.00014 3.11442 D81 -3.13334 0.00000 -0.00014 0.00009 -0.00005 -3.13339 D82 -0.00022 -0.00001 -0.00024 0.00008 -0.00015 -0.00037 D83 0.00643 0.00000 -0.00002 -0.00002 -0.00004 0.00639 D84 3.13955 -0.00001 -0.00012 -0.00002 -0.00014 3.13941 D85 0.00598 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13862 0.00000 -0.00002 0.00005 0.00003 3.13865 D87 -3.11797 0.00000 0.00003 -0.00005 -0.00001 -3.11799 D88 0.01466 -0.00001 -0.00008 0.00000 -0.00008 0.01457 D89 3.13906 -0.00002 -0.00036 0.00012 -0.00024 3.13882 D90 0.00062 -0.00001 -0.00019 -0.00003 -0.00021 0.00041 D91 0.00640 -0.00001 -0.00025 0.00008 -0.00017 0.00623 D92 -3.13204 -0.00001 -0.00007 -0.00007 -0.00014 -3.13218 D93 3.14115 0.00002 0.00035 -0.00012 0.00022 3.14137 D94 0.00312 0.00001 0.00028 -0.00008 0.00020 0.00332 D95 -0.00359 0.00001 0.00017 0.00002 0.00019 -0.00340 D96 3.14157 0.00001 0.00010 0.00007 0.00017 -3.14145 D97 0.00000 -0.00001 -0.00007 0.00000 -0.00007 -0.00007 D98 -3.13309 0.00000 0.00003 0.00000 0.00003 -3.13306 D99 3.13802 0.00000 0.00000 -0.00005 -0.00005 3.13797 D100 0.00493 0.00000 0.00010 -0.00005 0.00005 0.00498 D101 -3.13002 0.00000 0.00021 -0.00040 -0.00020 -3.13021 D102 0.01175 0.00001 0.00046 -0.00048 -0.00002 0.01173 D103 -0.00007 0.00000 -0.00010 0.00021 0.00011 0.00004 D104 -3.14149 0.00001 0.00015 0.00013 0.00029 -3.14120 D105 -0.00944 0.00003 -0.00010 0.00081 0.00072 -0.00872 D106 3.13061 0.00000 -0.00011 0.00026 0.00014 3.13075 D107 -3.13913 0.00003 0.00022 0.00019 0.00040 -3.13873 D108 0.00092 0.00000 0.00020 -0.00037 -0.00017 0.00075 D109 3.14089 0.00000 0.00000 -0.00003 -0.00002 3.14087 D110 -0.00073 0.00000 -0.00010 0.00010 0.00000 -0.00073 D111 -0.00088 -0.00001 -0.00025 0.00005 -0.00020 -0.00108 D112 3.14068 -0.00001 -0.00036 0.00018 -0.00018 3.14051 D113 -3.14092 0.00000 0.00010 -0.00014 -0.00004 -3.14096 D114 0.00061 0.00000 -0.00002 0.00002 0.00000 0.00061 D115 0.00070 0.00000 0.00021 -0.00027 -0.00006 0.00064 D116 -3.14095 0.00000 0.00009 -0.00011 -0.00002 -3.14098 D117 0.00013 0.00000 -0.00011 0.00012 0.00001 0.00014 D118 -3.14076 -0.00001 -0.00016 0.00007 -0.00009 -3.14085 D119 -3.14140 0.00000 0.00001 -0.00005 -0.00003 -3.14143 D120 0.00090 -0.00001 -0.00004 -0.00009 -0.00013 0.00077 D121 3.13911 -0.00003 -0.00011 -0.00034 -0.00045 3.13866 D122 -0.00096 0.00000 -0.00010 0.00021 0.00011 -0.00085 D123 -0.00317 -0.00002 -0.00006 -0.00030 -0.00036 -0.00352 D124 3.13995 0.00001 -0.00005 0.00025 0.00021 3.14015 Item Value Threshold Converged? Maximum Force 0.000351 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.010763 0.000006 NO RMS Displacement 0.001865 0.000004 NO Predicted change in Energy=-3.208859D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978997 7.977005 6.707432 2 9 0 -1.991907 10.825151 2.785055 3 9 0 2.388043 9.339340 -0.082852 4 8 0 1.103037 8.427317 4.469688 5 7 0 1.120058 11.244705 5.078776 6 7 0 2.161044 10.970695 5.913077 7 7 0 2.665291 12.724130 4.562185 8 7 0 -0.491101 7.369755 6.503985 9 7 0 3.757601 4.168323 12.009776 10 6 0 3.055678 11.882837 5.561761 11 6 0 1.443615 12.289306 4.285911 12 6 0 -0.097046 10.448947 5.110499 13 6 0 -0.043377 9.199802 4.172817 14 6 0 -1.347658 8.339097 4.379198 15 6 0 -1.371927 7.106831 3.450710 16 6 0 -1.472640 7.888667 5.816019 17 6 0 -2.191584 7.265745 8.069663 18 6 0 -0.870606 7.016175 7.789653 19 6 0 2.976746 4.652524 11.294721 20 6 0 0.118506 6.415539 8.702070 21 6 0 -0.123563 6.330342 10.085259 22 6 0 0.806265 5.751537 10.937494 23 6 0 2.012543 5.247639 10.419145 24 6 0 2.269555 5.333749 9.040318 25 6 0 1.330035 5.911926 8.196441 26 6 0 0.079348 9.647523 2.712919 27 6 0 1.193201 9.283678 1.947601 28 6 0 1.298044 9.707970 0.629036 29 6 0 0.330443 10.493082 0.015961 30 6 0 -0.785394 10.863624 0.765849 31 6 0 -0.887729 10.439331 2.083484 32 1 0 4.019714 11.947412 6.048001 33 1 0 0.770163 12.696035 3.545205 34 1 0 0.927015 7.983020 5.323790 35 1 0 -2.205964 8.972683 4.143663 36 1 0 -2.742166 7.058392 8.975166 37 1 0 -1.038636 6.733706 10.504866 38 1 0 0.609353 5.694207 12.002238 39 1 0 3.199002 4.945739 8.638299 40 1 0 1.527048 5.969977 7.132719 41 1 0 1.969796 8.671855 2.386528 42 1 0 0.448268 10.803639 -1.015662 43 1 0 -1.574479 11.474800 0.342844 44 1 0 -0.936043 11.090582 4.839411 45 1 0 -0.226769 10.124298 6.143095 46 1 0 -0.492338 6.482814 3.623759 47 1 0 -2.266827 6.508450 3.640196 48 1 0 -1.382025 7.413110 2.402194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.946850 0.000000 3 F 8.761794 5.442103 0.000000 4 O 4.676888 4.262191 4.817535 0.000000 5 N 5.489320 3.888638 5.646292 2.882525 0.000000 6 N 6.001100 5.201222 6.218039 3.109907 1.361908 7 N 7.680838 5.334211 5.754133 4.572942 2.200752 8 N 2.569002 5.293639 7.453533 2.792503 4.431962 9 N 9.380974 12.746202 13.222963 9.057520 10.250393 10 C 7.279107 5.857211 6.227100 4.116558 2.094544 11 C 6.634697 4.024814 5.355402 3.881331 1.350747 12 C 4.119021 3.023197 5.863258 2.436765 1.454503 13 C 4.066616 2.892129 4.903264 1.413907 2.521105 14 C 2.865842 3.022716 5.904730 2.453951 3.875769 15 C 3.734450 3.827973 5.622058 2.984535 5.097312 16 C 1.752579 4.251979 7.197639 2.955818 4.304486 17 C 1.726727 6.374663 9.577906 5.016333 5.978670 18 C 2.557286 6.388398 8.831321 4.112026 5.402968 19 C 8.219871 11.627693 12.319172 8.021279 9.248898 20 C 4.001410 7.675258 9.532799 4.788487 6.119821 21 C 4.719610 8.774223 10.897372 6.118536 7.124775 22 C 6.097076 10.001679 11.697110 7.005739 8.037283 23 C 6.792771 10.267599 11.277187 6.806878 8.079657 24 C 6.322694 9.351143 9.964488 5.641062 7.207951 25 C 5.004943 8.028585 9.022929 4.501933 6.180813 26 C 5.300965 2.383717 3.638872 2.371303 3.038313 27 C 6.463019 3.636259 2.356583 2.665034 3.695299 28 C 7.631266 4.089045 1.353060 4.053234 4.710990 29 C 7.877742 3.629251 2.361059 4.969907 5.178854 30 C 6.960378 2.352519 3.621386 4.818733 4.730466 31 C 5.640686 1.363916 4.078440 3.702070 3.694809 32 H 8.073472 6.931513 6.859428 4.836233 3.137069 33 H 6.806257 3.421559 5.200744 4.380346 2.140240 34 H 4.143843 4.800311 5.762463 0.978710 3.276566 35 H 2.856898 2.307222 6.253221 3.369452 4.135087 36 H 2.458162 7.284836 10.656898 6.079381 6.901003 37 H 4.441993 8.788864 11.429402 6.624081 7.379127 38 H 6.791347 10.865063 12.747554 8.028258 8.888372 39 H 7.147342 9.786393 9.798973 5.821664 7.527893 40 H 4.951108 7.406615 8.009893 3.648293 5.675128 41 H 6.606329 4.526654 2.591969 2.269499 3.819661 42 H 8.909668 4.516676 2.603273 6.013709 6.147196 43 H 7.396974 2.561383 4.521391 5.786803 5.453671 44 H 4.166237 2.325012 6.192339 3.374541 2.075717 45 H 3.536115 3.857893 6.798221 2.729179 2.049885 46 H 4.233807 4.669906 5.495025 2.653660 5.233785 47 H 3.474446 4.409167 6.598700 3.965614 5.997717 48 H 4.626378 3.487200 4.909097 3.388021 5.301475 6 7 8 9 10 6 N 0.000000 7 N 2.270178 0.000000 8 N 4.511076 6.511737 0.000000 9 N 9.273132 11.395683 7.656002 0.000000 10 C 1.325065 1.363572 5.816815 10.078855 0.000000 11 C 2.213845 1.325854 5.732797 11.443906 2.095652 12 C 2.452615 3.620443 3.402720 10.094778 3.492757 13 C 3.320247 4.461992 2.997311 10.058884 4.328047 14 C 4.646405 5.946911 2.487575 10.083885 5.774592 15 C 5.785722 7.006322 3.188647 10.402139 6.846201 16 C 4.765708 6.486623 1.306133 8.919585 6.043485 17 C 6.109246 8.104665 2.313830 7.778902 7.425690 18 C 5.324535 7.449823 1.386358 6.880406 6.638043 19 C 8.339469 10.515459 6.508491 1.164255 9.227702 20 C 5.718381 7.963861 2.472595 5.406839 6.955564 21 C 6.645254 8.897335 3.747131 4.841645 7.835803 22 C 7.370196 9.628997 4.894670 3.516638 8.458794 23 C 7.285607 9.519873 5.108825 2.596200 8.289039 24 C 6.447214 8.650319 4.266091 3.519969 7.457138 25 C 5.612082 7.835614 2.882049 4.845075 6.750642 26 C 4.040452 4.424070 4.459351 11.400996 4.687331 27 C 4.416757 4.565064 5.221169 11.575421 4.825620 28 C 5.500940 5.141620 6.571401 12.894121 5.670195 29 C 6.193157 5.576490 7.247383 13.985692 6.333579 30 C 5.931856 5.457185 6.724576 13.852500 6.228435 31 C 4.923734 4.897777 5.396335 12.626793 5.452760 32 H 2.104004 2.155320 6.442850 9.804370 1.081649 33 H 3.243173 2.150940 6.222091 12.381260 3.154579 34 H 3.285770 5.106836 1.944224 8.201618 4.449316 35 H 5.117973 6.162600 3.328851 10.978238 6.177774 36 H 6.980256 8.989749 3.357228 7.733584 8.278986 37 H 7.019583 9.215189 4.087958 5.643566 8.228684 38 H 8.205300 10.440358 5.852286 3.498549 9.260853 39 H 6.693600 8.797893 4.903877 3.504749 7.590056 40 H 5.186199 7.315861 2.535273 5.657474 6.306072 41 H 4.213999 4.651680 4.970406 10.774273 4.644530 42 H 7.139254 6.302052 8.319799 14.988033 7.157218 43 H 6.725753 6.110590 7.482296 14.762553 6.988702 44 H 3.280104 3.964207 4.100406 11.016447 4.133195 45 H 2.543805 4.197905 2.790630 9.261036 3.768935 46 H 5.694075 7.057286 3.013697 9.682156 6.745704 47 H 6.684584 7.988149 3.477979 10.574488 7.804199 48 H 6.126668 7.018067 4.197656 11.368819 7.046598 11 12 13 14 15 11 C 0.000000 12 C 2.537815 0.000000 13 C 3.430593 1.562847 0.000000 14 C 4.837774 2.559355 1.576246 0.000000 15 C 5.956751 3.943344 2.582056 1.543101 0.000000 16 C 5.496490 2.990828 2.542042 1.510948 2.493210 17 C 7.264132 4.824574 4.851884 3.934949 4.693806 18 C 6.740753 4.422690 4.305118 3.689025 4.368749 19 C 10.478280 9.016169 8.973316 8.950740 9.298553 20 C 7.467229 5.405018 5.319066 4.953477 5.502368 21 C 8.461545 6.458471 6.572458 6.171923 6.795483 22 C 9.348379 7.538931 7.640240 7.371980 7.914118 23 C 9.355496 7.725651 7.672224 7.571593 7.966826 24 C 8.465597 6.870918 6.632389 6.621358 6.902748 25 C 7.481719 5.669581 5.374564 5.256666 5.590202 26 C 3.363710 2.534124 1.531932 2.554370 3.017557 27 C 3.816307 3.609226 2.547106 3.641546 3.684818 28 C 4.478529 4.751719 3.823092 4.789286 4.675095 29 C 4.764246 5.112633 4.369413 5.147185 5.114906 30 C 4.403622 4.418344 3.863460 4.443610 4.654674 31 C 3.702467 3.128593 2.571901 3.145285 3.634462 32 H 3.139768 4.480181 5.251132 6.679335 7.697203 33 H 1.080561 2.872560 3.644090 4.915650 5.986375 34 H 4.459615 2.678617 1.935706 2.488610 3.092130 35 H 4.933524 2.749848 2.174676 1.092519 2.158056 36 H 8.177551 5.781710 5.910301 4.970692 5.692058 37 H 8.700670 6.617310 6.867824 6.340077 7.071875 38 H 10.184941 8.402536 8.603202 8.302775 8.890984 39 H 8.715081 7.320833 6.967827 7.094148 7.243948 40 H 6.931464 5.175734 4.653926 4.632336 4.822207 41 H 4.119523 3.853558 2.742704 3.884194 3.840430 42 H 5.595051 6.160603 5.452919 6.197083 6.076840 43 H 5.031907 5.095657 4.710475 5.116271 5.364607 44 H 2.721410 1.090460 2.194595 2.819910 4.241316 45 H 3.305537 1.090174 2.184106 2.748575 4.203027 46 H 6.156436 4.254041 2.808034 2.179002 1.092254 47 H 6.899466 4.732574 3.531401 2.177675 1.093074 48 H 5.942216 4.266427 2.849448 2.183388 1.092381 16 17 18 19 20 16 C 0.000000 17 C 2.446185 0.000000 18 C 2.240295 1.373198 0.000000 19 C 7.764395 6.628842 5.716157 0.000000 20 C 3.609867 2.541516 1.473638 4.242593 0.000000 21 C 4.740759 3.035509 2.509630 3.726900 1.406793 22 C 5.999186 4.416376 3.784191 2.458948 2.431261 23 C 6.349039 5.221829 4.284214 1.431950 2.810643 24 C 5.561270 4.957473 3.775623 2.458967 2.431397 25 C 4.174793 3.775009 2.495528 3.727880 1.406089 26 C 3.889919 6.286867 5.796519 10.343706 6.805672 27 C 4.900757 7.280691 6.597761 10.582877 7.416471 28 C 6.155594 8.573499 7.951304 11.921930 8.798027 29 C 6.608689 9.035399 8.600099 12.974031 9.597904 30 C 5.901431 8.262433 8.008992 12.790176 9.142543 31 C 4.558489 6.899712 6.654221 11.544184 7.810832 32 H 6.833241 8.036501 7.160006 9.046062 7.270840 33 H 5.770403 7.663597 7.277931 11.385169 8.152456 34 H 2.451435 4.216629 3.201049 7.137620 3.810965 35 H 2.123589 4.281042 4.347914 9.831678 5.720247 36 H 3.504464 1.079848 2.215843 6.623782 2.944705 37 H 4.848461 2.746373 2.735032 4.591130 2.165706 38 H 6.886193 5.077413 4.656581 2.681460 3.413555 39 H 6.200832 5.896116 4.644202 2.681781 3.413771 40 H 3.796471 4.047851 2.697190 4.599953 2.155314 41 H 4.921906 7.182775 6.324787 9.824708 6.957321 42 H 7.671950 10.100923 9.675634 13.991960 10.667637 43 H 6.544186 8.820470 8.708028 13.682131 9.916601 44 H 3.390275 5.161424 5.030806 9.921166 6.155342 45 H 2.580159 3.967807 3.575767 8.169582 4.519122 46 H 2.782700 4.823534 4.216899 8.615577 5.115359 47 H 2.696282 4.494367 4.407404 9.462096 5.596518 48 H 3.447980 5.726893 5.426217 10.280893 6.552494 21 22 23 24 25 21 C 0.000000 22 C 1.387768 0.000000 23 C 2.417990 1.406310 0.000000 24 C 2.795016 2.432086 1.405217 0.000000 25 C 2.419845 2.795251 2.418162 1.388926 0.000000 26 C 8.086795 9.129662 9.081967 7.965025 6.751882 27 C 8.756571 9.666639 9.419554 8.189451 7.101791 28 C 10.141474 11.052579 10.781989 9.530336 8.466203 29 C 10.905287 11.915894 11.771592 10.574398 9.429020 30 C 10.384607 11.494745 11.513204 10.410527 9.176494 31 C 9.027521 10.160635 10.239555 9.188740 7.923643 32 H 8.063354 8.521869 8.247581 7.467098 6.948184 33 H 9.170229 10.142647 10.211423 9.308474 8.244488 34 H 5.148460 6.042166 5.884159 4.757482 3.564264 35 H 6.827951 8.099718 8.429320 7.566330 6.188419 36 H 2.935889 4.260277 5.288777 5.300565 4.301583 37 H 1.084496 2.134357 3.394914 3.879292 3.408042 38 H 2.148637 1.084316 2.162071 3.414553 3.879546 39 H 3.879466 3.414791 2.161073 1.084455 2.149836 40 H 3.401745 3.878602 3.399717 2.143604 1.083369 41 H 8.314764 9.110493 8.732126 7.450217 6.463869 42 H 11.981979 12.981904 12.809017 11.591355 10.467531 43 H 11.112392 12.274782 12.376433 11.319680 10.052897 44 H 7.130143 8.290214 8.600441 7.814385 6.574438 45 H 5.472240 6.570727 6.861554 6.129836 4.938010 46 H 6.473811 7.464037 7.346929 6.187691 4.955439 47 H 6.794419 7.954078 8.115220 7.149825 5.835462 48 H 7.860382 8.966648 8.971280 7.856365 6.571310 26 27 28 29 30 26 C 0.000000 27 C 1.399559 0.000000 28 C 2.414838 1.389111 0.000000 29 C 2.837535 2.436851 1.388709 0.000000 30 C 2.453113 2.794209 2.386413 1.394535 0.000000 31 C 1.399424 2.384170 2.725420 2.400309 1.388041 32 H 5.651438 5.647826 6.464347 7.218816 7.222520 33 H 3.234710 3.791501 4.208472 4.183530 3.674549 34 H 3.210258 3.627839 5.015359 5.901640 5.657300 35 H 2.779404 4.058784 5.017103 5.077687 4.123506 36 H 7.340318 8.356177 9.643726 10.074988 9.257518 37 H 8.393726 9.203816 10.575364 11.226060 10.581531 38 H 10.109453 10.692095 12.080327 12.914249 12.446872 39 H 8.182245 8.222311 9.510036 10.646425 10.624135 40 H 5.929149 6.162590 7.504860 8.516959 8.356566 41 H 2.152267 1.081704 2.147920 3.409389 3.875761 42 H 3.921100 3.412643 2.151196 1.083778 2.167788 43 H 3.419260 3.877668 3.384521 2.167798 1.084031 44 H 2.763223 4.020093 4.962864 5.022615 4.082659 45 H 3.476654 4.508339 5.736134 6.163462 5.456504 46 H 3.342430 3.673607 4.751364 5.456686 5.238800 47 H 4.027177 4.747480 5.657943 5.979815 5.424394 48 H 2.687892 3.215194 3.948828 4.255924 3.865183 31 32 33 34 35 31 C 0.000000 32 H 6.486502 0.000000 33 H 3.158790 4.169413 0.000000 34 H 4.452678 5.079928 5.039889 0.000000 35 H 2.851866 7.157834 4.804044 3.491087 0.000000 36 H 7.897149 8.842728 8.579275 5.258362 5.224504 37 H 9.201853 8.522516 9.341199 5.680503 6.844017 38 H 11.096807 9.283645 10.980567 7.066912 8.968368 39 H 9.478741 7.510435 9.586759 5.037159 8.101339 40 H 7.162475 6.566561 7.660482 2.772112 5.646776 41 H 3.373612 5.323328 4.356108 3.192083 4.540374 42 H 3.394454 7.997424 4.948363 6.955124 6.084076 43 H 2.138609 8.004197 4.152575 6.577220 4.594082 44 H 2.832242 5.172463 2.676488 3.655482 2.565592 45 H 4.125113 4.622272 3.789028 2.566622 3.039928 46 H 4.264130 7.489820 6.340678 2.674937 3.066963 47 H 4.447144 8.654504 6.893370 3.899932 2.515875 48 H 3.082843 7.939181 5.817877 3.767252 2.478681 36 37 38 39 40 36 H 0.000000 37 H 2.312448 0.000000 38 H 4.717716 2.457346 0.000000 39 H 6.314607 4.963715 4.310750 0.000000 40 H 4.775505 4.305507 4.962905 2.472097 0.000000 41 H 8.259299 8.872119 10.157710 7.381025 5.479280 42 H 11.136535 12.308444 13.985634 11.622414 9.535417 43 H 9.766532 11.226388 13.195675 11.585738 9.274963 44 H 6.051869 7.147746 9.100286 8.324016 6.127534 45 H 4.873154 5.583931 7.392859 6.691742 4.616667 46 H 5.833573 6.907317 8.487316 6.413595 4.080897 47 H 5.384263 6.977312 8.880267 7.569570 5.184704 48 H 6.721590 8.138354 9.953947 8.121745 5.737875 41 42 43 44 45 41 H 0.000000 42 H 4.293535 0.000000 43 H 4.959337 2.527350 0.000000 44 H 4.506748 6.023332 4.557887 0.000000 45 H 4.587623 7.222533 6.105988 1.770980 0.000000 46 H 3.519197 6.409251 6.070861 4.786043 4.435988 47 H 4.919450 6.891836 6.001375 4.919861 4.847752 48 H 3.580418 5.150476 4.557991 4.434268 4.762300 46 47 48 46 H 0.000000 47 H 1.774750 0.000000 48 H 1.774603 1.770292 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): 0.2268694 0.0712658 0.0648321 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 3103.2653064399 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000837 -0.000098 0.000395 Rot= 1.000000 0.000009 0.000009 0.000030 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3663. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3641 147. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3663. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 2825 2704. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406002 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032081 -0.000112341 -0.000014211 2 9 0.000049037 -0.000024734 0.000002599 3 9 0.000060863 -0.000023050 -0.000026246 4 8 0.000074399 -0.000100354 0.000189162 5 7 0.000118103 0.000087696 -0.000034238 6 7 0.000005013 -0.000035919 0.000019238 7 7 0.000051361 0.000087389 -0.000044999 8 7 0.000025817 -0.000058955 -0.000003124 9 7 0.000178538 -0.000046304 -0.000028234 10 6 -0.000025752 -0.000053797 0.000040433 11 6 -0.000045795 0.000000320 -0.000038892 12 6 -0.000086589 0.000000952 0.000036558 13 6 0.000013363 0.000009290 -0.000058292 14 6 -0.000133084 -0.000023583 -0.000040041 15 6 0.000014766 -0.000023692 -0.000026574 16 6 -0.000004527 0.000152329 0.000031920 17 6 0.000020209 0.000098553 0.000020881 18 6 -0.000023757 -0.000048500 -0.000016810 19 6 -0.000326971 0.000069885 0.000098565 20 6 -0.000022425 -0.000005753 -0.000017989 21 6 -0.000047538 0.000019090 0.000043314 22 6 -0.000011617 -0.000009309 0.000130391 23 6 0.000112905 -0.000013597 -0.000125900 24 6 0.000071589 -0.000020265 -0.000048638 25 6 0.000054438 -0.000003313 -0.000032055 26 6 -0.000067993 0.000061253 0.000003410 27 6 0.000007443 0.000022644 -0.000017458 28 6 -0.000033919 0.000014845 0.000039848 29 6 -0.000048381 0.000013633 0.000002787 30 6 -0.000013031 0.000024395 -0.000040011 31 6 0.000000406 -0.000015335 0.000020293 32 1 -0.000021046 -0.000010231 -0.000011612 33 1 0.000004301 -0.000023898 0.000046359 34 1 0.000050361 0.000018094 -0.000080949 35 1 0.000019887 -0.000042294 0.000036918 36 1 0.000008473 0.000026690 -0.000024821 37 1 0.000042830 -0.000031501 -0.000004939 38 1 -0.000011355 0.000009598 -0.000035570 39 1 -0.000030156 0.000010952 -0.000009033 40 1 -0.000003094 -0.000019150 0.000032916 41 1 -0.000011573 -0.000008855 -0.000021891 42 1 -0.000009474 -0.000001255 0.000012909 43 1 0.000031285 -0.000014012 0.000004892 44 1 0.000034623 -0.000039426 0.000007327 45 1 -0.000022260 0.000026555 -0.000048333 46 1 -0.000038886 0.000009606 -0.000012165 47 1 0.000035364 0.000047043 -0.000007864 48 1 -0.000014070 -0.000001393 0.000050167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000326971 RMS 0.000057333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000298548 RMS 0.000035277 Search for a local minimum. Step number 9 out of a maximum of 270 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= -2.19D-06 DEPred=-3.21D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 3.5676D-01 4.0355D-02 Trust test= 6.82D-01 RLast= 1.35D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00218 0.00234 0.00341 0.00720 0.00873 Eigenvalues --- 0.00895 0.01089 0.01186 0.01477 0.01544 Eigenvalues --- 0.01654 0.01738 0.01844 0.01907 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02143 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02300 0.02380 0.02438 0.02495 Eigenvalues --- 0.02782 0.03303 0.04343 0.04444 0.05035 Eigenvalues --- 0.05357 0.05514 0.05569 0.05867 0.06201 Eigenvalues --- 0.07031 0.07478 0.08135 0.09624 0.12733 Eigenvalues --- 0.15683 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16101 0.16733 0.17516 Eigenvalues --- 0.18306 0.19048 0.20504 0.21916 0.22044 Eigenvalues --- 0.22354 0.22740 0.22985 0.23285 0.23666 Eigenvalues --- 0.23858 0.24221 0.24640 0.24716 0.24996 Eigenvalues --- 0.24999 0.25005 0.25123 0.25216 0.25478 Eigenvalues --- 0.26637 0.27547 0.28233 0.28677 0.29083 Eigenvalues --- 0.29755 0.31927 0.32348 0.34327 0.34423 Eigenvalues --- 0.34495 0.34634 0.34820 0.34897 0.35114 Eigenvalues --- 0.35345 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35556 0.35693 0.35793 0.35893 0.35960 Eigenvalues --- 0.37084 0.38124 0.40690 0.41176 0.41864 Eigenvalues --- 0.42290 0.42485 0.44351 0.44770 0.45144 Eigenvalues --- 0.45860 0.46080 0.46209 0.46403 0.46587 Eigenvalues --- 0.47265 0.47529 0.47650 0.48984 0.50683 Eigenvalues --- 0.51126 0.52455 0.52755 0.54247 0.58434 Eigenvalues --- 0.61873 0.63701 1.25791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.54575671D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57455 0.22618 0.18332 0.01075 0.00519 Iteration 1 RMS(Cart)= 0.00177092 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31189 -0.00001 0.00006 -0.00022 -0.00016 3.31174 R2 3.26304 -0.00004 -0.00005 0.00002 -0.00003 3.26301 R3 2.57743 -0.00005 -0.00007 0.00009 0.00001 2.57744 R4 2.55691 0.00007 0.00017 -0.00022 -0.00005 2.55686 R5 2.67190 0.00017 0.00021 -0.00017 0.00005 2.67194 R6 1.84949 -0.00009 0.00004 -0.00016 -0.00012 1.84938 R7 2.57363 -0.00002 0.00001 -0.00007 -0.00006 2.57357 R8 2.55254 -0.00001 -0.00011 0.00020 0.00009 2.55263 R9 2.74861 0.00009 0.00009 0.00002 0.00011 2.74872 R10 2.50401 -0.00002 -0.00001 0.00001 0.00000 2.50401 R11 2.57678 0.00007 0.00001 0.00006 0.00006 2.57684 R12 2.50550 0.00004 0.00010 -0.00015 -0.00005 2.50546 R13 2.46823 0.00005 -0.00005 0.00019 0.00014 2.46837 R14 2.61984 0.00001 0.00001 -0.00001 0.00000 2.61983 R15 2.20012 0.00012 0.00001 0.00004 0.00005 2.20017 R16 2.04402 -0.00003 0.00001 -0.00006 -0.00005 2.04397 R17 2.04196 -0.00004 0.00001 -0.00009 -0.00008 2.04188 R18 2.95335 0.00002 0.00000 0.00001 0.00001 2.95337 R19 2.06067 -0.00005 0.00002 -0.00012 -0.00011 2.06056 R20 2.06013 -0.00005 0.00000 -0.00009 -0.00009 2.06004 R21 2.97867 0.00010 -0.00012 0.00044 0.00031 2.97899 R22 2.89493 0.00003 -0.00006 0.00020 0.00014 2.89507 R23 2.91604 -0.00002 0.00001 -0.00007 -0.00005 2.91598 R24 2.85528 -0.00001 0.00001 -0.00006 -0.00006 2.85522 R25 2.06456 -0.00005 0.00005 -0.00019 -0.00014 2.06442 R26 2.06406 -0.00004 0.00003 -0.00011 -0.00009 2.06397 R27 2.06561 -0.00006 0.00003 -0.00016 -0.00013 2.06548 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04062 -0.00003 0.00001 -0.00006 -0.00006 2.04056 R31 2.78477 0.00002 -0.00001 0.00007 0.00005 2.78482 R32 2.70599 -0.00007 0.00002 -0.00015 -0.00012 2.70587 R33 2.65845 0.00005 -0.00001 0.00010 0.00008 2.65854 R34 2.65712 0.00006 -0.00006 0.00021 0.00015 2.65727 R35 2.62250 -0.00001 0.00006 -0.00014 -0.00007 2.62243 R36 2.04940 -0.00005 0.00001 -0.00010 -0.00009 2.04931 R37 2.65754 0.00003 -0.00006 0.00016 0.00010 2.65764 R38 2.04906 -0.00003 -0.00001 -0.00003 -0.00005 2.04901 R39 2.65547 0.00004 -0.00001 0.00008 0.00007 2.65554 R40 2.62469 -0.00001 0.00006 -0.00014 -0.00008 2.62461 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00007 2.04720 R43 2.64478 0.00002 0.00003 -0.00005 -0.00002 2.64476 R44 2.64453 -0.00005 -0.00003 0.00001 -0.00002 2.64451 R45 2.62504 -0.00001 -0.00005 0.00008 0.00003 2.62507 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00002 2.04411 R47 2.62428 0.00003 -0.00003 0.00009 0.00005 2.62433 R48 2.63529 -0.00004 0.00003 -0.00011 -0.00008 2.63521 R49 2.04804 -0.00001 0.00000 -0.00003 -0.00003 2.04801 R50 2.62302 0.00002 0.00003 -0.00005 -0.00002 2.62300 R51 2.04852 -0.00003 0.00001 -0.00007 -0.00006 2.04846 A1 1.55935 -0.00001 -0.00007 0.00012 0.00005 1.55940 A2 1.86025 0.00008 0.00024 -0.00019 0.00005 1.86030 A3 1.90931 0.00004 0.00007 -0.00003 0.00004 1.90935 A4 2.11317 -0.00004 -0.00016 0.00032 0.00016 2.11333 A5 2.26055 0.00000 0.00007 -0.00025 -0.00018 2.26037 A6 1.78764 -0.00003 -0.00009 0.00004 -0.00005 1.78759 A7 1.78668 -0.00005 -0.00011 0.00006 -0.00005 1.78663 A8 1.96500 -0.00003 0.00003 -0.00014 -0.00011 1.96490 A9 2.01061 0.00004 0.00011 -0.00005 0.00006 2.01067 A10 2.12194 -0.00003 -0.00003 -0.00005 -0.00008 2.12185 A11 2.15061 -0.00001 -0.00007 0.00010 0.00002 2.15063 A12 1.93054 0.00000 0.00002 -0.00002 0.00000 1.93053 A13 2.14619 -0.00003 0.00002 -0.00011 -0.00009 2.14610 A14 2.20640 0.00003 -0.00004 0.00014 0.00010 2.20650 A15 1.97737 0.00001 0.00000 0.00015 0.00015 1.97752 A16 1.89281 0.00000 -0.00009 0.00015 0.00005 1.89287 A17 1.85788 0.00001 -0.00016 0.00042 0.00026 1.85814 A18 1.92577 -0.00001 0.00009 -0.00020 -0.00011 1.92566 A19 1.91172 -0.00001 0.00004 -0.00018 -0.00014 1.91158 A20 1.89562 -0.00001 0.00012 -0.00033 -0.00021 1.89541 A21 1.91617 -0.00001 -0.00010 0.00013 0.00003 1.91620 A22 1.92313 0.00001 0.00029 -0.00041 -0.00011 1.92302 A23 1.87005 0.00005 0.00008 0.00027 0.00035 1.87040 A24 1.90654 0.00001 -0.00019 0.00023 0.00003 1.90657 A25 1.91870 -0.00004 -0.00004 -0.00009 -0.00014 1.91856 A26 1.92906 -0.00002 -0.00002 -0.00014 -0.00016 1.92890 A27 1.95011 -0.00001 0.00021 -0.00034 -0.00013 1.94998 A28 1.93450 0.00000 0.00019 -0.00044 -0.00024 1.93426 A29 1.88092 0.00001 -0.00022 0.00052 0.00030 1.88122 A30 1.91009 0.00002 -0.00012 0.00037 0.00024 1.91033 A31 1.89762 -0.00001 0.00003 -0.00012 -0.00009 1.89753 A32 1.88905 -0.00002 -0.00010 0.00002 -0.00008 1.88897 A33 1.92648 0.00003 0.00006 0.00006 0.00011 1.92660 A34 1.92381 -0.00002 -0.00001 -0.00010 -0.00011 1.92370 A35 1.93241 -0.00002 -0.00004 0.00002 -0.00002 1.93239 A36 1.89555 0.00000 -0.00002 0.00004 0.00002 1.89558 A37 1.89621 0.00000 0.00003 0.00000 0.00003 1.89624 A38 1.88842 0.00001 -0.00002 -0.00002 -0.00003 1.88838 A39 1.98016 0.00001 0.00002 0.00001 0.00004 1.98020 A40 2.14093 -0.00004 -0.00029 0.00060 0.00031 2.14124 A41 2.16175 0.00003 0.00025 -0.00062 -0.00036 2.16139 A42 1.93122 0.00003 0.00011 -0.00015 -0.00005 1.93117 A43 2.10380 -0.00003 -0.00008 0.00004 -0.00004 2.10376 A44 2.24794 0.00000 -0.00004 0.00010 0.00007 2.24801 A45 1.98896 -0.00001 -0.00009 0.00017 0.00008 1.98904 A46 2.08795 0.00003 0.00006 -0.00005 0.00002 2.08796 A47 2.20620 -0.00003 0.00003 -0.00012 -0.00009 2.20611 A48 2.11526 -0.00003 -0.00001 -0.00006 -0.00007 2.11519 A49 2.09632 0.00002 0.00006 -0.00006 -0.00001 2.09631 A50 2.07161 0.00001 -0.00005 0.00012 0.00007 2.07168 A51 2.11037 0.00001 0.00003 -0.00005 -0.00002 2.11034 A52 2.09796 0.00001 -0.00004 0.00013 0.00009 2.09806 A53 2.07472 -0.00002 0.00001 -0.00007 -0.00007 2.07465 A54 2.09186 -0.00003 0.00001 -0.00010 -0.00010 2.09177 A55 2.09832 0.00000 0.00002 -0.00008 -0.00006 2.09826 A56 2.09296 0.00004 -0.00003 0.00019 0.00016 2.09312 A57 2.09568 -0.00008 -0.00001 -0.00013 -0.00014 2.09554 A58 2.09704 0.00003 0.00004 -0.00008 -0.00003 2.09700 A59 2.09046 0.00005 -0.00003 0.00021 0.00018 2.09064 A60 2.09204 -0.00003 0.00001 -0.00013 -0.00011 2.09192 A61 2.09275 0.00004 -0.00001 0.00015 0.00014 2.09289 A62 2.09839 0.00000 0.00000 -0.00003 -0.00003 2.09836 A63 2.11000 0.00000 0.00003 -0.00004 -0.00001 2.10998 A64 2.08355 0.00001 -0.00002 0.00008 0.00006 2.08361 A65 2.08961 -0.00001 -0.00001 -0.00004 -0.00005 2.08956 A66 2.10470 0.00008 0.00003 0.00011 0.00014 2.10484 A67 2.13961 -0.00006 -0.00005 -0.00003 -0.00008 2.13953 A68 2.03882 -0.00002 0.00002 -0.00008 -0.00006 2.03876 A69 2.09407 0.00000 -0.00003 0.00005 0.00003 2.09410 A70 2.09039 0.00001 0.00007 -0.00009 -0.00002 2.09038 A71 2.09872 -0.00001 -0.00004 0.00003 -0.00001 2.09871 A72 2.06803 -0.00001 -0.00006 0.00006 0.00000 2.06804 A73 2.07493 0.00002 -0.00001 0.00006 0.00005 2.07498 A74 2.14022 -0.00001 0.00007 -0.00012 -0.00005 2.14017 A75 2.06047 0.00000 -0.00006 0.00012 0.00005 2.06053 A76 2.10189 0.00001 0.00009 -0.00012 -0.00004 2.10185 A77 2.12082 -0.00001 -0.00002 0.00001 -0.00002 2.12080 A78 2.08085 -0.00001 0.00004 -0.00011 -0.00007 2.08078 A79 2.12048 -0.00001 -0.00004 0.00003 0.00000 2.12048 A80 2.08185 0.00002 0.00000 0.00007 0.00007 2.08192 A81 2.08076 -0.00005 -0.00002 -0.00008 -0.00010 2.08066 A82 2.05049 0.00002 0.00006 -0.00005 0.00000 2.05049 A83 2.15193 0.00003 -0.00003 0.00013 0.00010 2.15203 A84 3.13793 0.00030 0.00211 0.00291 0.00502 3.14295 A85 3.14290 -0.00006 -0.00102 0.00191 0.00089 3.14379 D1 -0.00018 0.00006 0.00056 0.00104 0.00160 0.00142 D2 3.11437 0.00003 -0.00014 0.00103 0.00089 3.11526 D3 0.00737 -0.00006 -0.00055 -0.00111 -0.00166 0.00572 D4 -3.11345 -0.00002 -0.00031 -0.00031 -0.00061 -3.11406 D5 1.27421 0.00002 -0.00029 0.00157 0.00128 1.27549 D6 -0.82638 0.00000 -0.00017 0.00146 0.00129 -0.82509 D7 -2.92588 -0.00001 -0.00035 0.00169 0.00134 -2.92455 D8 0.00026 0.00000 0.00011 -0.00021 -0.00010 0.00016 D9 3.12428 0.00000 -0.00060 0.00162 0.00102 3.12530 D10 -0.00088 0.00000 -0.00017 0.00035 0.00017 -0.00071 D11 -3.13207 0.00001 0.00021 -0.00013 0.00007 -3.13200 D12 -3.12296 -0.00001 0.00062 -0.00169 -0.00107 -3.12403 D13 0.02904 0.00001 0.00100 -0.00217 -0.00117 0.02787 D14 -1.54075 0.00001 -0.00098 0.00308 0.00210 -1.53864 D15 2.59816 0.00001 -0.00102 0.00313 0.00210 2.60026 D16 0.56139 0.00001 -0.00104 0.00322 0.00219 0.56358 D17 1.57935 0.00001 -0.00185 0.00532 0.00347 1.58283 D18 -0.56493 0.00001 -0.00190 0.00537 0.00347 -0.56146 D19 -2.60170 0.00002 -0.00191 0.00547 0.00356 -2.59814 D20 0.00044 0.00000 -0.00002 0.00001 -0.00001 0.00043 D21 3.13428 0.00000 -0.00005 0.00017 0.00013 3.13441 D22 -0.00095 0.00000 -0.00008 0.00019 0.00011 -0.00084 D23 -3.13464 0.00000 -0.00005 0.00002 -0.00003 -3.13467 D24 0.00106 0.00000 0.00015 -0.00031 -0.00016 0.00089 D25 3.13181 -0.00001 -0.00025 0.00018 -0.00006 3.13174 D26 -0.00710 -0.00004 -0.00041 -0.00067 -0.00108 -0.00818 D27 -3.12128 -0.00001 0.00031 -0.00068 -0.00037 -3.12165 D28 0.01313 -0.00001 -0.00003 -0.00021 -0.00024 0.01289 D29 -3.14120 0.00001 0.00019 0.00008 0.00027 -3.14093 D30 0.94121 0.00001 -0.00081 0.00153 0.00072 0.94193 D31 3.05184 0.00003 -0.00064 0.00126 0.00062 3.05246 D32 -1.11182 -0.00002 -0.00082 0.00118 0.00036 -1.11146 D33 3.06717 0.00001 -0.00087 0.00168 0.00081 3.06798 D34 -1.10539 0.00003 -0.00069 0.00141 0.00071 -1.10468 D35 1.01413 -0.00002 -0.00087 0.00133 0.00045 1.01459 D36 -1.13008 -0.00001 -0.00064 0.00103 0.00039 -1.12969 D37 0.98054 0.00001 -0.00047 0.00076 0.00029 0.98084 D38 3.10007 -0.00003 -0.00065 0.00068 0.00003 3.10010 D39 -1.06162 -0.00003 -0.00061 0.00079 0.00018 -1.06144 D40 1.07379 -0.00001 -0.00049 0.00072 0.00024 1.07403 D41 3.13792 -0.00002 -0.00063 0.00081 0.00018 3.13810 D42 3.11518 -0.00003 -0.00054 0.00074 0.00020 3.11538 D43 -1.03259 -0.00001 -0.00042 0.00066 0.00025 -1.03234 D44 1.03154 -0.00002 -0.00056 0.00075 0.00019 1.03174 D45 1.00195 0.00002 -0.00035 0.00079 0.00044 1.00239 D46 3.13736 0.00005 -0.00022 0.00072 0.00049 3.13786 D47 -1.08169 0.00003 -0.00037 0.00081 0.00044 -1.08125 D48 -0.00823 0.00001 0.00011 -0.00028 -0.00018 -0.00841 D49 -3.13781 0.00001 0.00038 -0.00093 -0.00056 -3.13837 D50 2.07324 0.00001 0.00000 -0.00001 -0.00001 2.07323 D51 -1.05634 0.00001 0.00027 -0.00066 -0.00039 -1.05673 D52 -2.10395 -0.00002 -0.00028 0.00012 -0.00016 -2.10411 D53 1.04965 -0.00002 -0.00001 -0.00053 -0.00054 1.04912 D54 1.01073 0.00001 -0.00037 0.00094 0.00057 1.01130 D55 3.10470 0.00001 -0.00036 0.00096 0.00060 3.10530 D56 -1.08961 -0.00001 -0.00041 0.00088 0.00047 -1.08914 D57 -1.13860 -0.00001 -0.00067 0.00146 0.00079 -1.13781 D58 0.95536 0.00000 -0.00066 0.00148 0.00082 0.95619 D59 3.04424 -0.00002 -0.00071 0.00141 0.00069 3.04493 D60 3.08448 0.00001 -0.00050 0.00130 0.00080 3.08528 D61 -1.10474 0.00002 -0.00049 0.00132 0.00083 -1.10391 D62 0.98414 0.00000 -0.00054 0.00125 0.00070 0.98484 D63 2.35971 0.00002 0.00136 -0.00214 -0.00078 2.35893 D64 -0.81176 -0.00002 0.00058 -0.00214 -0.00155 -0.81332 D65 -1.76492 0.00002 0.00167 -0.00260 -0.00093 -1.76586 D66 1.34679 -0.00001 0.00089 -0.00260 -0.00171 1.34508 D67 0.30052 0.00001 0.00158 -0.00253 -0.00095 0.29957 D68 -2.87094 -0.00002 0.00080 -0.00253 -0.00173 -2.87267 D69 -0.01298 0.00005 0.00045 0.00099 0.00144 -0.01154 D70 -3.14082 0.00003 0.00022 0.00068 0.00089 -3.13993 D71 3.10566 0.00001 0.00018 0.00010 0.00028 3.10595 D72 -0.02218 -0.00001 -0.00005 -0.00021 -0.00026 -0.02244 D73 2.88015 0.00000 -0.00056 0.00104 0.00048 2.88063 D74 -0.26330 0.00000 -0.00052 0.00102 0.00051 -0.26279 D75 -0.27590 0.00002 -0.00032 0.00137 0.00105 -0.27485 D76 2.86383 0.00002 -0.00027 0.00136 0.00108 2.86491 D77 3.13033 0.00000 0.00005 0.00002 0.00007 3.13040 D78 -0.02901 0.00001 0.00003 0.00016 0.00019 -0.02883 D79 -0.00943 0.00000 0.00000 0.00003 0.00004 -0.00939 D80 3.11442 0.00000 -0.00002 0.00017 0.00016 3.11457 D81 -3.13339 0.00000 -0.00004 -0.00004 -0.00008 -3.13347 D82 -0.00037 -0.00001 -0.00005 -0.00013 -0.00019 -0.00055 D83 0.00639 0.00000 0.00000 -0.00005 -0.00005 0.00634 D84 3.13941 -0.00001 -0.00001 -0.00015 -0.00016 3.13925 D85 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13865 0.00000 -0.00002 0.00006 0.00004 3.13869 D87 -3.11799 0.00000 0.00001 -0.00011 -0.00010 -3.11809 D88 0.01457 0.00000 0.00000 -0.00007 -0.00008 0.01450 D89 3.13882 0.00000 -0.00005 0.00002 -0.00003 3.13879 D90 0.00041 0.00000 0.00001 -0.00007 -0.00006 0.00035 D91 0.00623 0.00000 -0.00003 -0.00002 -0.00005 0.00618 D92 -3.13218 0.00000 0.00002 -0.00011 -0.00008 -3.13226 D93 3.14137 0.00000 0.00005 -0.00003 0.00002 3.14139 D94 0.00332 0.00000 0.00004 0.00004 0.00008 0.00340 D95 -0.00340 0.00000 -0.00001 0.00005 0.00005 -0.00335 D96 -3.14145 0.00000 -0.00002 0.00013 0.00011 -3.14134 D97 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 D98 -3.13306 0.00001 0.00001 0.00010 0.00011 -3.13294 D99 3.13797 0.00000 0.00001 -0.00007 -0.00005 3.13792 D100 0.00498 0.00000 0.00002 0.00003 0.00005 0.00503 D101 -3.13021 0.00000 0.00017 -0.00038 -0.00021 -3.13042 D102 0.01173 0.00001 0.00022 -0.00028 -0.00007 0.01167 D103 0.00004 0.00000 -0.00008 0.00024 0.00015 0.00019 D104 -3.14120 0.00001 -0.00004 0.00033 0.00029 -3.14091 D105 -0.00872 0.00000 -0.00033 0.00080 0.00048 -0.00824 D106 3.13075 0.00000 -0.00011 0.00030 0.00019 3.13095 D107 -3.13873 0.00000 -0.00007 0.00018 0.00011 -3.13862 D108 0.00075 0.00000 0.00015 -0.00032 -0.00017 0.00057 D109 3.14087 0.00000 0.00001 -0.00005 -0.00004 3.14083 D110 -0.00073 0.00000 -0.00004 -0.00002 -0.00006 -0.00080 D111 -0.00108 -0.00001 -0.00004 -0.00014 -0.00018 -0.00126 D112 3.14051 -0.00001 -0.00009 -0.00011 -0.00021 3.14030 D113 -3.14096 0.00000 0.00006 -0.00010 -0.00004 -3.14100 D114 0.00061 0.00000 0.00000 0.00000 -0.00001 0.00060 D115 0.00064 0.00000 0.00011 -0.00013 -0.00002 0.00062 D116 -3.14098 0.00000 0.00005 -0.00003 0.00002 -3.14096 D117 0.00014 0.00000 -0.00005 0.00005 0.00000 0.00014 D118 -3.14085 0.00000 -0.00003 -0.00001 -0.00004 -3.14089 D119 -3.14143 0.00000 0.00002 -0.00005 -0.00003 -3.14146 D120 0.00077 0.00000 0.00003 -0.00011 -0.00007 0.00069 D121 3.13866 0.00000 0.00013 -0.00031 -0.00018 3.13848 D122 -0.00085 0.00000 -0.00008 0.00018 0.00010 -0.00075 D123 -0.00352 0.00000 0.00011 -0.00026 -0.00014 -0.00366 D124 3.14015 0.00000 -0.00010 0.00023 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000299 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.008695 0.000006 NO RMS Displacement 0.001771 0.000004 NO Predicted change in Energy=-1.221183D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978613 7.978443 6.707753 2 9 0 -1.991587 10.823975 2.784955 3 9 0 2.388786 9.339318 -0.082774 4 8 0 1.103480 8.427004 4.470457 5 7 0 1.119940 11.245254 5.078429 6 7 0 2.162163 10.970571 5.910910 7 7 0 2.662769 12.727765 4.563428 8 7 0 -0.491275 7.369055 6.503729 9 7 0 3.759243 4.164880 12.005175 10 6 0 3.055273 11.884614 5.560653 11 6 0 1.441280 12.292179 4.287646 12 6 0 -0.096806 10.448855 5.110385 13 6 0 -0.042792 9.199511 4.172976 14 6 0 -1.347241 8.338692 4.379080 15 6 0 -1.370815 7.106172 3.450958 16 6 0 -1.472576 7.889002 5.816071 17 6 0 -2.190945 7.268708 8.070615 18 6 0 -0.870576 7.016803 7.789821 19 6 0 2.975481 4.651227 11.294729 20 6 0 0.118256 6.415568 8.702191 21 6 0 -0.123592 6.331129 10.085509 22 6 0 0.805912 5.751868 10.937722 23 6 0 2.011649 5.246763 10.419137 24 6 0 2.268486 5.332022 9.040189 25 6 0 1.329256 5.910661 8.196371 26 6 0 0.080047 9.647158 2.712990 27 6 0 1.193994 9.283575 1.947701 28 6 0 1.298672 9.707656 0.629036 29 6 0 0.330696 10.492270 0.015850 30 6 0 -0.785276 10.862479 0.765628 31 6 0 -0.887372 10.438346 2.083324 32 1 0 4.019787 11.949115 6.045891 33 1 0 0.766407 12.699754 3.548764 34 1 0 0.926669 7.981950 5.323931 35 1 0 -2.205629 8.971841 4.143009 36 1 0 -2.741226 7.062984 8.976636 37 1 0 -1.038202 6.735309 10.505213 38 1 0 0.609133 5.695117 12.002497 39 1 0 3.197435 4.943000 8.638033 40 1 0 1.526005 5.967989 7.132600 41 1 0 1.970742 8.672003 2.386683 42 1 0 0.448379 10.802661 -1.015824 43 1 0 -1.574562 11.473261 0.342517 44 1 0 -0.936142 11.089940 4.839271 45 1 0 -0.226566 10.124269 6.142947 46 1 0 -0.491585 6.481998 3.624970 47 1 0 -2.266001 6.508142 3.639793 48 1 0 -1.379925 7.412151 2.402382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945666 0.000000 3 F 8.761975 5.442035 0.000000 4 O 4.676556 4.262139 4.818323 0.000000 5 N 5.488614 3.888329 5.646289 2.883130 0.000000 6 N 6.001280 5.200647 6.215833 3.108930 1.361875 7 N 7.679803 5.333892 5.757067 4.575649 2.200769 8 N 2.569013 5.293080 7.453771 2.792256 4.433105 9 N 9.381079 12.744726 13.220115 9.054874 10.250728 10 C 7.278859 5.856642 6.226637 4.117413 2.094477 11 C 6.633301 4.024709 5.358892 3.884212 1.350796 12 C 4.118171 3.023001 5.863287 2.436817 1.454560 13 C 4.066343 2.891935 4.903420 1.413931 2.521281 14 C 2.865985 3.022093 5.904853 2.454013 3.876103 15 C 3.735316 3.827660 5.622170 2.984311 5.097502 16 C 1.752496 4.251012 7.197910 2.955704 4.304612 17 C 1.726713 6.373215 9.578053 5.015577 5.977295 18 C 2.557234 6.387481 8.831493 4.111416 5.403110 19 C 8.219608 11.627160 12.319496 8.020697 9.250222 20 C 4.001370 7.674580 9.533059 4.787913 6.120530 21 C 4.719536 8.773435 10.897486 6.117778 7.125015 22 C 6.096959 10.000994 11.697291 7.005028 8.037862 23 C 6.792581 10.267031 11.277472 6.806284 8.080854 24 C 6.322646 9.350814 9.965005 5.640798 7.209786 25 C 5.004942 8.028205 9.023443 4.501710 6.182496 26 C 5.300768 2.383641 3.638865 2.371683 3.038189 27 C 6.463135 3.636173 2.356579 2.665746 3.695285 28 C 7.631261 4.089004 1.353032 4.053971 4.710971 29 C 7.877336 3.629183 2.361093 4.970518 5.178765 30 C 6.959686 2.352520 3.621391 4.819200 4.730393 31 C 5.640014 1.363923 4.078364 3.702349 3.694733 32 H 8.073530 6.930819 6.857968 4.836538 3.136959 33 H 6.804055 3.421766 5.206987 4.384009 2.140194 34 H 4.143211 4.799971 5.763045 0.978649 3.278228 35 H 2.856965 2.306627 6.253074 3.369610 4.135557 36 H 2.458098 7.283126 10.656999 6.078483 6.898985 37 H 4.441990 8.787975 11.429373 6.623210 7.378832 38 H 6.791157 10.864254 12.747593 8.027403 8.888625 39 H 7.147270 9.786232 9.799694 5.821651 7.530284 40 H 4.951162 7.406488 8.010734 3.648601 5.677502 41 H 6.606723 4.526550 2.591966 2.270304 3.819815 42 H 8.909215 4.516614 2.603294 6.014331 6.147097 43 H 7.396035 2.561441 4.521362 5.787182 5.453548 44 H 4.164652 2.324847 6.192443 3.374509 2.075763 45 H 3.535157 3.857590 6.798221 2.728911 2.050094 46 H 4.234172 4.669946 5.496196 2.653701 5.234326 47 H 3.475914 4.408227 6.598493 3.965531 5.997875 48 H 4.627386 3.487267 4.908478 3.387353 5.301248 6 7 8 9 10 6 N 0.000000 7 N 2.270252 0.000000 8 N 4.512548 6.513719 0.000000 9 N 9.274058 11.397581 7.655034 0.000000 10 C 1.325066 1.363606 5.818735 10.080760 0.000000 11 C 2.213889 1.325830 5.734366 11.444920 2.095622 12 C 2.452748 3.620476 3.403261 10.094334 3.492814 13 C 3.319472 4.463304 2.997352 10.057153 4.328214 14 C 4.646419 5.947951 2.487370 10.082372 5.775103 15 C 5.785057 7.007831 3.187807 10.399198 6.846501 16 C 4.766172 6.487205 1.306205 8.918858 6.044136 17 C 6.108819 8.103098 2.313888 7.779412 7.424911 18 C 5.325420 7.450451 1.386356 6.880254 6.639056 19 C 8.341529 10.518492 6.508354 1.164281 9.230812 20 C 5.719865 7.965408 2.472630 5.406671 6.957427 21 C 6.646531 8.897985 3.747216 4.842950 7.837136 22 C 7.371779 9.630300 4.894720 3.518544 8.460678 23 C 7.287574 9.522535 5.108734 2.596165 8.291868 24 C 6.449567 8.654123 4.266077 3.517914 7.460741 25 C 5.614246 7.838969 2.882062 4.843509 6.753833 26 C 4.038976 4.425461 4.459358 11.398972 4.686936 27 C 4.414786 4.567468 5.221390 11.572999 4.825265 28 C 5.498978 5.144050 6.571528 12.891598 5.669712 29 C 6.191509 5.578213 7.247254 13.983373 6.332992 30 C 5.930683 5.458166 6.724303 13.850556 6.227908 31 C 4.922737 4.898555 5.396056 12.624996 5.452335 32 H 2.103933 2.155340 6.444862 9.806898 1.081620 33 H 3.243138 2.150933 6.223339 12.381923 3.154530 34 H 3.286768 5.110300 1.943741 8.199544 4.451716 35 H 5.118399 6.163198 3.328803 10.977259 6.178273 36 H 6.979336 8.987174 3.357265 7.734802 8.277467 37 H 7.020498 9.214744 4.088109 5.645571 8.229249 38 H 8.206689 10.441039 5.852300 3.502118 9.262333 39 H 6.696313 8.802888 4.903833 3.501249 7.594504 40 H 5.188743 7.320344 2.535327 5.655134 6.310002 41 H 4.211916 4.654710 4.970842 10.771642 4.644477 42 H 7.137569 6.303776 8.319632 14.985605 7.156575 43 H 6.724791 6.111042 7.481881 14.760741 6.988099 44 H 3.280573 3.963675 4.100405 11.016046 4.133195 45 H 2.544817 4.197776 2.791316 9.261032 3.769396 46 H 5.693434 7.059763 3.012329 9.678141 6.746505 47 H 6.684301 7.989342 3.477492 10.572325 7.804621 48 H 6.125235 7.019205 4.196737 11.365274 7.046175 11 12 13 14 15 11 C 0.000000 12 C 2.537804 0.000000 13 C 3.432231 1.562854 0.000000 14 C 4.838829 2.559528 1.576412 0.000000 15 C 5.958406 3.943391 2.582058 1.543073 0.000000 16 C 5.496782 2.990583 2.541944 1.510918 2.493379 17 C 7.262174 4.823040 4.851201 3.934988 4.694706 18 C 6.740883 4.422339 4.304766 3.688869 4.368519 19 C 10.480322 9.016516 8.973084 8.950393 9.297408 20 C 7.468143 5.405065 5.318841 4.953320 5.501792 21 C 8.461569 6.458192 6.572076 6.171787 6.795110 22 C 9.348950 7.538863 7.639917 7.371806 7.913528 23 C 9.357264 7.725943 7.671993 7.571292 7.965801 24 C 8.468454 6.871677 6.632438 6.621139 6.901566 25 C 7.484280 5.670288 5.374640 5.256490 5.589148 26 C 3.365803 2.534068 1.532004 2.554426 3.017650 27 C 3.819449 3.609240 2.547264 3.641742 3.684984 28 C 4.481687 4.751760 3.823251 4.789337 4.675160 29 C 4.766688 5.112625 4.369487 5.146956 5.114760 30 C 4.405247 4.418369 3.863517 4.443235 4.654428 31 C 3.703829 3.128610 2.571900 3.144920 3.634216 32 H 3.139716 4.480211 5.250969 6.679700 7.697166 33 H 1.080517 2.872341 3.646388 4.916889 5.988777 34 H 4.462822 2.679314 1.935719 2.488107 3.090866 35 H 4.934117 2.750368 2.174993 1.092445 2.157909 36 H 8.174623 5.779704 5.909437 4.970729 5.693243 37 H 8.699699 6.616707 6.867340 6.340019 7.071823 38 H 10.184921 8.402237 8.602743 8.302552 8.890449 39 H 8.718967 7.321938 6.968048 7.093905 7.242511 40 H 6.935151 5.176971 4.654378 4.632240 4.820945 41 H 4.123065 3.853636 2.742887 3.884553 3.840639 42 H 5.597437 6.160587 5.452979 6.196804 6.076647 43 H 5.032889 5.095658 4.710485 5.115763 5.364269 44 H 2.720626 1.090403 2.194480 2.819600 4.241081 45 H 3.305100 1.090128 2.183973 2.748714 4.202978 46 H 6.159002 4.254206 2.808310 2.179024 1.092208 47 H 6.900633 4.732575 3.531347 2.177517 1.093004 48 H 5.943743 4.266291 2.849137 2.183318 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.446178 0.000000 18 C 2.240274 1.373199 0.000000 19 C 7.764284 6.628580 5.715985 0.000000 20 C 3.609909 2.541484 1.473666 4.242392 0.000000 21 C 4.740762 3.035259 2.509644 3.726733 1.406836 22 C 5.999180 4.416136 3.784171 2.458840 2.431248 23 C 6.348974 5.221648 4.284106 1.431886 2.810506 24 C 5.561351 4.957555 3.775661 2.458918 2.431420 25 C 4.174916 3.775171 2.495615 3.727741 1.406167 26 C 3.889841 6.286380 5.796264 10.343555 6.805525 27 C 4.900991 7.280630 6.597808 10.582971 7.416590 28 C 6.155700 8.573388 7.951300 11.922088 8.798128 29 C 6.608431 9.034892 8.599800 12.974043 9.597768 30 C 5.900925 8.261593 8.008482 12.790032 9.142232 31 C 4.557962 6.898808 6.653672 11.543932 7.810469 32 H 6.833988 8.036100 7.161329 9.049864 7.273102 33 H 5.770361 7.660896 7.277514 11.386781 8.152846 34 H 2.450963 4.215744 3.200345 7.137351 3.810475 35 H 2.123450 4.281000 4.347847 9.831516 5.720237 36 H 3.504418 1.079818 2.215851 6.623509 2.944674 37 H 4.848478 2.746015 2.735085 4.590903 2.165760 38 H 6.886110 5.077039 4.656504 2.681463 3.413507 39 H 6.200919 5.896229 4.644226 2.681870 3.413783 40 H 3.796713 4.048143 2.697323 4.599801 2.155389 41 H 4.922421 7.183032 6.325083 9.824939 6.957646 42 H 7.671653 10.100407 9.675316 13.992001 10.667491 43 H 6.543478 8.819392 8.707350 13.681885 9.916150 44 H 3.389382 5.159256 5.029960 9.921228 6.154970 45 H 2.579886 3.965970 3.575373 8.169955 4.519192 46 H 2.782612 4.823950 4.216117 8.613796 5.114146 47 H 2.696753 4.496251 4.407798 9.461465 5.596528 48 H 3.448077 5.727756 5.425885 10.279402 6.551741 21 22 23 24 25 21 C 0.000000 22 C 1.387728 0.000000 23 C 2.417935 1.406365 0.000000 24 C 2.795165 2.432288 1.405252 0.000000 25 C 2.420000 2.795373 2.418080 1.388886 0.000000 26 C 8.086504 9.129424 9.081810 7.965118 6.751993 27 C 8.756534 9.666646 9.419641 8.189791 7.102163 28 C 10.141432 11.052605 10.782114 9.530697 8.466561 29 C 10.905022 11.915727 11.771548 10.574587 9.429167 30 C 10.384177 11.494421 11.513005 10.410560 9.176474 31 C 9.027046 10.160249 10.239269 9.188686 7.923554 32 H 8.065226 8.524369 8.251025 7.471197 6.951722 33 H 9.169543 10.142553 10.212724 9.311040 8.246747 34 H 5.147900 6.041729 5.883838 4.757432 3.564158 35 H 6.827996 8.099736 8.429200 7.566264 6.188374 36 H 2.935510 4.259939 5.288600 5.300706 4.301800 37 H 1.084446 2.134239 3.394815 3.879394 3.408174 38 H 2.148544 1.084292 2.162198 3.414756 3.879643 39 H 3.879602 3.414999 2.161179 1.084441 2.149774 40 H 3.401869 3.878685 3.399610 2.143508 1.083331 41 H 8.314917 9.110669 8.732368 7.450722 6.464440 42 H 11.981708 12.981741 12.808987 11.591551 10.467671 43 H 11.111827 12.274337 12.376124 11.319599 10.052745 44 H 7.129483 8.289806 8.600412 7.814792 6.574731 45 H 5.471956 6.570675 6.861885 6.130654 4.938788 46 H 6.472770 7.462770 7.345250 6.185874 4.953746 47 H 6.794740 7.954141 8.114732 7.149063 5.834831 48 H 7.859861 8.965849 8.969952 7.854827 6.569965 26 27 28 29 30 26 C 0.000000 27 C 1.399549 0.000000 28 C 2.414864 1.389129 0.000000 29 C 2.837535 2.436858 1.388738 0.000000 30 C 2.453162 2.794234 2.386443 1.394495 0.000000 31 C 1.399413 2.384109 2.725371 2.400218 1.388033 32 H 5.650556 5.646713 6.463042 7.217561 7.221535 33 H 3.238511 3.796909 4.214352 4.188593 3.678198 34 H 3.210405 3.628308 5.015824 5.901917 5.657414 35 H 2.779447 4.058817 5.016927 5.077214 4.122938 36 H 7.339673 8.356010 9.643520 10.074344 9.256487 37 H 8.393336 9.203660 10.575192 11.225657 10.580974 38 H 10.109080 10.691960 12.080213 12.913943 12.446414 39 H 8.182503 8.222829 9.510588 10.646814 10.624358 40 H 5.929590 6.163320 7.505540 8.517395 8.356816 41 H 2.152239 1.081695 2.147924 3.409395 3.875776 42 H 3.921085 3.412630 2.151186 1.083763 2.167730 43 H 3.419286 3.877659 3.384513 2.167733 1.083997 44 H 2.763210 4.020151 4.962981 5.022697 4.082776 45 H 3.476529 4.508309 5.736125 6.163383 5.456434 46 H 3.343159 3.674675 4.752421 5.457488 5.239342 47 H 4.026950 4.747396 5.657601 5.979054 5.423433 48 H 2.687611 3.214657 3.948288 4.255455 3.864885 31 32 33 34 35 31 C 0.000000 32 H 6.485720 0.000000 33 H 3.161718 4.169362 0.000000 34 H 4.452658 5.082027 5.043270 0.000000 35 H 2.851446 7.158276 4.804526 3.490809 0.000000 36 H 7.896049 8.841653 8.575457 5.257395 5.224418 37 H 9.201274 8.523647 9.339347 5.679833 6.844165 38 H 11.096294 9.285806 10.979767 7.066376 8.968353 39 H 9.478855 7.515392 9.590506 5.037347 8.101228 40 H 7.162658 6.570673 7.664041 2.772458 5.646758 41 H 3.373546 5.322391 4.361610 3.192756 4.540558 42 H 3.394359 7.996069 4.953339 6.955406 6.083520 43 H 2.138618 8.003227 4.155050 6.577225 4.593374 44 H 2.832348 5.172557 2.674993 3.655757 2.565682 45 H 4.125027 4.622877 3.787995 2.567152 3.040483 46 H 4.264506 7.490173 6.344198 2.673532 3.066860 47 H 4.446316 8.654745 6.894915 3.898920 2.515290 48 H 3.082574 7.938267 5.820625 3.765700 2.478750 36 37 38 39 40 36 H 0.000000 37 H 2.311755 0.000000 38 H 4.717182 2.457147 0.000000 39 H 6.314799 4.963804 4.310986 0.000000 40 H 4.775851 4.305631 4.962964 2.471965 0.000000 41 H 8.259483 8.872150 10.157741 7.381708 5.480256 42 H 11.135888 12.308028 13.985332 11.622818 9.535834 43 H 9.765226 11.225695 13.195097 11.585847 9.275061 44 H 6.049172 7.146756 9.099659 8.324778 6.128288 45 H 4.870808 5.583293 7.392571 6.692891 4.617963 46 H 5.834275 6.906569 8.486090 6.411567 4.079012 47 H 5.386611 6.978043 8.880440 7.568435 5.183703 48 H 6.722787 8.138228 9.953228 8.119869 5.736287 41 42 43 44 45 41 H 0.000000 42 H 4.293524 0.000000 43 H 4.959319 2.527268 0.000000 44 H 4.506838 6.023418 4.557994 0.000000 45 H 4.587675 7.222449 6.105887 1.770760 0.000000 46 H 3.520302 6.410041 6.071247 4.785947 4.435830 47 H 4.919611 6.890974 6.000210 4.919364 4.847830 48 H 3.579727 5.149989 4.557799 4.434129 4.762105 46 47 48 46 H 0.000000 47 H 1.774671 0.000000 48 H 1.774557 1.770184 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): 0.2268207 0.0712600 0.0648401 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 3103.2232461998 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000611 0.000541 -0.000853 Rot= 1.000000 -0.000022 -0.000009 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3699 3597. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 5.54D-15 for 3661 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406080 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000014576 0.000027140 0.000026496 2 9 0.000033918 -0.000015796 -0.000010002 3 9 0.000071465 -0.000025777 -0.000038235 4 8 0.000065649 -0.000046187 0.000052265 5 7 0.000039849 0.000106777 -0.000051202 6 7 0.000004060 -0.000005598 0.000021452 7 7 0.000057988 0.000071606 -0.000016140 8 7 -0.000030254 0.000004145 0.000032739 9 7 0.000038207 0.000040150 0.000096492 10 6 -0.000014677 -0.000059233 0.000021697 11 6 -0.000046375 -0.000060315 -0.000010364 12 6 -0.000053566 -0.000051893 0.000027508 13 6 -0.000030650 0.000023086 -0.000074106 14 6 -0.000080501 -0.000017569 -0.000027361 15 6 0.000013732 -0.000004494 -0.000007485 16 6 0.000040822 -0.000020126 -0.000010619 17 6 -0.000003939 -0.000011453 -0.000057191 18 6 0.000027459 0.000000120 0.000030853 19 6 -0.000033626 -0.000103159 -0.000173293 20 6 -0.000004798 0.000004227 -0.000018200 21 6 -0.000032898 0.000010446 -0.000014325 22 6 0.000033411 -0.000011575 0.000037303 23 6 -0.000035286 0.000059326 0.000073621 24 6 0.000069881 -0.000030088 0.000002236 25 6 -0.000027116 0.000017818 0.000008422 26 6 -0.000058186 0.000017117 0.000014872 27 6 0.000012562 0.000016499 -0.000015615 28 6 -0.000067448 0.000027718 0.000065531 29 6 -0.000005729 -0.000010982 -0.000012238 30 6 -0.000003120 0.000009348 -0.000015708 31 6 -0.000003949 0.000018980 0.000057925 32 1 -0.000000765 -0.000002236 -0.000006098 33 1 -0.000014027 -0.000009535 0.000019350 34 1 0.000044591 0.000003470 -0.000016311 35 1 0.000011324 0.000004671 0.000020783 36 1 -0.000002757 0.000010126 -0.000012813 37 1 0.000012802 -0.000014462 -0.000005119 38 1 0.000002000 0.000002774 -0.000019016 39 1 -0.000018518 0.000007595 0.000003655 40 1 -0.000003807 -0.000008474 0.000007285 41 1 0.000001494 -0.000012446 -0.000013495 42 1 -0.000006915 0.000002794 0.000001621 43 1 0.000012219 -0.000002915 0.000000281 44 1 0.000029790 0.000002135 -0.000011113 45 1 -0.000002605 0.000020270 -0.000006193 46 1 -0.000015261 -0.000003072 -0.000009405 47 1 0.000000014 0.000013483 0.000000841 48 1 -0.000011894 0.000005564 0.000028415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173293 RMS 0.000036118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135528 RMS 0.000023150 Search for a local minimum. Step number 10 out of a maximum of 270 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= -7.73D-07 DEPred=-1.22D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-02 DXNew= 3.5676D-01 3.2995D-02 Trust test= 6.33D-01 RLast= 1.10D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00183 0.00232 0.00338 0.00713 0.00877 Eigenvalues --- 0.00903 0.01085 0.01203 0.01501 0.01557 Eigenvalues --- 0.01728 0.01742 0.01891 0.02017 0.02020 Eigenvalues --- 0.02082 0.02092 0.02101 0.02121 0.02128 Eigenvalues --- 0.02129 0.02133 0.02158 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02244 0.02311 0.02427 0.02446 0.02501 Eigenvalues --- 0.02880 0.04345 0.04431 0.04956 0.05091 Eigenvalues --- 0.05430 0.05512 0.05583 0.05962 0.06147 Eigenvalues --- 0.07020 0.07969 0.08026 0.09682 0.12741 Eigenvalues --- 0.15689 0.15944 0.15987 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16022 0.16066 0.16544 0.17770 Eigenvalues --- 0.18263 0.19086 0.20477 0.22019 0.22046 Eigenvalues --- 0.22382 0.22906 0.22985 0.23358 0.23652 Eigenvalues --- 0.23854 0.24226 0.24617 0.24810 0.24997 Eigenvalues --- 0.25000 0.25012 0.25039 0.25259 0.25716 Eigenvalues --- 0.26651 0.27861 0.28214 0.28615 0.29058 Eigenvalues --- 0.30003 0.31933 0.32274 0.34289 0.34428 Eigenvalues --- 0.34482 0.34575 0.34791 0.34938 0.35219 Eigenvalues --- 0.35309 0.35384 0.35393 0.35421 0.35465 Eigenvalues --- 0.35527 0.35702 0.35810 0.35913 0.35952 Eigenvalues --- 0.37176 0.38136 0.40538 0.41148 0.41866 Eigenvalues --- 0.42428 0.42535 0.44423 0.44775 0.45107 Eigenvalues --- 0.46039 0.46076 0.46198 0.46387 0.46693 Eigenvalues --- 0.47173 0.47489 0.48157 0.49067 0.50686 Eigenvalues --- 0.51170 0.52091 0.52795 0.54355 0.58461 Eigenvalues --- 0.62033 0.63503 1.25474 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.25095732D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66461 0.23228 0.04198 0.03737 0.02376 Iteration 1 RMS(Cart)= 0.00174930 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31174 0.00000 0.00005 -0.00011 -0.00005 3.31169 R2 3.26301 -0.00003 -0.00002 -0.00006 -0.00008 3.26294 R3 2.57744 -0.00004 -0.00004 0.00000 -0.00004 2.57740 R4 2.55686 0.00009 0.00010 -0.00003 0.00006 2.55692 R5 2.67194 0.00012 0.00008 0.00011 0.00019 2.67213 R6 1.84938 -0.00002 0.00005 -0.00014 -0.00009 1.84929 R7 2.57357 0.00000 0.00001 -0.00004 -0.00003 2.57355 R8 2.55263 -0.00005 -0.00007 0.00006 -0.00001 2.55262 R9 2.74872 0.00004 0.00003 0.00008 0.00011 2.74883 R10 2.50401 -0.00002 0.00000 -0.00001 -0.00001 2.50400 R11 2.57684 0.00005 -0.00001 0.00010 0.00009 2.57693 R12 2.50546 0.00006 0.00006 -0.00002 0.00004 2.50550 R13 2.46837 0.00002 -0.00005 0.00012 0.00007 2.46844 R14 2.61983 0.00001 0.00001 0.00000 0.00001 2.61984 R15 2.20017 0.00007 -0.00001 0.00006 0.00005 2.20023 R16 2.04397 -0.00001 0.00001 -0.00005 -0.00003 2.04393 R17 2.04188 -0.00001 0.00002 -0.00007 -0.00005 2.04183 R18 2.95337 0.00001 0.00000 0.00002 0.00002 2.95339 R19 2.06056 -0.00002 0.00003 -0.00011 -0.00008 2.06048 R20 2.06004 -0.00001 0.00002 -0.00008 -0.00006 2.05998 R21 2.97899 0.00006 -0.00014 0.00037 0.00024 2.97922 R22 2.89507 -0.00003 -0.00006 0.00008 0.00002 2.89509 R23 2.91598 -0.00001 0.00002 -0.00007 -0.00005 2.91594 R24 2.85522 0.00001 0.00002 -0.00004 -0.00002 2.85520 R25 2.06442 -0.00001 0.00005 -0.00012 -0.00008 2.06434 R26 2.06397 -0.00001 0.00003 -0.00009 -0.00006 2.06392 R27 2.06548 -0.00001 0.00004 -0.00012 -0.00008 2.06540 R28 2.06423 -0.00003 0.00001 -0.00008 -0.00008 2.06416 R29 2.59497 0.00000 0.00000 0.00000 0.00000 2.59497 R30 2.04056 -0.00001 0.00002 -0.00006 -0.00005 2.04051 R31 2.78482 0.00001 -0.00002 0.00006 0.00004 2.78486 R32 2.70587 -0.00002 0.00004 -0.00012 -0.00008 2.70579 R33 2.65854 0.00001 -0.00002 0.00007 0.00005 2.65858 R34 2.65727 -0.00001 -0.00006 0.00012 0.00006 2.65733 R35 2.62243 0.00004 0.00004 -0.00004 0.00001 2.62243 R36 2.04931 -0.00002 0.00002 -0.00010 -0.00007 2.04923 R37 2.65764 -0.00001 -0.00004 0.00008 0.00004 2.65768 R38 2.04901 -0.00002 0.00000 -0.00006 -0.00005 2.04896 R39 2.65554 0.00000 -0.00002 0.00005 0.00003 2.65557 R40 2.62461 0.00003 0.00004 -0.00004 0.00000 2.62461 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00005 2.04925 R42 2.04720 -0.00001 0.00002 -0.00007 -0.00005 2.04715 R43 2.64476 0.00002 0.00001 0.00000 0.00002 2.64478 R44 2.64451 -0.00003 0.00000 -0.00007 -0.00006 2.64445 R45 2.62507 -0.00002 -0.00003 0.00002 -0.00001 2.62506 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62433 0.00000 -0.00003 0.00006 0.00003 2.62437 R48 2.63521 0.00000 0.00003 -0.00007 -0.00004 2.63518 R49 2.04801 0.00000 0.00000 -0.00002 -0.00002 2.04800 R50 2.62300 0.00002 0.00002 0.00000 0.00002 2.62302 R51 2.04846 -0.00001 0.00002 -0.00007 -0.00005 2.04841 A1 1.55940 -0.00001 -0.00004 0.00002 -0.00002 1.55938 A2 1.86030 0.00007 0.00004 0.00026 0.00030 1.86060 A3 1.90935 0.00003 0.00003 0.00003 0.00006 1.90941 A4 2.11333 -0.00002 -0.00010 0.00013 0.00003 2.11336 A5 2.26037 -0.00001 0.00006 -0.00015 -0.00008 2.26029 A6 1.78759 -0.00001 -0.00004 -0.00001 -0.00004 1.78755 A7 1.78663 -0.00004 -0.00004 -0.00002 -0.00006 1.78657 A8 1.96490 0.00001 0.00004 -0.00008 -0.00004 1.96486 A9 2.01067 0.00002 0.00004 0.00001 0.00005 2.01072 A10 2.12185 -0.00001 0.00000 -0.00004 -0.00004 2.12181 A11 2.15063 -0.00001 -0.00004 0.00003 -0.00001 2.15063 A12 1.93053 0.00000 0.00001 -0.00001 0.00000 1.93053 A13 2.14610 -0.00002 0.00004 -0.00017 -0.00013 2.14597 A14 2.20650 0.00002 -0.00005 0.00018 0.00013 2.20663 A15 1.97752 0.00001 -0.00003 0.00009 0.00007 1.97758 A16 1.89287 -0.00002 -0.00004 -0.00013 -0.00017 1.89270 A17 1.85814 0.00000 -0.00015 0.00037 0.00022 1.85836 A18 1.92566 0.00000 0.00009 -0.00022 -0.00013 1.92553 A19 1.91158 0.00001 0.00003 0.00006 0.00009 1.91167 A20 1.89541 0.00000 0.00010 -0.00017 -0.00008 1.89533 A21 1.91620 0.00001 -0.00008 0.00016 0.00008 1.91628 A22 1.92302 0.00003 0.00012 0.00008 0.00021 1.92323 A23 1.87040 -0.00001 -0.00009 0.00034 0.00025 1.87065 A24 1.90657 -0.00001 -0.00007 -0.00004 -0.00011 1.90647 A25 1.91856 -0.00003 0.00006 -0.00037 -0.00030 1.91826 A26 1.92890 0.00001 0.00005 -0.00017 -0.00012 1.92879 A27 1.94998 0.00000 0.00011 -0.00006 0.00005 1.95004 A28 1.93426 0.00004 0.00012 -0.00009 0.00003 1.93428 A29 1.88122 -0.00002 -0.00015 0.00016 0.00001 1.88122 A30 1.91033 -0.00001 -0.00011 0.00028 0.00017 1.91051 A31 1.89753 0.00001 0.00004 -0.00011 -0.00007 1.89746 A32 1.88897 -0.00002 -0.00001 -0.00019 -0.00020 1.88877 A33 1.92660 0.00003 0.00000 0.00018 0.00018 1.92677 A34 1.92370 -0.00001 0.00002 -0.00014 -0.00012 1.92358 A35 1.93239 -0.00002 -0.00001 -0.00009 -0.00009 1.93230 A36 1.89558 0.00000 -0.00002 0.00004 0.00002 1.89560 A37 1.89624 0.00000 0.00001 0.00005 0.00006 1.89630 A38 1.88838 0.00001 0.00000 -0.00005 -0.00005 1.88833 A39 1.98020 0.00000 0.00000 0.00003 0.00003 1.98023 A40 2.14124 -0.00009 -0.00018 0.00012 -0.00006 2.14118 A41 2.16139 0.00009 0.00018 -0.00016 0.00002 2.16140 A42 1.93117 0.00003 0.00005 0.00001 0.00006 1.93123 A43 2.10376 -0.00003 -0.00002 -0.00008 -0.00010 2.10366 A44 2.24801 -0.00001 -0.00002 0.00006 0.00004 2.24804 A45 1.98904 -0.00003 -0.00006 0.00003 -0.00003 1.98901 A46 2.08796 0.00003 0.00002 0.00004 0.00006 2.08803 A47 2.20611 0.00000 0.00003 -0.00007 -0.00003 2.20608 A48 2.11519 0.00000 0.00001 -0.00003 -0.00002 2.11517 A49 2.09631 0.00001 0.00002 0.00000 0.00002 2.09634 A50 2.07168 -0.00002 -0.00003 0.00003 0.00000 2.07168 A51 2.11034 0.00000 0.00001 -0.00001 0.00000 2.11035 A52 2.09806 0.00000 -0.00003 0.00008 0.00005 2.09811 A53 2.07465 -0.00001 0.00002 -0.00007 -0.00005 2.07460 A54 2.09177 0.00000 0.00002 -0.00008 -0.00005 2.09172 A55 2.09826 0.00000 0.00002 -0.00006 -0.00004 2.09822 A56 2.09312 0.00000 -0.00004 0.00013 0.00009 2.09322 A57 2.09554 0.00002 0.00004 -0.00005 -0.00001 2.09552 A58 2.09700 -0.00003 0.00001 -0.00010 -0.00009 2.09691 A59 2.09064 0.00001 -0.00005 0.00015 0.00010 2.09074 A60 2.09192 -0.00001 0.00002 -0.00011 -0.00009 2.09183 A61 2.09289 0.00001 -0.00003 0.00013 0.00010 2.09299 A62 2.09836 0.00000 0.00001 -0.00001 -0.00001 2.09836 A63 2.10998 0.00002 0.00002 0.00002 0.00004 2.11002 A64 2.08361 -0.00001 -0.00002 0.00003 0.00001 2.08362 A65 2.08956 -0.00001 0.00000 -0.00005 -0.00005 2.08951 A66 2.10484 0.00001 -0.00005 0.00017 0.00012 2.10495 A67 2.13953 -0.00001 0.00003 -0.00012 -0.00009 2.13944 A68 2.03876 0.00000 0.00002 -0.00005 -0.00003 2.03873 A69 2.09410 0.00000 -0.00002 0.00003 0.00002 2.09411 A70 2.09038 0.00001 0.00003 0.00000 0.00004 2.09041 A71 2.09871 -0.00001 -0.00002 -0.00004 -0.00005 2.09866 A72 2.06804 -0.00001 -0.00003 0.00001 -0.00003 2.06801 A73 2.07498 0.00001 -0.00002 0.00006 0.00004 2.07502 A74 2.14017 0.00000 0.00005 -0.00007 -0.00002 2.14015 A75 2.06053 -0.00001 -0.00004 0.00006 0.00001 2.06054 A76 2.10185 0.00001 0.00005 -0.00004 0.00001 2.10186 A77 2.12080 0.00000 -0.00001 -0.00001 -0.00002 2.12078 A78 2.08078 0.00000 0.00003 -0.00006 -0.00003 2.08076 A79 2.12048 -0.00001 -0.00002 -0.00001 -0.00003 2.12045 A80 2.08192 0.00001 -0.00001 0.00007 0.00006 2.08198 A81 2.08066 -0.00001 0.00003 -0.00012 -0.00009 2.08056 A82 2.05049 0.00002 0.00001 0.00004 0.00005 2.05054 A83 2.15203 0.00000 -0.00004 0.00008 0.00004 2.15208 A84 3.14295 -0.00014 -0.00121 -0.00125 -0.00246 3.14049 A85 3.14379 -0.00012 -0.00056 -0.00284 -0.00340 3.14039 D1 0.00142 -0.00002 -0.00046 0.00074 0.00028 0.00170 D2 3.11526 -0.00002 -0.00041 0.00030 -0.00010 3.11516 D3 0.00572 0.00002 0.00048 -0.00078 -0.00030 0.00541 D4 -3.11406 0.00000 0.00014 -0.00034 -0.00020 -3.11426 D5 1.27549 0.00000 -0.00025 0.00068 0.00044 1.27592 D6 -0.82509 0.00000 -0.00019 0.00058 0.00038 -0.82471 D7 -2.92455 -0.00003 -0.00027 0.00053 0.00026 -2.92429 D8 0.00016 0.00000 0.00007 -0.00019 -0.00011 0.00005 D9 3.12530 -0.00001 -0.00050 0.00082 0.00032 3.12562 D10 -0.00071 0.00000 -0.00011 0.00014 0.00004 -0.00067 D11 -3.13200 0.00001 0.00008 0.00014 0.00022 -3.13177 D12 -3.12403 0.00000 0.00053 -0.00098 -0.00045 -3.12448 D13 0.02787 0.00001 0.00072 -0.00098 -0.00026 0.02760 D14 -1.53864 -0.00001 -0.00087 0.00184 0.00097 -1.53767 D15 2.60026 0.00001 -0.00093 0.00215 0.00122 2.60148 D16 0.56358 0.00001 -0.00095 0.00222 0.00127 0.56485 D17 1.58283 -0.00001 -0.00157 0.00307 0.00151 1.58434 D18 -0.56146 0.00000 -0.00163 0.00338 0.00176 -0.55970 D19 -2.59814 0.00001 -0.00165 0.00346 0.00181 -2.59633 D20 0.00043 0.00001 -0.00002 0.00018 0.00016 0.00059 D21 3.13441 0.00000 -0.00005 0.00014 0.00009 3.13449 D22 -0.00084 -0.00001 -0.00004 -0.00010 -0.00014 -0.00097 D23 -3.13467 0.00000 -0.00001 -0.00005 -0.00006 -3.13474 D24 0.00089 0.00001 0.00009 -0.00003 0.00005 0.00095 D25 3.13174 0.00000 -0.00011 -0.00003 -0.00014 3.13160 D26 -0.00818 0.00001 0.00031 -0.00049 -0.00018 -0.00836 D27 -3.12165 0.00002 0.00026 -0.00005 0.00021 -3.12144 D28 0.01289 0.00000 0.00007 -0.00013 -0.00007 0.01282 D29 -3.14093 0.00000 -0.00005 0.00011 0.00005 -3.14088 D30 0.94193 0.00000 -0.00059 0.00175 0.00115 0.94309 D31 3.05246 0.00004 -0.00053 0.00192 0.00139 3.05385 D32 -1.11146 0.00002 -0.00047 0.00146 0.00099 -1.11047 D33 3.06798 -0.00003 -0.00060 0.00149 0.00089 3.06887 D34 -1.10468 0.00001 -0.00054 0.00166 0.00112 -1.10355 D35 1.01459 -0.00001 -0.00048 0.00120 0.00072 1.01531 D36 -1.12969 -0.00002 -0.00041 0.00117 0.00077 -1.12892 D37 0.98084 0.00002 -0.00035 0.00135 0.00100 0.98184 D38 3.10010 0.00000 -0.00029 0.00089 0.00060 3.10070 D39 -1.06144 -0.00001 -0.00045 0.00011 -0.00034 -1.06178 D40 1.07403 0.00000 -0.00043 0.00036 -0.00007 1.07396 D41 3.13810 0.00000 -0.00046 0.00017 -0.00029 3.13781 D42 3.11538 -0.00003 -0.00039 -0.00012 -0.00050 3.11487 D43 -1.03234 -0.00002 -0.00036 0.00013 -0.00023 -1.03257 D44 1.03174 -0.00002 -0.00040 -0.00005 -0.00045 1.03129 D45 1.00239 0.00001 -0.00045 0.00047 0.00002 1.00241 D46 3.13786 0.00002 -0.00043 0.00072 0.00029 3.13815 D47 -1.08125 0.00001 -0.00046 0.00053 0.00007 -1.08118 D48 -0.00841 0.00002 0.00007 0.00044 0.00051 -0.00790 D49 -3.13837 0.00003 0.00024 0.00038 0.00062 -3.13774 D50 2.07323 0.00001 -0.00004 0.00062 0.00058 2.07380 D51 -1.05673 0.00002 0.00013 0.00057 0.00069 -1.05604 D52 -2.10411 -0.00002 -0.00005 0.00023 0.00017 -2.10394 D53 1.04912 -0.00001 0.00011 0.00017 0.00029 1.04941 D54 1.01130 0.00002 -0.00027 0.00049 0.00022 1.01153 D55 3.10530 0.00002 -0.00028 0.00057 0.00029 3.10559 D56 -1.08914 0.00001 -0.00027 0.00036 0.00009 -1.08905 D57 -1.13781 -0.00002 -0.00042 0.00046 0.00003 -1.13778 D58 0.95619 -0.00002 -0.00043 0.00053 0.00010 0.95629 D59 3.04493 -0.00003 -0.00042 0.00033 -0.00010 3.04484 D60 3.08528 0.00000 -0.00037 0.00059 0.00022 3.08550 D61 -1.10391 0.00001 -0.00038 0.00066 0.00029 -1.10362 D62 0.98484 -0.00001 -0.00037 0.00046 0.00009 0.98493 D63 2.35893 -0.00001 0.00074 -0.00103 -0.00029 2.35864 D64 -0.81332 -0.00001 0.00080 -0.00151 -0.00071 -0.81403 D65 -1.76586 0.00001 0.00089 -0.00098 -0.00008 -1.76594 D66 1.34508 0.00001 0.00095 -0.00146 -0.00051 1.34457 D67 0.29957 0.00000 0.00087 -0.00106 -0.00019 0.29938 D68 -2.87267 0.00000 0.00092 -0.00154 -0.00061 -2.87329 D69 -0.01154 -0.00001 -0.00042 0.00069 0.00028 -0.01127 D70 -3.13993 -0.00001 -0.00029 0.00043 0.00015 -3.13978 D71 3.10595 0.00000 -0.00004 0.00020 0.00015 3.10610 D72 -0.02244 0.00000 0.00009 -0.00006 0.00002 -0.02242 D73 2.88063 0.00001 -0.00033 0.00101 0.00068 2.88131 D74 -0.26279 0.00001 -0.00032 0.00104 0.00071 -0.26208 D75 -0.27485 0.00001 -0.00047 0.00129 0.00082 -0.27403 D76 2.86491 0.00001 -0.00046 0.00131 0.00085 2.86576 D77 3.13040 0.00000 0.00000 0.00011 0.00011 3.13051 D78 -0.02883 0.00000 -0.00003 0.00024 0.00021 -0.02862 D79 -0.00939 0.00000 0.00000 0.00009 0.00008 -0.00931 D80 3.11457 0.00000 -0.00004 0.00022 0.00018 3.11475 D81 -3.13347 0.00000 0.00000 -0.00010 -0.00010 -3.13357 D82 -0.00055 0.00000 0.00002 -0.00021 -0.00019 -0.00074 D83 0.00634 0.00000 0.00001 -0.00008 -0.00007 0.00626 D84 3.13925 0.00000 0.00003 -0.00019 -0.00016 3.13909 D85 0.00611 0.00000 -0.00001 -0.00006 -0.00007 0.00604 D86 3.13869 0.00000 -0.00002 0.00003 0.00001 3.13870 D87 -3.11809 0.00000 0.00003 -0.00019 -0.00016 -3.11825 D88 0.01450 0.00000 0.00002 -0.00010 -0.00009 0.01441 D89 3.13879 0.00000 -0.00002 0.00008 0.00006 3.13885 D90 0.00035 0.00000 0.00001 0.00002 0.00004 0.00039 D91 0.00618 0.00000 -0.00001 -0.00001 -0.00002 0.00616 D92 -3.13226 0.00000 0.00002 -0.00006 -0.00004 -3.13231 D93 3.14139 0.00000 0.00002 -0.00007 -0.00005 3.14134 D94 0.00340 0.00000 0.00000 0.00001 0.00002 0.00342 D95 -0.00335 0.00000 -0.00001 -0.00002 -0.00003 -0.00338 D96 -3.14134 0.00000 -0.00003 0.00007 0.00004 -3.14130 D97 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D98 -3.13294 0.00000 -0.00002 0.00015 0.00013 -3.13281 D99 3.13792 0.00000 0.00002 -0.00004 -0.00002 3.13790 D100 0.00503 0.00000 0.00000 0.00007 0.00007 0.00510 D101 -3.13042 0.00000 0.00011 -0.00006 0.00005 -3.13037 D102 0.01167 0.00001 0.00010 0.00014 0.00024 0.01191 D103 0.00019 0.00000 -0.00005 -0.00001 -0.00006 0.00013 D104 -3.14091 0.00000 -0.00006 0.00019 0.00013 -3.14077 D105 -0.00824 -0.00001 -0.00022 0.00020 -0.00002 -0.00827 D106 3.13095 0.00000 -0.00008 0.00010 0.00002 3.13096 D107 -3.13862 0.00000 -0.00006 0.00014 0.00009 -3.13853 D108 0.00057 0.00001 0.00008 0.00005 0.00013 0.00070 D109 3.14083 0.00000 0.00000 0.00000 0.00001 3.14083 D110 -0.00080 0.00000 -0.00001 -0.00007 -0.00008 -0.00088 D111 -0.00126 0.00000 0.00001 -0.00021 -0.00019 -0.00145 D112 3.14030 -0.00001 0.00000 -0.00028 -0.00028 3.14002 D113 -3.14100 0.00000 0.00003 0.00005 0.00008 -3.14093 D114 0.00060 0.00000 0.00000 -0.00002 -0.00002 0.00059 D115 0.00062 0.00001 0.00004 0.00013 0.00016 0.00078 D116 -3.14096 0.00000 0.00001 0.00006 0.00007 -3.14089 D117 0.00014 0.00000 -0.00001 -0.00009 -0.00010 0.00004 D118 -3.14089 0.00000 0.00000 -0.00012 -0.00012 -3.14101 D119 -3.14146 0.00000 0.00001 -0.00002 -0.00001 -3.14147 D120 0.00069 0.00000 0.00003 -0.00005 -0.00002 0.00067 D121 3.13848 0.00000 0.00008 -0.00009 -0.00001 3.13847 D122 -0.00075 0.00000 -0.00005 0.00000 -0.00005 -0.00079 D123 -0.00366 0.00000 0.00007 -0.00006 0.00001 -0.00365 D124 3.14029 0.00000 -0.00006 0.00004 -0.00003 3.14026 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.009641 0.000006 NO RMS Displacement 0.001749 0.000004 NO Predicted change in Energy=-5.374674D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977840 7.979358 6.708194 2 9 0 -1.990370 10.824428 2.786188 3 9 0 2.388395 9.338752 -0.083455 4 8 0 1.104648 8.426968 4.470904 5 7 0 1.120069 11.246490 5.076926 6 7 0 2.163723 10.972358 5.907771 7 7 0 2.660445 12.731211 4.560902 8 7 0 -0.490827 7.368522 6.504120 9 7 0 3.757279 4.165123 12.008354 10 6 0 3.055315 11.887633 5.556895 11 6 0 1.439056 12.294400 4.286507 12 6 0 -0.095988 10.448989 5.110235 13 6 0 -0.041790 9.199336 4.173230 14 6 0 -1.346431 8.338617 4.379492 15 6 0 -1.370372 7.106143 3.451360 16 6 0 -1.471860 7.889181 5.816544 17 6 0 -2.190493 7.269375 8.071062 18 6 0 -0.870322 7.016482 7.790216 19 6 0 2.974143 4.648614 11.295226 20 6 0 0.118096 6.414579 8.702626 21 6 0 -0.124238 6.329564 10.085849 22 6 0 0.804904 5.749808 10.938128 23 6 0 2.010714 5.244715 10.419647 24 6 0 2.268082 5.330482 9.040811 25 6 0 1.329188 5.909632 8.196973 26 6 0 0.080739 9.646974 2.713202 27 6 0 1.194302 9.283169 1.947444 28 6 0 1.298608 9.707351 0.628787 29 6 0 0.330551 10.492224 0.016024 30 6 0 -0.784974 10.862740 0.766279 31 6 0 -0.886626 10.438538 2.083998 32 1 0 4.020439 11.952794 6.040789 33 1 0 0.762516 12.701757 3.549070 34 1 0 0.928027 7.981719 5.324259 35 1 0 -2.204736 8.971846 4.143531 36 1 0 -2.740893 7.064162 8.977098 37 1 0 -1.038931 6.733568 10.505440 38 1 0 0.607715 5.692629 12.002775 39 1 0 3.197041 4.941449 8.638752 40 1 0 1.526248 5.967256 7.133301 41 1 0 1.970981 8.671190 2.385971 42 1 0 0.447879 10.802647 -1.015671 43 1 0 -1.574197 11.473803 0.343522 44 1 0 -0.935953 11.089287 4.839391 45 1 0 -0.224913 10.124794 6.142993 46 1 0 -0.491421 6.481589 3.625226 47 1 0 -2.265781 6.508527 3.640210 48 1 0 -1.379510 7.412233 2.402860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944861 0.000000 3 F 8.761901 5.442027 0.000000 4 O 4.676807 4.262067 4.818873 0.000000 5 N 5.488902 3.885929 5.646029 2.883957 0.000000 6 N 6.002866 5.198332 6.214011 3.108897 1.361862 7 N 7.679923 5.330620 5.757851 4.577676 2.200780 8 N 2.569046 5.292914 7.454386 2.792815 4.435144 9 N 9.380933 12.744809 13.223166 9.056099 10.254040 10 C 7.280045 5.853730 6.225361 4.118335 2.094424 11 C 6.632731 4.021535 5.360379 3.886240 1.350789 12 C 4.117963 3.021727 5.863378 2.436973 1.454617 13 C 4.066298 2.891673 4.903529 1.414030 2.521393 14 C 2.865905 3.022009 5.904836 2.454373 3.876308 15 C 3.735428 3.827858 5.622080 2.984924 5.097768 16 C 1.752469 4.250598 7.198111 2.956071 4.305421 17 C 1.726673 6.372468 9.578344 5.015886 5.978471 18 C 2.557251 6.387117 8.832150 4.111911 5.405236 19 C 8.219538 11.627158 12.321317 8.021368 9.254016 20 C 4.001388 7.674415 9.534163 4.788577 6.123481 21 C 4.719472 8.773329 10.898774 6.118568 7.128378 22 C 6.096915 10.000972 11.698856 7.005856 8.041550 23 C 6.792556 10.267013 11.279136 6.806999 8.084505 24 C 6.322764 9.350838 9.966591 5.641442 7.213146 25 C 5.005069 8.028156 9.024759 4.502332 6.185506 26 C 5.300548 2.383530 3.638896 2.371987 3.037408 27 C 6.463082 3.636084 2.356586 2.666265 3.695104 28 C 7.631065 4.088963 1.353066 4.054486 4.710282 29 C 7.876870 3.629166 2.361168 4.970962 5.177353 30 C 6.959088 2.352547 3.621444 4.819533 4.728438 31 C 5.639498 1.363903 4.078375 3.702554 3.692862 32 H 8.075242 6.927876 6.855884 4.837130 3.136885 33 H 6.802307 3.418294 5.210424 4.386417 2.140091 34 H 4.143799 4.799984 5.763470 0.978600 3.279754 35 H 2.856609 2.306598 6.252910 3.369879 4.135161 36 H 2.457977 7.282187 10.657249 6.078751 6.900017 37 H 4.441895 8.787902 11.430583 6.624059 7.382175 38 H 6.791018 10.864203 12.749196 8.028241 8.892428 39 H 7.147383 9.786275 9.801382 5.822192 7.533523 40 H 4.951371 7.406492 8.011982 3.649149 5.680139 41 H 6.606895 4.526468 2.591899 2.270929 3.820662 42 H 8.908681 4.516599 2.603386 6.014790 6.145614 43 H 7.395296 2.561543 4.521381 5.787459 5.451224 44 H 4.163338 2.323271 6.192743 3.374578 2.075659 45 H 3.535669 3.856743 6.798226 2.728777 2.050287 46 H 4.234416 4.670234 5.496456 2.654638 5.235323 47 H 3.476046 4.408198 6.598273 3.966139 5.998035 48 H 4.627331 3.487573 4.908191 3.387851 5.300948 6 7 8 9 10 6 N 0.000000 7 N 2.270320 0.000000 8 N 4.515518 6.516521 0.000000 9 N 9.278737 11.403747 7.655374 0.000000 10 C 1.325058 1.363652 5.821917 10.087182 0.000000 11 C 2.213919 1.325853 5.736421 11.449289 2.095623 12 C 2.452809 3.620529 3.404128 10.095478 3.492837 13 C 3.319116 4.463911 2.997760 10.058101 4.328225 14 C 4.646871 5.948348 2.487405 10.082927 5.775566 15 C 5.785448 7.008564 3.187756 10.400218 6.847089 16 C 4.767784 6.488284 1.306244 8.919137 6.045688 17 C 6.111555 8.104595 2.313871 7.779115 7.427506 18 C 5.328976 7.453383 1.386359 6.880234 6.642775 19 C 8.346927 10.525108 6.508349 1.164310 9.237880 20 C 5.724435 7.969772 2.472695 5.406620 6.962557 21 C 6.651815 8.902841 3.747346 4.842210 7.843030 22 C 7.377391 9.635975 4.894851 3.517546 8.467285 23 C 7.292895 9.528623 5.108778 2.596151 8.298548 24 C 6.454270 8.659927 4.266145 3.518817 7.466836 25 C 5.618549 7.843928 2.882111 4.844126 6.759144 26 C 4.037418 4.425087 4.459719 11.400328 4.685642 27 C 4.413313 4.568231 5.221957 11.575196 4.824390 28 C 5.496939 5.143915 6.572042 12.894025 5.667970 29 C 6.189001 5.576503 7.247591 13.985372 6.330304 30 C 5.928050 5.455388 6.724501 13.851873 6.224807 31 C 4.920451 4.896235 5.396215 12.625943 5.449751 32 H 2.103887 2.155362 6.448391 9.814728 1.081603 33 H 3.243097 2.151001 6.224676 12.385564 3.154534 34 H 3.288062 5.112892 1.944538 8.200499 4.453722 35 H 5.118400 6.162549 3.328740 10.977506 6.177988 36 H 6.982121 8.988474 3.357239 7.734285 8.280078 37 H 7.025873 9.219253 4.088293 5.644404 8.235007 38 H 8.212538 10.446857 5.852403 3.500436 9.269207 39 H 6.700587 8.808927 4.903846 3.502965 7.600487 40 H 5.192239 7.324939 2.535351 5.656087 6.314583 41 H 4.211365 4.657194 4.971578 10.774309 4.645001 42 H 7.134913 6.301824 8.319955 14.987797 7.153638 43 H 6.721931 6.107336 7.481978 14.761765 6.984475 44 H 3.280717 3.963275 4.100433 11.016556 4.133085 45 H 2.545442 4.197822 2.792518 9.261641 3.769749 46 H 5.694454 7.061694 3.012422 9.679581 6.748036 47 H 6.684918 7.989817 3.477361 10.573297 7.805288 48 H 6.124818 7.019253 4.196666 11.366435 7.045908 11 12 13 14 15 11 C 0.000000 12 C 2.537801 0.000000 13 C 3.432952 1.562866 0.000000 14 C 4.838988 2.559544 1.576537 0.000000 15 C 5.958890 3.943418 2.582186 1.543047 0.000000 16 C 5.497308 2.990738 2.542064 1.510908 2.493500 17 C 7.262737 4.823213 4.851265 3.934896 4.694772 18 C 6.742820 4.423120 4.305103 3.688869 4.368496 19 C 10.485069 9.017991 8.973725 8.950466 9.297337 20 C 7.471234 5.406253 5.319386 4.953408 5.501781 21 C 8.464959 6.459659 6.572782 6.171917 6.795025 22 C 9.352961 7.540440 7.640679 7.371965 7.913479 23 C 9.361637 7.727387 7.672648 7.571401 7.965781 24 C 8.472712 6.872945 6.633015 6.621289 6.901687 25 C 7.487929 5.671405 5.375151 5.256621 5.589285 26 C 3.365885 2.533817 1.532016 2.554435 3.017685 27 C 3.820816 3.609326 2.547366 3.641752 3.684937 28 C 4.482350 4.751663 3.823325 4.789306 4.675110 29 C 4.765884 5.112220 4.369503 5.146858 5.114706 30 C 4.403177 4.417675 3.863489 4.443168 4.654501 31 C 3.701901 3.127832 2.571821 3.144899 3.634357 32 H 3.139704 4.480216 5.250811 6.680230 7.697793 33 H 1.080491 2.872148 3.647388 4.916732 5.989128 34 H 4.465120 2.679894 1.935976 2.488598 3.091444 35 H 4.933257 2.750143 2.175079 1.092403 2.157803 36 H 8.174901 5.779723 5.909422 4.970587 5.693318 37 H 8.702781 6.618287 6.868128 6.340187 7.071683 38 H 10.188980 8.403884 8.603525 8.302673 8.890307 39 H 8.723442 7.323077 6.968538 7.094024 7.242665 40 H 6.938631 5.177873 4.654794 4.632397 4.821220 41 H 4.125849 3.854159 2.743078 3.884579 3.840451 42 H 5.596504 6.160162 5.452988 6.196675 6.076557 43 H 5.029931 5.094791 4.710428 5.115694 5.364388 44 H 2.720045 1.090358 2.194360 2.818898 4.240376 45 H 3.304924 1.090097 2.184027 2.749212 4.203477 46 H 6.160585 4.254630 2.808669 2.179108 1.092178 47 H 6.900714 4.732464 3.531388 2.177377 1.092962 48 H 5.943737 4.266052 2.849113 2.183199 1.092304 16 17 18 19 20 16 C 0.000000 17 C 2.446108 0.000000 18 C 2.240275 1.373201 0.000000 19 C 7.764288 6.628505 5.715925 0.000000 20 C 3.609970 2.541482 1.473686 4.242312 0.000000 21 C 4.740829 3.035131 2.509667 3.726681 1.406862 22 C 5.999266 4.416056 3.784203 2.458810 2.431273 23 C 6.349022 5.221612 4.284091 1.431842 2.810470 24 C 5.561476 4.957682 3.775734 2.458831 2.431476 25 C 4.175036 3.775302 2.495679 3.727628 1.406201 26 C 3.889875 6.286345 5.796558 10.344396 6.806099 27 C 4.901179 7.280858 6.598373 10.584326 7.417515 28 C 6.155814 8.573506 7.951798 11.923554 8.799024 29 C 6.608370 9.034714 8.600055 12.975236 9.598405 30 C 5.900766 8.261211 8.008538 12.790819 9.142608 31 C 4.557809 6.898449 6.653696 11.544500 7.810759 32 H 6.835831 8.039409 7.165697 9.058415 7.279113 33 H 5.770161 7.660251 7.278450 11.390669 8.154939 34 H 2.451604 4.216340 3.201044 7.137830 3.811205 35 H 2.123262 4.280667 4.347691 9.831472 5.720184 36 H 3.504312 1.079793 2.215851 6.623460 2.944675 37 H 4.848568 2.745793 2.735125 4.590813 2.165780 38 H 6.886141 5.076856 4.656484 2.681524 3.413491 39 H 6.201017 5.896357 4.644267 2.681844 3.413809 40 H 3.796880 4.048342 2.697399 4.599655 2.155405 41 H 4.922755 7.183537 6.325893 9.826610 6.958851 42 H 7.671561 10.100185 9.675554 13.993295 10.668140 43 H 6.543237 8.818838 8.707261 13.682485 9.916361 44 H 3.388614 5.158420 5.029853 9.922143 6.155364 45 H 2.580584 3.966658 3.576521 8.171170 4.520517 46 H 2.782885 4.824200 4.216256 8.613874 5.114293 47 H 2.696840 4.496333 4.407706 9.461255 5.596405 48 H 3.448079 5.727706 5.425818 10.279400 6.551732 21 22 23 24 25 21 C 0.000000 22 C 1.387732 0.000000 23 C 2.417920 1.406385 0.000000 24 C 2.795258 2.432393 1.405269 0.000000 25 C 2.420050 2.795415 2.418030 1.388885 0.000000 26 C 8.087222 9.130264 9.082620 7.965879 6.752637 27 C 8.757624 9.667919 9.420927 8.191008 7.103208 28 C 10.142483 11.053885 10.783466 9.531999 8.467647 29 C 10.905776 11.916705 11.772623 10.575651 9.430024 30 C 10.384635 11.495055 11.513713 10.411288 9.177046 31 C 9.027432 10.160762 10.239796 9.189216 7.923970 32 H 8.072272 8.532328 8.259038 7.478362 6.957856 33 H 9.171732 10.145421 10.216178 9.314594 8.249672 34 H 5.148749 6.042524 5.884418 4.757895 3.564682 35 H 6.827977 8.099753 8.429184 7.566306 6.188389 36 H 2.935276 4.259793 5.288582 5.300900 4.301987 37 H 1.084407 2.134181 3.394758 3.879450 3.408207 38 H 2.148499 1.084264 2.162251 3.414850 3.879658 39 H 3.879671 3.415097 2.161232 1.084417 2.149749 40 H 3.401898 3.878701 3.399535 2.143454 1.083306 41 H 8.316326 9.112276 8.733971 7.452214 6.465744 42 H 11.982468 12.982756 12.810135 11.592695 10.468578 43 H 11.112088 12.274766 12.376647 11.320174 10.053175 44 H 7.130159 8.290670 8.601228 7.815473 6.575185 45 H 5.473575 6.572240 6.863160 6.131705 4.939803 46 H 6.472835 7.462874 7.345385 6.186151 4.954051 47 H 6.794446 7.953889 8.114579 7.149140 5.834943 48 H 7.859784 8.965830 8.969985 7.855000 6.570130 26 27 28 29 30 26 C 0.000000 27 C 1.399558 0.000000 28 C 2.414878 1.389124 0.000000 29 C 2.837538 2.436854 1.388754 0.000000 30 C 2.453172 2.794231 2.386450 1.394476 0.000000 31 C 1.399381 2.384069 2.725348 2.400191 1.388043 32 H 5.648972 5.645301 6.460661 7.214315 7.218080 33 H 3.239629 3.799788 4.216861 4.189397 3.677041 34 H 3.210700 3.628713 5.016233 5.902285 5.657724 35 H 2.779394 4.058716 5.016753 5.076962 4.122746 36 H 7.339545 8.356183 9.643563 10.074037 9.255937 37 H 8.394079 9.204732 10.576187 11.226345 10.581390 38 H 10.109932 10.693258 12.081512 12.914920 12.447027 39 H 8.183242 8.224057 9.511961 10.647972 10.625157 40 H 5.930186 6.164299 7.506586 8.518255 8.357421 41 H 2.152266 1.081691 2.147885 3.409373 3.875769 42 H 3.921080 3.412625 2.151199 1.083754 2.167691 43 H 3.419283 3.877631 3.384485 2.167676 1.083971 44 H 2.763079 4.020374 4.963083 5.022488 4.082200 45 H 3.476377 4.508340 5.736012 6.163058 5.455940 46 H 3.343474 3.674978 4.752724 5.457762 5.239679 47 H 4.026829 4.747238 5.657386 5.978755 5.423232 48 H 2.687510 3.214392 3.948065 4.255307 3.864954 31 32 33 34 35 31 C 0.000000 32 H 6.482936 0.000000 33 H 3.160422 4.169374 0.000000 34 H 4.452889 5.083883 5.045538 0.000000 35 H 2.851364 7.158103 4.803145 3.491228 0.000000 36 H 7.895540 8.845125 8.574371 5.257957 5.223992 37 H 9.201668 8.530572 9.341069 5.680796 6.844185 38 H 11.096795 9.294172 10.982576 7.067186 8.968326 39 H 9.479406 7.522390 9.594486 5.037612 8.101253 40 H 7.163086 6.575806 7.667040 2.772826 5.646815 41 H 3.373518 5.322302 4.365622 3.193221 4.540487 42 H 3.394323 7.992475 4.954037 6.955781 6.083220 43 H 2.138640 7.999265 4.152545 6.577501 4.593195 44 H 2.831625 5.172507 2.673908 3.656022 2.564680 45 H 4.124529 4.623315 3.787372 2.567560 3.040861 46 H 4.264859 7.491722 6.345758 2.674310 3.066834 47 H 4.446218 8.655599 6.894562 3.899580 2.514956 48 H 3.082715 7.937927 5.820751 3.766114 2.478574 36 37 38 39 40 36 H 0.000000 37 H 2.311232 0.000000 38 H 4.716885 2.457034 0.000000 39 H 6.315017 4.963836 4.311093 0.000000 40 H 4.776116 4.305659 4.962953 2.471884 0.000000 41 H 8.259978 8.873540 10.159392 7.383188 5.481440 42 H 11.135527 12.308696 13.986343 11.624088 9.536752 43 H 9.764463 11.225903 13.195488 11.586509 9.275555 44 H 6.048145 7.147517 9.100600 8.325425 6.128594 45 H 4.871322 5.585158 7.394215 6.693702 4.618701 46 H 5.834556 6.906562 8.486100 6.411881 4.079475 47 H 5.386728 6.977620 8.880043 7.568591 5.184028 48 H 6.722732 8.138082 9.953114 8.120095 5.736590 41 42 43 44 45 41 H 0.000000 42 H 4.293497 0.000000 43 H 4.959287 2.527182 0.000000 44 H 4.507408 6.023197 4.557196 0.000000 45 H 4.588041 7.222091 6.105264 1.770651 0.000000 46 H 3.520444 6.410285 6.071588 4.785675 4.436566 47 H 4.919388 6.890620 6.000034 4.918317 4.848345 48 H 3.579253 5.149817 4.557974 4.433301 4.762319 46 47 48 46 H 0.000000 47 H 1.774628 0.000000 48 H 1.774537 1.770084 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): 0.2268575 0.0712319 0.0648272 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 3103.1139614739 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000615 -0.000107 0.000437 Rot= 1.000000 0.000013 0.000001 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1339 714. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 3701. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3662 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406105 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010289 0.000053467 0.000031472 2 9 0.000000597 0.000000417 -0.000024962 3 9 0.000044029 -0.000015368 -0.000027868 4 8 0.000015437 -0.000002986 -0.000041024 5 7 -0.000008677 0.000067910 -0.000020164 6 7 0.000013139 0.000000368 0.000001596 7 7 0.000044144 0.000023806 -0.000007106 8 7 -0.000045793 0.000031396 0.000018311 9 7 -0.000000972 -0.000062665 -0.000034430 10 6 -0.000014093 -0.000025913 0.000012383 11 6 -0.000024603 -0.000056940 0.000021350 12 6 -0.000016108 -0.000054970 0.000013224 13 6 -0.000053014 0.000028030 -0.000033672 14 6 -0.000010028 -0.000006556 -0.000003987 15 6 0.000006639 0.000013236 0.000010560 16 6 0.000090270 -0.000078907 -0.000019317 17 6 -0.000013079 -0.000033894 -0.000055797 18 6 0.000033649 0.000010959 0.000034032 19 6 0.000011300 0.000107322 0.000079854 20 6 0.000008610 0.000003077 -0.000020155 21 6 0.000006917 0.000002139 -0.000037599 22 6 0.000036635 -0.000025475 0.000001755 23 6 -0.000007668 -0.000047095 -0.000035175 24 6 -0.000003960 -0.000016427 0.000023737 25 6 -0.000047553 0.000030594 0.000015916 26 6 -0.000006311 -0.000019526 0.000018676 27 6 0.000006438 0.000001010 -0.000007203 28 6 -0.000061058 0.000018299 0.000052716 29 6 0.000021569 -0.000012624 -0.000013269 30 6 0.000003880 -0.000002702 0.000003382 31 6 -0.000013083 0.000012967 0.000044415 32 1 0.000011092 0.000003293 -0.000001906 33 1 -0.000013384 0.000005620 -0.000001587 34 1 -0.000001546 0.000008467 0.000001354 35 1 0.000003414 0.000029458 -0.000000755 36 1 -0.000007681 0.000003159 0.000003686 37 1 -0.000005930 -0.000000099 0.000002327 38 1 0.000006871 -0.000005922 -0.000000578 39 1 -0.000005707 -0.000001832 0.000004357 40 1 -0.000004370 0.000003153 -0.000011028 41 1 0.000008358 -0.000008743 -0.000002364 42 1 -0.000004307 0.000004045 -0.000004225 43 1 -0.000003734 0.000005305 -0.000002666 44 1 0.000017517 0.000016117 -0.000012120 45 1 0.000012590 0.000005754 0.000018448 46 1 0.000004578 -0.000007923 -0.000000879 47 1 -0.000018951 -0.000010839 0.000005143 48 1 -0.000005777 0.000008037 0.000001141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107322 RMS 0.000027127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000102019 RMS 0.000017047 Search for a local minimum. Step number 11 out of a maximum of 270 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= -2.50D-07 DEPred=-5.37D-07 R= 4.66D-01 Trust test= 4.66D-01 RLast= 6.95D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00158 0.00232 0.00359 0.00674 0.00869 Eigenvalues --- 0.00904 0.01079 0.01213 0.01528 0.01565 Eigenvalues --- 0.01738 0.01797 0.01928 0.02010 0.02022 Eigenvalues --- 0.02084 0.02092 0.02119 0.02127 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02300 0.02396 0.02442 0.02488 0.02818 Eigenvalues --- 0.03222 0.04357 0.04421 0.05039 0.05389 Eigenvalues --- 0.05492 0.05564 0.05854 0.06043 0.06523 Eigenvalues --- 0.07124 0.08028 0.08374 0.09705 0.12735 Eigenvalues --- 0.15592 0.15838 0.15980 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16007 0.16021 0.16112 0.16845 0.17786 Eigenvalues --- 0.18308 0.19099 0.20351 0.22026 0.22050 Eigenvalues --- 0.22398 0.22823 0.23052 0.23495 0.23718 Eigenvalues --- 0.23812 0.24345 0.24613 0.24889 0.24950 Eigenvalues --- 0.25001 0.25007 0.25041 0.25733 0.26211 Eigenvalues --- 0.26823 0.28167 0.28221 0.28601 0.29296 Eigenvalues --- 0.29980 0.31764 0.32074 0.34318 0.34364 Eigenvalues --- 0.34504 0.34558 0.34842 0.35027 0.35225 Eigenvalues --- 0.35295 0.35365 0.35388 0.35428 0.35474 Eigenvalues --- 0.35561 0.35708 0.35810 0.35935 0.36072 Eigenvalues --- 0.36980 0.38116 0.40583 0.41143 0.41867 Eigenvalues --- 0.42437 0.42691 0.44523 0.44802 0.45288 Eigenvalues --- 0.46038 0.46115 0.46276 0.46367 0.46713 Eigenvalues --- 0.47137 0.47518 0.48426 0.49430 0.50619 Eigenvalues --- 0.51317 0.52000 0.52746 0.54333 0.58443 Eigenvalues --- 0.61761 0.63625 1.25165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.71057510D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.58573 0.29560 0.05997 0.02692 0.03178 Iteration 1 RMS(Cart)= 0.00094526 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31169 0.00002 0.00005 0.00001 0.00006 3.31175 R2 3.26294 -0.00002 0.00003 -0.00009 -0.00006 3.26288 R3 2.57740 -0.00001 0.00000 -0.00004 -0.00004 2.57737 R4 2.55692 0.00006 0.00000 0.00009 0.00009 2.55701 R5 2.67213 0.00000 -0.00005 0.00014 0.00008 2.67221 R6 1.84929 0.00000 0.00006 -0.00010 -0.00004 1.84925 R7 2.57355 0.00001 0.00002 0.00000 0.00002 2.57356 R8 2.55262 -0.00004 -0.00002 -0.00005 -0.00007 2.55255 R9 2.74883 0.00001 -0.00005 0.00010 0.00005 2.74888 R10 2.50400 -0.00001 0.00001 -0.00002 -0.00002 2.50398 R11 2.57693 0.00001 -0.00004 0.00008 0.00004 2.57697 R12 2.50550 0.00004 0.00000 0.00007 0.00007 2.50557 R13 2.46844 -0.00002 -0.00005 0.00004 -0.00002 2.46842 R14 2.61984 0.00001 0.00000 0.00002 0.00002 2.61985 R15 2.20023 0.00000 -0.00003 0.00005 0.00002 2.20025 R16 2.04393 0.00001 0.00002 -0.00002 0.00000 2.04394 R17 2.04183 0.00001 0.00003 -0.00003 0.00000 2.04183 R18 2.95339 0.00001 -0.00001 0.00004 0.00003 2.95342 R19 2.06048 0.00000 0.00005 -0.00007 -0.00002 2.06045 R20 2.05998 0.00001 0.00004 -0.00004 0.00000 2.05999 R21 2.97922 -0.00002 -0.00015 0.00014 -0.00002 2.97921 R22 2.89509 -0.00004 -0.00003 -0.00003 -0.00006 2.89503 R23 2.91594 -0.00001 0.00003 -0.00005 -0.00002 2.91591 R24 2.85520 0.00001 0.00001 0.00000 0.00001 2.85521 R25 2.06434 0.00001 0.00006 -0.00005 0.00001 2.06435 R26 2.06392 0.00001 0.00004 -0.00004 0.00000 2.06392 R27 2.06540 0.00002 0.00005 -0.00004 0.00001 2.06541 R28 2.06416 0.00000 0.00004 -0.00006 -0.00002 2.06413 R29 2.59497 0.00001 0.00000 0.00001 0.00001 2.59498 R30 2.04051 0.00001 0.00003 -0.00003 0.00000 2.04051 R31 2.78486 -0.00001 -0.00002 0.00002 0.00000 2.78486 R32 2.70579 0.00002 0.00005 -0.00006 0.00000 2.70579 R33 2.65858 -0.00001 -0.00003 0.00003 0.00000 2.65858 R34 2.65733 -0.00004 -0.00005 0.00002 -0.00004 2.65730 R35 2.62243 0.00003 0.00002 0.00003 0.00004 2.62248 R36 2.04923 0.00001 0.00004 -0.00005 -0.00001 2.04922 R37 2.65768 -0.00003 -0.00004 0.00001 -0.00003 2.65765 R38 2.04896 0.00000 0.00003 -0.00004 -0.00002 2.04894 R39 2.65557 -0.00001 -0.00002 0.00002 -0.00001 2.65557 R40 2.62461 0.00004 0.00002 0.00002 0.00004 2.62465 R41 2.04925 -0.00001 0.00002 -0.00004 -0.00003 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04715 R43 2.64478 0.00001 0.00000 0.00002 0.00002 2.64480 R44 2.64445 0.00001 0.00002 -0.00004 -0.00001 2.64443 R45 2.62506 -0.00002 -0.00001 -0.00003 -0.00004 2.62503 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62437 -0.00001 -0.00002 0.00002 -0.00001 2.62436 R48 2.63518 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04800 0.00000 0.00001 -0.00001 0.00000 2.04800 R50 2.62302 0.00002 0.00000 0.00003 0.00003 2.62305 R51 2.04841 0.00001 0.00003 -0.00004 -0.00001 2.04840 A1 1.55938 -0.00001 -0.00001 -0.00002 -0.00003 1.55934 A2 1.86060 -0.00001 -0.00009 0.00017 0.00008 1.86068 A3 1.90941 0.00001 -0.00002 0.00004 0.00002 1.90943 A4 2.11336 0.00000 -0.00006 0.00000 -0.00005 2.11330 A5 2.26029 0.00000 0.00007 -0.00004 0.00003 2.26032 A6 1.78755 0.00000 0.00001 -0.00001 0.00000 1.78755 A7 1.78657 -0.00001 0.00002 -0.00005 -0.00003 1.78654 A8 1.96486 0.00001 0.00004 -0.00002 0.00002 1.96487 A9 2.01072 0.00000 -0.00001 0.00002 0.00000 2.01072 A10 2.12181 0.00001 0.00002 0.00000 0.00002 2.12184 A11 2.15063 -0.00001 -0.00001 -0.00002 -0.00003 2.15060 A12 1.93053 0.00001 0.00000 0.00000 0.00001 1.93054 A13 2.14597 -0.00001 0.00007 -0.00013 -0.00007 2.14591 A14 2.20663 0.00000 -0.00007 0.00013 0.00006 2.20669 A15 1.97758 0.00002 -0.00004 0.00005 0.00001 1.97759 A16 1.89270 -0.00002 0.00005 -0.00020 -0.00015 1.89255 A17 1.85836 -0.00001 -0.00015 0.00014 0.00000 1.85836 A18 1.92553 0.00000 0.00008 -0.00011 -0.00003 1.92550 A19 1.91167 0.00001 -0.00001 0.00014 0.00012 1.91179 A20 1.89533 0.00001 0.00008 -0.00002 0.00005 1.89539 A21 1.91628 0.00001 -0.00005 0.00007 0.00002 1.91630 A22 1.92323 0.00001 -0.00003 0.00012 0.00009 1.92332 A23 1.87065 -0.00004 -0.00013 0.00002 -0.00011 1.87054 A24 1.90647 -0.00002 0.00001 -0.00008 -0.00007 1.90640 A25 1.91826 0.00002 0.00013 -0.00014 -0.00001 1.91825 A26 1.92879 0.00002 0.00006 0.00001 0.00008 1.92886 A27 1.95004 0.00001 0.00002 0.00007 0.00009 1.95013 A28 1.93428 0.00001 0.00004 0.00003 0.00007 1.93436 A29 1.88122 -0.00002 -0.00007 -0.00006 -0.00013 1.88109 A30 1.91051 -0.00002 -0.00012 0.00014 0.00002 1.91052 A31 1.89746 0.00001 0.00005 -0.00003 0.00002 1.89747 A32 1.88877 0.00000 0.00008 -0.00016 -0.00008 1.88870 A33 1.92677 0.00001 -0.00008 0.00016 0.00008 1.92686 A34 1.92358 0.00000 0.00006 -0.00009 -0.00003 1.92355 A35 1.93230 -0.00001 0.00003 -0.00010 -0.00007 1.93223 A36 1.89560 0.00000 -0.00001 0.00002 0.00000 1.89561 A37 1.89630 0.00000 -0.00002 0.00006 0.00004 1.89633 A38 1.88833 0.00000 0.00002 -0.00005 -0.00002 1.88831 A39 1.98023 0.00000 -0.00001 0.00002 0.00000 1.98023 A40 2.14118 -0.00007 -0.00005 -0.00019 -0.00024 2.14094 A41 2.16140 0.00008 0.00007 0.00017 0.00025 2.16165 A42 1.93123 0.00001 0.00000 0.00007 0.00007 1.93129 A43 2.10366 -0.00001 0.00003 -0.00010 -0.00006 2.10360 A44 2.24804 0.00000 -0.00003 0.00004 0.00001 2.24806 A45 1.98901 -0.00002 -0.00001 -0.00004 -0.00005 1.98895 A46 2.08803 0.00001 -0.00002 0.00005 0.00004 2.08806 A47 2.20608 0.00001 0.00003 -0.00001 0.00002 2.20609 A48 2.11517 0.00002 0.00002 0.00001 0.00003 2.11520 A49 2.09634 0.00000 0.00000 0.00002 0.00002 2.09636 A50 2.07168 -0.00002 -0.00002 -0.00003 -0.00004 2.07163 A51 2.11035 0.00001 0.00001 0.00002 0.00003 2.11037 A52 2.09811 -0.00001 -0.00004 0.00003 0.00000 2.09810 A53 2.07460 -0.00001 0.00003 -0.00005 -0.00002 2.07458 A54 2.09172 0.00001 0.00004 -0.00003 0.00000 2.09172 A55 2.09822 0.00000 0.00003 -0.00002 0.00000 2.09822 A56 2.09322 -0.00001 -0.00006 0.00006 -0.00001 2.09321 A57 2.09552 -0.00001 0.00002 -0.00003 -0.00001 2.09552 A58 2.09691 0.00003 0.00005 -0.00003 0.00002 2.09694 A59 2.09074 -0.00002 -0.00007 0.00006 -0.00001 2.09073 A60 2.09183 0.00001 0.00005 -0.00006 0.00000 2.09183 A61 2.09299 -0.00001 -0.00006 0.00006 0.00000 2.09299 A62 2.09836 0.00000 0.00001 -0.00001 0.00000 2.09836 A63 2.11002 0.00001 -0.00001 0.00005 0.00003 2.11006 A64 2.08362 -0.00001 -0.00002 -0.00001 -0.00003 2.08359 A65 2.08951 0.00000 0.00003 -0.00004 -0.00001 2.08950 A66 2.10495 -0.00006 -0.00006 -0.00002 -0.00007 2.10488 A67 2.13944 0.00006 0.00004 0.00003 0.00007 2.13951 A68 2.03873 0.00000 0.00002 -0.00002 0.00000 2.03874 A69 2.09411 0.00001 -0.00001 0.00002 0.00001 2.09412 A70 2.09041 0.00000 0.00000 0.00004 0.00004 2.09045 A71 2.09866 -0.00001 0.00002 -0.00007 -0.00005 2.09861 A72 2.06801 -0.00001 0.00000 -0.00003 -0.00002 2.06799 A73 2.07502 0.00000 -0.00003 0.00004 0.00001 2.07504 A74 2.14015 0.00001 0.00002 -0.00001 0.00001 2.14016 A75 2.06054 -0.00001 -0.00002 0.00000 -0.00002 2.06052 A76 2.10186 0.00001 0.00001 0.00002 0.00004 2.10190 A77 2.12078 0.00000 0.00001 -0.00002 -0.00001 2.12077 A78 2.08076 0.00001 0.00002 0.00000 0.00003 2.08078 A79 2.12045 -0.00001 0.00001 -0.00004 -0.00003 2.12042 A80 2.08198 0.00000 -0.00003 0.00004 0.00001 2.08198 A81 2.08056 0.00004 0.00005 -0.00001 0.00004 2.08060 A82 2.05054 -0.00001 -0.00001 0.00000 -0.00001 2.05053 A83 2.15208 -0.00002 -0.00004 0.00001 -0.00003 2.15205 A84 3.14049 0.00008 0.00069 0.00026 0.00095 3.14144 A85 3.14039 0.00010 0.00121 0.00062 0.00184 3.14223 D1 0.00170 -0.00003 -0.00020 -0.00063 -0.00083 0.00087 D2 3.11516 -0.00002 -0.00007 -0.00053 -0.00059 3.11456 D3 0.00541 0.00003 0.00022 0.00062 0.00083 0.00625 D4 -3.11426 0.00001 0.00010 0.00011 0.00021 -3.11405 D5 1.27592 -0.00001 -0.00040 0.00014 -0.00026 1.27566 D6 -0.82471 0.00000 -0.00036 0.00011 -0.00025 -0.82495 D7 -2.92429 0.00000 -0.00034 0.00002 -0.00032 -2.92461 D8 0.00005 0.00000 0.00008 -0.00008 0.00000 0.00005 D9 3.12562 0.00000 -0.00034 0.00010 -0.00024 3.12538 D10 -0.00067 0.00000 -0.00006 0.00004 -0.00002 -0.00069 D11 -3.13177 0.00000 -0.00008 0.00022 0.00015 -3.13163 D12 -3.12448 0.00001 0.00040 -0.00016 0.00024 -3.12423 D13 0.02760 0.00001 0.00039 0.00002 0.00041 0.02802 D14 -1.53767 0.00000 -0.00080 0.00077 -0.00003 -1.53770 D15 2.60148 0.00000 -0.00090 0.00101 0.00011 2.60159 D16 0.56485 0.00001 -0.00094 0.00106 0.00012 0.56497 D17 1.58434 -0.00001 -0.00131 0.00098 -0.00032 1.58401 D18 -0.55970 0.00000 -0.00141 0.00123 -0.00018 -0.55988 D19 -2.59633 0.00001 -0.00145 0.00128 -0.00017 -2.59650 D20 0.00059 0.00000 -0.00007 0.00009 0.00002 0.00061 D21 3.13449 0.00000 -0.00006 0.00006 0.00001 3.13450 D22 -0.00097 0.00000 0.00003 -0.00007 -0.00004 -0.00101 D23 -3.13474 0.00000 0.00002 -0.00004 -0.00002 -3.13475 D24 0.00095 0.00000 0.00002 0.00002 0.00003 0.00098 D25 3.13160 0.00000 0.00003 -0.00018 -0.00014 3.13146 D26 -0.00836 0.00002 0.00012 0.00047 0.00060 -0.00776 D27 -3.12144 0.00001 -0.00001 0.00037 0.00036 -3.12107 D28 0.01282 0.00000 0.00005 0.00002 0.00007 0.01289 D29 -3.14088 0.00000 -0.00002 -0.00015 -0.00017 -3.14105 D30 0.94309 -0.00001 -0.00068 0.00102 0.00034 0.94342 D31 3.05385 0.00000 -0.00074 0.00116 0.00042 3.05427 D32 -1.11047 0.00002 -0.00058 0.00104 0.00047 -1.11001 D33 3.06887 -0.00002 -0.00059 0.00072 0.00013 3.06899 D34 -1.10355 -0.00001 -0.00066 0.00087 0.00021 -1.10334 D35 1.01531 0.00001 -0.00049 0.00074 0.00026 1.01557 D36 -1.12892 -0.00001 -0.00046 0.00071 0.00025 -1.12867 D37 0.98184 0.00000 -0.00052 0.00086 0.00034 0.98218 D38 3.10070 0.00002 -0.00035 0.00074 0.00038 3.10109 D39 -1.06178 0.00001 0.00003 -0.00038 -0.00035 -1.06214 D40 1.07396 0.00001 -0.00008 -0.00014 -0.00021 1.07375 D41 3.13781 0.00001 0.00000 -0.00035 -0.00035 3.13747 D42 3.11487 0.00001 0.00011 -0.00050 -0.00039 3.11448 D43 -1.03257 0.00000 0.00000 -0.00025 -0.00025 -1.03282 D44 1.03129 0.00000 0.00008 -0.00046 -0.00038 1.03090 D45 1.00241 -0.00002 -0.00011 -0.00028 -0.00039 1.00202 D46 3.13815 -0.00002 -0.00021 -0.00003 -0.00025 3.13790 D47 -1.08118 -0.00002 -0.00013 -0.00025 -0.00038 -1.08156 D48 -0.00790 0.00000 -0.00017 0.00000 -0.00017 -0.00807 D49 -3.13774 0.00000 -0.00013 0.00013 -0.00001 -3.13775 D50 2.07380 0.00000 -0.00023 0.00002 -0.00021 2.07359 D51 -1.05604 0.00000 -0.00019 0.00014 -0.00005 -1.05609 D52 -2.10394 -0.00001 -0.00009 -0.00016 -0.00025 -2.10419 D53 1.04941 0.00000 -0.00005 -0.00004 -0.00009 1.04932 D54 1.01153 0.00001 -0.00022 0.00006 -0.00016 1.01136 D55 3.10559 0.00001 -0.00025 0.00013 -0.00012 3.10547 D56 -1.08905 0.00001 -0.00016 -0.00006 -0.00022 -1.08926 D57 -1.13778 -0.00001 -0.00021 -0.00012 -0.00033 -1.13811 D58 0.95629 0.00000 -0.00024 -0.00006 -0.00029 0.95600 D59 3.04484 -0.00001 -0.00015 -0.00024 -0.00038 3.04445 D60 3.08550 0.00000 -0.00026 0.00001 -0.00026 3.08524 D61 -1.10362 0.00000 -0.00029 0.00007 -0.00022 -1.10384 D62 0.98493 -0.00001 -0.00020 -0.00011 -0.00031 0.98461 D63 2.35864 -0.00001 0.00040 -0.00011 0.00029 2.35894 D64 -0.81403 0.00000 0.00055 0.00000 0.00055 -0.81348 D65 -1.76594 0.00000 0.00038 0.00009 0.00047 -1.76547 D66 1.34457 0.00001 0.00053 0.00020 0.00073 1.34530 D67 0.29938 0.00000 0.00041 0.00004 0.00046 0.29984 D68 -2.87329 0.00001 0.00056 0.00016 0.00072 -2.87257 D69 -0.01127 -0.00003 -0.00020 -0.00050 -0.00069 -0.01196 D70 -3.13978 -0.00002 -0.00012 -0.00032 -0.00044 -3.14022 D71 3.10610 0.00000 -0.00007 0.00005 -0.00001 3.10609 D72 -0.02242 0.00001 0.00001 0.00023 0.00024 -0.02218 D73 2.88131 0.00001 -0.00043 0.00104 0.00062 2.88193 D74 -0.26208 0.00001 -0.00043 0.00104 0.00061 -0.26147 D75 -0.27403 0.00000 -0.00050 0.00086 0.00035 -0.27367 D76 2.86576 0.00000 -0.00051 0.00085 0.00034 2.86610 D77 3.13051 0.00000 -0.00005 0.00009 0.00004 3.13055 D78 -0.02862 0.00000 -0.00011 0.00019 0.00009 -0.02853 D79 -0.00931 0.00000 -0.00004 0.00010 0.00006 -0.00925 D80 3.11475 0.00000 -0.00010 0.00020 0.00010 3.11486 D81 -3.13357 0.00000 0.00005 -0.00007 -0.00002 -3.13360 D82 -0.00074 0.00000 0.00009 -0.00014 -0.00004 -0.00079 D83 0.00626 0.00000 0.00004 -0.00008 -0.00004 0.00623 D84 3.13909 0.00000 0.00009 -0.00014 -0.00006 3.13904 D85 0.00604 0.00000 0.00003 -0.00002 0.00000 0.00604 D86 3.13870 0.00000 -0.00001 -0.00001 -0.00002 3.13868 D87 -3.11825 0.00000 0.00008 -0.00013 -0.00004 -3.11829 D88 0.01441 0.00000 0.00004 -0.00011 -0.00007 0.01434 D89 3.13885 -0.00001 -0.00003 -0.00011 -0.00014 3.13871 D90 0.00039 0.00000 -0.00001 -0.00007 -0.00008 0.00030 D91 0.00616 0.00000 0.00001 -0.00012 -0.00012 0.00605 D92 -3.13231 0.00000 0.00003 -0.00009 -0.00005 -3.13236 D93 3.14134 0.00001 0.00003 0.00013 0.00016 3.14150 D94 0.00342 0.00000 -0.00001 0.00010 0.00009 0.00351 D95 -0.00338 0.00000 0.00001 0.00009 0.00010 -0.00328 D96 -3.14130 0.00000 -0.00003 0.00006 0.00003 -3.14127 D97 -0.00001 0.00000 -0.00002 -0.00002 -0.00004 -0.00005 D98 -3.13281 0.00000 -0.00007 0.00005 -0.00002 -3.13283 D99 3.13790 0.00000 0.00002 0.00001 0.00003 3.13793 D100 0.00510 0.00000 -0.00003 0.00008 0.00005 0.00515 D101 -3.13037 0.00000 0.00003 0.00008 0.00011 -3.13026 D102 0.01191 0.00000 -0.00006 0.00024 0.00018 0.01209 D103 0.00013 0.00000 -0.00001 -0.00003 -0.00004 0.00009 D104 -3.14077 0.00000 -0.00010 0.00012 0.00002 -3.14075 D105 -0.00827 -0.00001 -0.00010 -0.00016 -0.00025 -0.00852 D106 3.13096 0.00000 -0.00005 -0.00001 -0.00006 3.13091 D107 -3.13853 0.00000 -0.00006 -0.00004 -0.00010 -3.13863 D108 0.00070 0.00000 -0.00001 0.00011 0.00010 0.00080 D109 3.14083 0.00000 0.00000 -0.00002 -0.00002 3.14081 D110 -0.00088 0.00000 0.00004 -0.00009 -0.00006 -0.00093 D111 -0.00145 0.00000 0.00010 -0.00018 -0.00008 -0.00153 D112 3.14002 0.00000 0.00013 -0.00025 -0.00012 3.13990 D113 -3.14093 0.00000 -0.00002 0.00007 0.00005 -3.14087 D114 0.00059 0.00000 0.00001 0.00000 0.00001 0.00060 D115 0.00078 0.00000 -0.00005 0.00014 0.00009 0.00088 D116 -3.14089 0.00000 -0.00002 0.00007 0.00005 -3.14084 D117 0.00004 0.00000 0.00003 -0.00007 -0.00003 0.00001 D118 -3.14101 0.00000 0.00005 -0.00007 -0.00002 -3.14103 D119 -3.14147 0.00000 0.00001 0.00000 0.00001 -3.14146 D120 0.00067 0.00000 0.00002 0.00000 0.00002 0.00069 D121 3.13847 0.00000 0.00004 0.00009 0.00013 3.13860 D122 -0.00079 0.00000 -0.00001 -0.00006 -0.00006 -0.00086 D123 -0.00365 0.00000 0.00003 0.00009 0.00012 -0.00353 D124 3.14026 0.00000 -0.00002 -0.00005 -0.00008 3.14019 Item Value Threshold Converged? Maximum Force 0.000102 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004615 0.000006 NO RMS Displacement 0.000945 0.000004 NO Predicted change in Energy=-2.690170D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977709 7.979420 6.708438 2 9 0 -1.990385 10.824366 2.786019 3 9 0 2.388721 9.338618 -0.083142 4 8 0 1.104775 8.427006 4.470850 5 7 0 1.120239 11.246898 5.076330 6 7 0 2.164262 10.972979 5.906798 7 7 0 2.660400 12.731476 4.559226 8 7 0 -0.490573 7.368902 6.504616 9 7 0 3.757140 4.163598 12.008008 10 6 0 3.055709 11.888135 5.555276 11 6 0 1.438865 12.294554 4.285488 12 6 0 -0.095692 10.449183 5.110251 13 6 0 -0.041712 9.199439 4.173328 14 6 0 -1.346433 8.338927 4.379874 15 6 0 -1.371068 7.106630 3.451546 16 6 0 -1.471623 7.889316 5.816898 17 6 0 -2.190690 7.268453 8.070940 18 6 0 -0.870288 7.016298 7.790501 19 6 0 2.974060 4.648663 11.295872 20 6 0 0.118045 6.414374 8.702988 21 6 0 -0.124943 6.328137 10.086021 22 6 0 0.804170 5.748401 10.938383 23 6 0 2.010610 5.244567 10.420185 24 6 0 2.268604 5.331470 9.041541 25 6 0 1.329732 5.910610 8.197634 26 6 0 0.080758 9.646953 2.713293 27 6 0 1.194392 9.283124 1.947628 28 6 0 1.298813 9.707254 0.628984 29 6 0 0.330791 10.492050 0.016076 30 6 0 -0.784775 10.862625 0.766248 31 6 0 -0.886531 10.438532 2.084010 32 1 0 4.021057 11.953432 6.038711 33 1 0 0.761895 12.701738 3.548347 34 1 0 0.928458 7.981991 5.324367 35 1 0 -2.204616 8.972479 4.144322 36 1 0 -2.741325 7.062715 8.976712 37 1 0 -1.040158 6.731126 10.505433 38 1 0 0.606464 5.690304 12.002876 39 1 0 3.198031 4.943391 8.639680 40 1 0 1.527295 5.969124 7.134104 41 1 0 1.971035 8.671109 2.386185 42 1 0 0.448167 10.802414 -1.015632 43 1 0 -1.573959 11.473651 0.343374 44 1 0 -0.935754 11.089401 4.839568 45 1 0 -0.224187 10.125194 6.143127 46 1 0 -0.492148 6.481850 3.624766 47 1 0 -2.266501 6.509161 3.640775 48 1 0 -1.380779 7.412970 2.403137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945089 0.000000 3 F 8.761938 5.442068 0.000000 4 O 4.676945 4.262160 4.818547 0.000000 5 N 5.489387 3.885877 5.645417 2.884205 0.000000 6 N 6.003657 5.198311 6.212963 3.109091 1.361871 7 N 7.680458 5.330210 5.756464 4.577800 2.200787 8 N 2.569070 5.293169 7.454440 2.793014 4.435491 9 N 9.381051 12.745390 13.223060 9.056514 10.255464 10 C 7.280795 5.853499 6.223879 4.118440 2.094425 11 C 6.633038 4.021146 5.359544 3.886375 1.350754 12 C 4.118247 3.022033 5.863190 2.437039 1.454644 13 C 4.066364 2.891772 4.903459 1.414074 2.521434 14 C 2.865750 3.021995 5.905020 2.454476 3.876315 15 C 3.735024 3.827277 5.622437 2.985325 5.097878 16 C 1.752501 4.250865 7.198139 2.956143 4.305758 17 C 1.726639 6.372992 9.578395 5.016272 5.979797 18 C 2.557281 6.387554 8.832246 4.112306 5.406192 19 C 8.219613 11.627666 12.321536 8.021909 9.255056 20 C 4.001411 7.674896 9.534320 4.789083 6.124568 21 C 4.719436 8.774165 10.899237 6.119444 7.130336 22 C 6.096925 10.001800 11.699337 7.006731 8.043447 23 C 6.792629 10.267551 11.279366 6.807572 8.085637 24 C 6.322880 9.351067 9.966519 5.641636 7.213455 25 C 5.005170 8.028310 9.024630 4.502419 6.185661 26 C 5.300573 2.383532 3.638930 2.371895 3.037151 27 C 6.463079 3.636087 2.356592 2.666012 3.694683 28 C 7.631109 4.088957 1.353113 4.054210 4.709701 29 C 7.877004 3.629171 2.361213 4.970761 5.176794 30 C 6.959272 2.352538 3.621483 4.819410 4.727954 31 C 5.639645 1.363883 4.078436 3.702505 3.692501 32 H 8.076140 6.927642 6.854112 4.837207 3.136895 33 H 6.802287 3.417706 5.210072 4.386561 2.140024 34 H 4.144128 4.800203 5.763155 0.978579 3.279927 35 H 2.856314 2.306592 6.253340 3.369901 4.134766 36 H 2.457904 7.282761 10.657301 6.079191 6.901598 37 H 4.441791 8.789021 11.431279 6.625175 7.384760 38 H 6.790980 10.865204 12.749842 8.029276 8.894759 39 H 7.147512 9.786260 9.801052 5.822065 7.533186 40 H 4.951519 7.406301 8.011503 3.648647 5.679351 41 H 6.606843 4.526503 2.591834 2.270643 3.820396 42 H 8.908827 4.516589 2.603457 6.014581 6.145018 43 H 7.395554 2.561542 4.521406 5.787376 5.450779 44 H 4.163441 2.323693 6.192774 3.374620 2.075565 45 H 3.536355 3.857262 6.797972 2.728827 2.050307 46 H 4.234356 4.669653 5.496281 2.655118 5.235697 47 H 3.475347 4.407703 6.598824 3.966441 5.998082 48 H 4.626734 3.486523 4.909056 3.388463 5.300949 6 7 8 9 10 6 N 0.000000 7 N 2.270334 0.000000 8 N 4.516073 6.516931 0.000000 9 N 9.280609 11.405951 7.655348 0.000000 10 C 1.325050 1.363674 5.822443 10.089511 0.000000 11 C 2.213912 1.325889 5.736664 11.450946 2.095644 12 C 2.452803 3.620571 3.404162 10.096135 3.492844 13 C 3.319139 4.463811 2.997874 10.058488 4.328150 14 C 4.647010 5.948224 2.487564 10.083068 5.775578 15 C 5.785800 7.008466 3.188306 10.400624 6.847250 16 C 4.768304 6.488595 1.306234 8.919125 6.046134 17 C 6.113316 8.106160 2.313840 7.779287 7.429316 18 C 5.330306 7.454540 1.386367 6.880287 6.644132 19 C 8.348345 10.526758 6.508418 1.164320 9.239646 20 C 5.725955 7.971205 2.472727 5.406678 6.964196 21 C 6.654391 8.905411 3.747444 4.842502 7.845876 22 C 7.379899 9.638598 4.894964 3.517916 8.470160 23 C 7.294448 9.530313 5.108854 2.596160 8.300396 24 C 6.454776 8.660528 4.266166 3.518464 7.467492 25 C 5.618892 7.844291 2.882089 4.843894 6.759576 26 C 4.037054 4.424512 4.459829 11.400644 4.685093 27 C 4.412629 4.567358 5.222021 11.575339 4.823454 28 C 5.496034 5.142630 6.572127 12.894095 5.666682 29 C 6.188175 5.575152 7.247748 13.985550 6.329057 30 C 5.927415 5.454220 6.724696 13.852188 6.223807 31 C 4.920029 4.895407 5.396404 12.626330 5.449063 32 H 2.103895 2.155369 6.449015 9.817519 1.081605 33 H 3.243075 2.151066 6.224737 12.386977 3.154568 34 H 3.288229 5.112991 1.944869 8.200770 4.453816 35 H 5.118146 6.162028 3.328722 10.977497 6.177610 36 H 6.984219 8.990421 3.357214 7.734576 8.282301 37 H 7.029158 9.222565 4.088439 5.644820 8.238624 38 H 8.215568 10.450104 5.852524 3.501088 9.272727 39 H 6.700243 8.808713 4.903815 3.502330 7.600216 40 H 5.191394 7.324161 2.535237 5.655712 6.313751 41 H 4.210779 4.656599 4.971593 10.774383 4.644235 42 H 7.134011 6.300342 8.320119 14.987942 7.152265 43 H 6.721359 6.106172 7.482219 14.762154 6.983520 44 H 3.280646 3.963247 4.100328 11.017103 4.133037 45 H 2.545443 4.197892 2.792630 9.262204 3.769782 46 H 5.695123 7.061842 3.013371 9.680366 6.748487 47 H 6.685222 7.989688 3.477738 10.573387 7.805421 48 H 6.125081 7.019000 4.197207 11.367066 7.045957 11 12 13 14 15 11 C 0.000000 12 C 2.537813 0.000000 13 C 3.432845 1.562882 0.000000 14 C 4.838778 2.559489 1.576528 0.000000 15 C 5.958669 3.943419 2.582249 1.543035 0.000000 16 C 5.497479 2.990895 2.542123 1.510914 2.493511 17 C 7.263953 4.824079 4.851618 3.934801 4.694334 18 C 6.743686 4.423623 4.305414 3.688962 4.368692 19 C 10.486275 9.018387 8.974133 8.950739 9.298128 20 C 7.472308 5.406767 5.319768 4.953576 5.502210 21 C 8.466983 6.460817 6.573526 6.172150 6.795229 22 C 9.354997 7.541500 7.641410 7.372243 7.913860 23 C 9.362890 7.727867 7.673087 7.571668 7.966489 24 C 8.473078 6.872840 6.633117 6.621513 6.902640 25 C 7.488093 5.671192 5.375155 5.256794 5.590182 26 C 3.365418 2.533795 1.531982 2.554466 3.017625 27 C 3.820218 3.609183 2.547292 3.641856 3.685170 28 C 4.481491 4.751512 3.823252 4.789449 4.675293 29 C 4.764948 5.112176 4.369479 5.147013 5.114670 30 C 4.402277 4.417707 3.863486 4.443287 4.654253 31 C 3.701187 3.127887 2.571832 3.144971 3.634076 32 H 3.139725 4.480225 5.250735 6.680294 7.698046 33 H 1.080493 2.872108 3.647257 4.916360 5.988667 34 H 4.465197 2.679881 1.936052 2.488895 3.092173 35 H 4.932653 2.749771 2.174973 1.092406 2.157808 36 H 8.176412 5.780749 5.909823 4.970449 5.692714 37 H 8.705458 6.619966 6.869135 6.340450 7.071621 38 H 10.191520 8.405250 8.604416 8.302961 8.890548 39 H 8.723145 7.322515 6.968370 7.094207 7.243825 40 H 6.937831 5.176968 4.654343 4.632501 4.822412 41 H 4.125519 3.854017 2.743020 3.884679 3.840864 42 H 5.595520 6.160114 5.452964 6.196841 6.076522 43 H 5.029041 5.094893 4.710453 5.115818 5.364026 44 H 2.719966 1.090346 2.194344 2.818702 4.240115 45 H 3.304949 1.090097 2.184131 2.749408 4.203769 46 H 6.160592 4.254830 2.808755 2.179158 1.092179 47 H 6.900447 4.732394 3.531416 2.177347 1.092967 48 H 5.943357 4.265971 2.849237 2.183132 1.092292 16 17 18 19 20 16 C 0.000000 17 C 2.446065 0.000000 18 C 2.240285 1.373204 0.000000 19 C 7.764347 6.628584 5.715971 0.000000 20 C 3.609988 2.541494 1.473685 4.242358 0.000000 21 C 4.740911 3.035137 2.509684 3.726686 1.406861 22 C 5.999364 4.416104 3.784248 2.458789 2.431312 23 C 6.349086 5.221684 4.284138 1.431840 2.810519 24 C 5.561493 4.957749 3.775764 2.458841 2.431503 25 C 4.175018 3.775336 2.495675 3.727653 1.406182 26 C 3.889928 6.286583 5.796799 10.344794 6.806424 27 C 4.901182 7.280978 6.598529 10.584664 7.417759 28 C 6.155864 8.573628 7.951955 11.923854 8.799251 29 C 6.608513 9.034947 8.600298 12.975586 9.598705 30 C 5.900965 8.261549 8.008850 12.791213 9.142968 31 C 4.557991 6.898809 6.654021 11.544918 7.811139 32 H 6.836356 8.041441 7.167239 9.060551 7.281005 33 H 5.770124 7.661083 7.279020 11.391656 8.155723 34 H 2.451849 4.216857 3.201542 7.138238 3.811728 35 H 2.123212 4.280447 4.347609 9.831517 5.720148 36 H 3.504260 1.079792 2.215858 6.623577 2.944701 37 H 4.848704 2.745760 2.735148 4.590794 2.165773 38 H 6.886249 5.076883 4.656517 2.681489 3.413516 39 H 6.200988 5.896414 4.644273 2.681862 3.413813 40 H 3.796799 4.048374 2.697376 4.599680 2.155373 41 H 4.922691 7.183582 6.325991 9.826936 6.959054 42 H 7.671714 10.100408 9.675794 13.993639 10.668433 43 H 6.543500 8.819259 8.707632 13.682915 9.916769 44 H 3.388639 5.159096 5.030156 9.922380 6.155679 45 H 2.581021 3.967942 3.577223 8.171411 4.521083 46 H 2.783123 4.824133 4.216868 8.615163 5.115196 47 H 2.696696 4.495402 4.407588 9.461789 5.596521 48 H 3.448031 5.727201 5.426016 10.280406 6.552236 21 22 23 24 25 21 C 0.000000 22 C 1.387756 0.000000 23 C 2.417927 1.406370 0.000000 24 C 2.795237 2.432368 1.405266 0.000000 25 C 2.420002 2.795395 2.418044 1.388907 0.000000 26 C 8.087890 9.130944 9.083034 7.965977 6.752643 27 C 8.758198 9.668517 9.421273 8.191038 7.103151 28 C 10.143030 11.054452 10.783777 9.532004 8.467581 29 C 10.906404 11.917344 11.772992 10.575713 9.430025 30 C 10.385332 11.495755 11.514133 10.411401 9.177096 31 C 9.028153 10.161482 10.240240 9.189352 7.924033 32 H 8.075517 8.535664 8.261239 7.479202 6.958439 33 H 9.173355 10.147084 10.217184 9.314838 8.249711 34 H 5.149586 6.043307 5.884888 4.758008 3.564731 35 H 6.827984 8.099799 8.429230 7.566333 6.188376 36 H 2.935239 4.259825 5.288682 5.301019 4.302071 37 H 1.084401 2.134183 3.394747 3.879423 3.408161 38 H 2.148515 1.084254 2.162225 3.414817 3.879628 39 H 3.879636 3.415063 2.161221 1.084404 2.149758 40 H 3.401852 3.878682 3.399545 2.143469 1.083306 41 H 8.316858 9.112843 8.734296 7.452215 6.465646 42 H 11.983084 12.983385 12.810496 11.592754 10.468581 43 H 11.112836 12.275513 12.377106 11.320326 10.053271 44 H 7.131082 8.291512 8.601537 7.815259 6.574870 45 H 5.474843 6.573303 6.863531 6.131444 4.939472 46 H 6.473506 7.463738 7.346590 6.187615 4.955470 47 H 6.794133 7.953796 8.115003 7.149994 5.835763 48 H 7.860070 8.966339 8.970872 7.856147 6.571161 26 27 28 29 30 26 C 0.000000 27 C 1.399569 0.000000 28 C 2.414879 1.389105 0.000000 29 C 2.837549 2.436842 1.388750 0.000000 30 C 2.453159 2.794205 2.386433 1.394479 0.000000 31 C 1.399373 2.384074 2.725362 2.400227 1.388059 32 H 5.648380 5.644248 6.459185 7.212893 7.216976 33 H 3.239286 3.799510 4.216384 4.188736 3.676220 34 H 3.210669 3.628503 5.016006 5.902165 5.657708 35 H 2.779514 4.058968 5.017122 5.077381 4.123104 36 H 7.339813 8.356322 9.643696 10.074286 9.256302 37 H 8.394995 9.205539 10.576974 11.227228 10.582355 38 H 10.110776 10.694018 12.082245 12.915731 12.447902 39 H 8.183089 8.223832 9.511712 10.647780 10.625018 40 H 5.929795 6.163843 7.506158 8.517910 8.357129 41 H 2.152305 1.081697 2.147844 3.409345 3.875748 42 H 3.921092 3.412624 2.151217 1.083755 2.167687 43 H 3.419274 3.877603 3.384457 2.167657 1.083968 44 H 2.763150 4.020382 4.963128 5.022652 4.082420 45 H 3.476416 4.508177 5.735850 6.163062 5.456088 46 H 3.343185 3.674826 4.752419 5.457250 5.239079 47 H 4.026858 4.747568 5.657751 5.978944 5.423197 48 H 2.687558 3.215038 3.948616 4.255380 3.864550 31 32 33 34 35 31 C 0.000000 32 H 6.482206 0.000000 33 H 3.159698 4.169414 0.000000 34 H 4.452942 5.083975 5.045592 0.000000 35 H 2.851586 7.157779 4.802369 3.491378 0.000000 36 H 7.895932 8.847642 8.575446 5.258517 5.223720 37 H 9.202653 8.534634 9.343268 5.681862 6.844221 38 H 11.097684 9.298251 10.984690 7.068097 8.968373 39 H 9.479295 7.522173 9.594185 5.037396 8.101259 40 H 7.162794 6.575004 7.666263 2.772253 5.646778 41 H 3.373541 5.321389 4.365616 3.192924 4.540697 42 H 3.394350 7.990879 4.953358 6.955649 6.083671 43 H 2.138655 7.998203 4.151658 6.577543 4.593561 44 H 2.831810 5.172472 2.673742 3.655997 2.564125 45 H 4.124719 4.623360 3.787324 2.567543 3.040736 46 H 4.264364 7.492286 6.345508 2.675292 3.066874 47 H 4.446098 8.655840 6.894036 3.900189 2.515019 48 H 3.082231 7.938074 5.820105 3.766954 2.478407 36 37 38 39 40 36 H 0.000000 37 H 2.311040 0.000000 38 H 4.716870 2.457032 0.000000 39 H 6.315146 4.963797 4.311054 0.000000 40 H 4.776218 4.305615 4.962924 2.471891 0.000000 41 H 8.260044 8.874289 10.160118 7.382927 5.480909 42 H 11.135760 12.309567 13.987147 11.623896 9.536425 43 H 9.764919 11.226929 13.196414 11.586409 9.275323 44 H 6.048988 7.148951 9.101740 8.324811 6.127703 45 H 4.872778 5.587058 7.395599 6.692940 4.617645 46 H 5.834341 6.906956 8.486826 6.413551 4.081236 47 H 5.385546 6.976871 8.879707 7.569796 5.185352 48 H 6.722028 8.138067 9.953477 8.121502 5.737912 41 42 43 44 45 41 H 0.000000 42 H 4.293477 0.000000 43 H 4.959263 2.527142 0.000000 44 H 4.507399 6.023368 4.557490 0.000000 45 H 4.587808 7.222086 6.105519 1.770675 0.000000 46 H 3.520541 6.409740 6.070908 4.785610 4.437105 47 H 4.919830 6.890832 5.999885 4.917987 4.848557 48 H 3.580203 5.149889 4.557309 4.432876 4.762498 46 47 48 46 H 0.000000 47 H 1.774636 0.000000 48 H 1.774550 1.770063 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): 0.2268666 0.0712255 0.0648191 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 3103.0740775349 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000508 -0.000188 0.000263 Rot= 1.000000 0.000008 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 3.80D-15 for 3674 3460. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 8.33D-15 for 3663 732. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406132 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000018758 -0.000014548 0.000002202 2 9 -0.000001260 0.000008233 -0.000010417 3 9 0.000015217 -0.000005817 -0.000012950 4 8 -0.000003729 0.000002685 -0.000038942 5 7 -0.000007263 0.000025143 0.000006373 6 7 0.000013912 -0.000006407 -0.000002898 7 7 0.000018097 0.000002369 -0.000003838 8 7 -0.000042960 0.000004449 -0.000009212 9 7 -0.000010096 0.000015438 -0.000011304 10 6 -0.000016540 -0.000005928 -0.000001332 11 6 -0.000001772 -0.000026088 0.000022017 12 6 0.000002877 -0.000030621 -0.000003249 13 6 -0.000034144 0.000013032 -0.000006585 14 6 0.000018165 0.000009186 0.000010118 15 6 -0.000002862 0.000013689 0.000013497 16 6 0.000087007 -0.000014592 0.000004752 17 6 0.000000624 0.000020051 -0.000010506 18 6 0.000012438 -0.000013817 0.000014129 19 6 0.000018160 -0.000037711 0.000015580 20 6 0.000004089 0.000000007 -0.000010971 21 6 0.000009570 -0.000008278 -0.000022695 22 6 0.000017475 -0.000003264 -0.000020139 23 6 -0.000004410 0.000009239 0.000002576 24 6 -0.000011347 0.000002128 0.000015398 25 6 -0.000025909 0.000010951 0.000014022 26 6 0.000007301 -0.000013735 0.000008893 27 6 0.000006289 -0.000004149 -0.000004155 28 6 -0.000035727 0.000006955 0.000026402 29 6 0.000019078 -0.000003191 -0.000008557 30 6 0.000006135 -0.000005143 0.000006218 31 6 -0.000012986 -0.000000931 0.000017003 32 1 0.000009045 0.000002489 -0.000001033 33 1 -0.000003563 0.000008160 -0.000006652 34 1 -0.000015421 0.000007887 0.000006831 35 1 -0.000001894 0.000020083 -0.000006534 36 1 -0.000003492 0.000006979 0.000009955 37 1 -0.000008755 0.000002293 0.000004046 38 1 0.000004462 -0.000003464 0.000005513 39 1 0.000002369 -0.000003514 0.000000715 40 1 -0.000001193 0.000001205 -0.000009752 41 1 0.000002866 -0.000001608 -0.000000231 42 1 -0.000003020 0.000002948 -0.000003080 43 1 -0.000006967 0.000006004 -0.000001735 44 1 -0.000000513 0.000013593 -0.000011507 45 1 0.000009362 -0.000001590 0.000013496 46 1 0.000007124 -0.000004037 0.000003226 47 1 -0.000015043 -0.000011844 0.000003638 48 1 -0.000002036 0.000005082 -0.000008325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087007 RMS 0.000014712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000039762 RMS 0.000009332 Search for a local minimum. Step number 12 out of a maximum of 270 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= -2.71D-07 DEPred=-2.69D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 3.79D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00198 0.00231 0.00369 0.00579 0.00811 Eigenvalues --- 0.00903 0.01041 0.01205 0.01509 0.01568 Eigenvalues --- 0.01738 0.01807 0.01929 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02155 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02221 0.02225 Eigenvalues --- 0.02291 0.02402 0.02437 0.02495 0.02892 Eigenvalues --- 0.04199 0.04366 0.04527 0.05055 0.05391 Eigenvalues --- 0.05513 0.05562 0.05922 0.06339 0.06606 Eigenvalues --- 0.07108 0.08271 0.08436 0.09671 0.12730 Eigenvalues --- 0.15499 0.15805 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16016 0.16023 0.16095 0.17318 0.17845 Eigenvalues --- 0.18300 0.19088 0.19934 0.21857 0.22092 Eigenvalues --- 0.22112 0.22505 0.23011 0.23354 0.23665 Eigenvalues --- 0.23987 0.24318 0.24487 0.24760 0.24960 Eigenvalues --- 0.25004 0.25012 0.25095 0.25600 0.25779 Eigenvalues --- 0.26668 0.27911 0.28194 0.28670 0.29233 Eigenvalues --- 0.29960 0.31606 0.32215 0.34337 0.34455 Eigenvalues --- 0.34517 0.34621 0.34907 0.34989 0.35176 Eigenvalues --- 0.35351 0.35386 0.35406 0.35456 0.35487 Eigenvalues --- 0.35605 0.35734 0.35814 0.35930 0.36098 Eigenvalues --- 0.37254 0.38113 0.40730 0.41170 0.41867 Eigenvalues --- 0.42414 0.42527 0.44775 0.45095 0.45771 Eigenvalues --- 0.45877 0.46106 0.46308 0.46363 0.46961 Eigenvalues --- 0.47266 0.47640 0.47966 0.49212 0.50746 Eigenvalues --- 0.51209 0.52278 0.52766 0.53915 0.58340 Eigenvalues --- 0.61734 0.64020 1.25743 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.74802752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92131 0.02553 0.01503 0.01585 0.02229 Iteration 1 RMS(Cart)= 0.00081478 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31175 0.00002 0.00001 0.00007 0.00008 3.31183 R2 3.26288 -0.00001 0.00001 -0.00007 -0.00006 3.26281 R3 2.57737 0.00000 0.00000 -0.00003 -0.00003 2.57734 R4 2.55701 0.00002 -0.00001 0.00008 0.00007 2.55709 R5 2.67221 -0.00003 -0.00002 0.00002 0.00000 2.67221 R6 1.84925 0.00001 0.00001 -0.00006 -0.00004 1.84920 R7 2.57356 0.00001 0.00000 0.00002 0.00002 2.57358 R8 2.55255 -0.00002 0.00000 -0.00005 -0.00005 2.55250 R9 2.74888 0.00000 -0.00002 0.00006 0.00004 2.74892 R10 2.50398 0.00000 0.00000 -0.00002 -0.00002 2.50396 R11 2.57697 0.00000 -0.00001 0.00004 0.00003 2.57700 R12 2.50557 0.00001 -0.00001 0.00005 0.00005 2.50561 R13 2.46842 -0.00003 -0.00001 -0.00003 -0.00004 2.46838 R14 2.61985 0.00001 0.00000 0.00003 0.00002 2.61988 R15 2.20025 -0.00002 -0.00001 0.00001 0.00001 2.20025 R16 2.04394 0.00001 0.00000 0.00000 0.00001 2.04395 R17 2.04183 0.00001 0.00001 0.00001 0.00002 2.04185 R18 2.95342 0.00000 0.00000 0.00002 0.00002 2.95344 R19 2.06045 0.00001 0.00001 -0.00001 0.00000 2.06045 R20 2.05999 0.00001 0.00001 0.00000 0.00001 2.06000 R21 2.97921 -0.00004 -0.00003 -0.00005 -0.00008 2.97912 R22 2.89503 -0.00002 0.00000 -0.00007 -0.00007 2.89496 R23 2.91591 0.00000 0.00001 -0.00004 -0.00003 2.91588 R24 2.85521 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06435 0.00001 0.00001 0.00000 0.00001 2.06436 R26 2.06392 0.00001 0.00001 0.00000 0.00001 2.06393 R27 2.06541 0.00002 0.00001 0.00002 0.00003 2.06544 R28 2.06413 0.00001 0.00001 -0.00001 0.00000 2.06413 R29 2.59498 0.00000 0.00000 0.00001 0.00001 2.59499 R30 2.04051 0.00001 0.00001 0.00000 0.00001 2.04052 R31 2.78486 -0.00001 0.00000 -0.00001 -0.00001 2.78485 R32 2.70579 0.00002 0.00001 0.00000 0.00001 2.70580 R33 2.65858 -0.00001 -0.00001 0.00000 -0.00001 2.65857 R34 2.65730 -0.00002 -0.00001 -0.00003 -0.00004 2.65726 R35 2.62248 0.00001 0.00000 0.00003 0.00003 2.62251 R36 2.04922 0.00001 0.00001 -0.00001 0.00000 2.04922 R37 2.65765 -0.00002 -0.00001 -0.00003 -0.00003 2.65762 R38 2.04894 0.00001 0.00001 -0.00001 -0.00001 2.04894 R39 2.65557 -0.00001 -0.00001 -0.00001 -0.00001 2.65555 R40 2.62465 0.00001 0.00000 0.00003 0.00003 2.62469 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04921 R42 2.04715 0.00001 0.00001 0.00000 0.00001 2.04716 R43 2.64480 0.00000 0.00000 0.00002 0.00002 2.64482 R44 2.64443 0.00001 0.00000 0.00000 0.00000 2.64443 R45 2.62503 -0.00001 0.00000 -0.00004 -0.00004 2.62499 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62436 -0.00001 0.00000 -0.00001 -0.00001 2.62434 R48 2.63518 0.00001 0.00001 0.00000 0.00000 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R50 2.62305 0.00001 0.00000 0.00003 0.00003 2.62308 R51 2.04840 0.00001 0.00001 0.00000 0.00001 2.04841 A1 1.55934 0.00000 0.00000 -0.00001 -0.00001 1.55934 A2 1.86068 -0.00003 -0.00002 -0.00011 -0.00013 1.86055 A3 1.90943 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11330 0.00000 -0.00001 -0.00001 -0.00002 2.11328 A5 2.26032 0.00000 0.00001 0.00000 0.00001 2.26033 A6 1.78755 0.00000 0.00001 0.00000 0.00000 1.78755 A7 1.78654 -0.00001 0.00001 -0.00004 -0.00003 1.78651 A8 1.96487 0.00001 0.00001 0.00002 0.00003 1.96490 A9 2.01072 0.00000 -0.00001 0.00001 0.00001 2.01073 A10 2.12184 0.00000 0.00001 0.00003 0.00004 2.12187 A11 2.15060 -0.00001 0.00000 -0.00004 -0.00004 2.15056 A12 1.93054 0.00001 0.00000 0.00002 0.00002 1.93056 A13 2.14591 0.00000 0.00002 -0.00007 -0.00005 2.14586 A14 2.20669 -0.00001 -0.00002 0.00005 0.00003 2.20672 A15 1.97759 0.00002 -0.00001 0.00008 0.00007 1.97766 A16 1.89255 -0.00001 0.00002 -0.00013 -0.00011 1.89244 A17 1.85836 -0.00001 -0.00003 -0.00002 -0.00005 1.85831 A18 1.92550 0.00000 0.00001 -0.00005 -0.00003 1.92547 A19 1.91179 0.00000 0.00000 0.00006 0.00006 1.91185 A20 1.89539 0.00001 0.00001 0.00005 0.00006 1.89545 A21 1.91630 0.00001 -0.00001 0.00003 0.00002 1.91633 A22 1.92332 0.00000 -0.00001 -0.00008 -0.00009 1.92323 A23 1.87054 -0.00002 -0.00002 -0.00017 -0.00019 1.87035 A24 1.90640 -0.00002 0.00001 -0.00005 -0.00004 1.90636 A25 1.91825 0.00002 0.00002 0.00012 0.00014 1.91839 A26 1.92886 0.00001 0.00001 0.00016 0.00016 1.92903 A27 1.95013 0.00001 0.00000 0.00005 0.00005 1.95017 A28 1.93436 0.00000 0.00001 0.00001 0.00002 1.93437 A29 1.88109 -0.00001 -0.00001 -0.00009 -0.00009 1.88100 A30 1.91052 -0.00001 -0.00002 0.00001 -0.00001 1.91051 A31 1.89747 0.00000 0.00001 0.00003 0.00004 1.89751 A32 1.88870 0.00001 0.00002 -0.00002 0.00000 1.88870 A33 1.92686 0.00000 -0.00002 0.00005 0.00003 1.92689 A34 1.92355 0.00001 0.00002 -0.00001 0.00000 1.92355 A35 1.93223 0.00000 0.00001 -0.00006 -0.00005 1.93219 A36 1.89561 0.00000 0.00000 0.00000 0.00000 1.89560 A37 1.89633 0.00000 -0.00001 0.00003 0.00003 1.89636 A38 1.88831 0.00000 0.00001 -0.00002 -0.00001 1.88830 A39 1.98023 0.00000 0.00000 -0.00002 -0.00002 1.98021 A40 2.14094 -0.00004 0.00000 -0.00025 -0.00025 2.14069 A41 2.16165 0.00004 0.00000 0.00026 0.00027 2.16192 A42 1.93129 0.00000 0.00000 0.00004 0.00004 1.93133 A43 2.10360 0.00000 0.00001 -0.00006 -0.00005 2.10355 A44 2.24806 0.00000 -0.00001 0.00002 0.00002 2.24807 A45 1.98895 -0.00001 0.00000 -0.00003 -0.00003 1.98892 A46 2.08806 0.00000 -0.00001 0.00002 0.00002 2.08808 A47 2.20609 0.00001 0.00001 0.00001 0.00002 2.20611 A48 2.11520 0.00001 0.00000 0.00003 0.00003 2.11523 A49 2.09636 0.00000 0.00000 0.00002 0.00002 2.09637 A50 2.07163 -0.00001 0.00000 -0.00005 -0.00005 2.07158 A51 2.11037 0.00000 0.00000 0.00002 0.00003 2.11040 A52 2.09810 0.00000 -0.00001 0.00001 0.00001 2.09811 A53 2.07458 0.00000 0.00001 -0.00004 -0.00003 2.07455 A54 2.09172 0.00001 0.00001 0.00001 0.00002 2.09173 A55 2.09822 0.00000 0.00001 0.00000 0.00000 2.09823 A56 2.09321 -0.00001 -0.00001 0.00000 -0.00002 2.09319 A57 2.09552 0.00001 0.00001 0.00001 0.00001 2.09553 A58 2.09694 0.00001 0.00001 0.00001 0.00002 2.09696 A59 2.09073 -0.00002 -0.00002 -0.00002 -0.00003 2.09070 A60 2.09183 0.00001 0.00001 0.00000 0.00001 2.09184 A61 2.09299 -0.00001 -0.00001 0.00001 -0.00001 2.09298 A62 2.09836 0.00000 0.00000 0.00000 0.00000 2.09836 A63 2.11006 0.00000 0.00000 0.00004 0.00003 2.11009 A64 2.08359 0.00000 0.00000 -0.00002 -0.00002 2.08357 A65 2.08950 0.00000 0.00001 -0.00002 -0.00001 2.08949 A66 2.10488 -0.00003 -0.00001 -0.00012 -0.00012 2.10476 A67 2.13951 0.00003 0.00000 0.00012 0.00012 2.13963 A68 2.03874 0.00000 0.00001 0.00000 0.00000 2.03874 A69 2.09412 0.00000 0.00000 0.00001 0.00001 2.09414 A70 2.09045 0.00000 0.00000 0.00003 0.00003 2.09048 A71 2.09861 0.00000 0.00001 -0.00005 -0.00004 2.09857 A72 2.06799 0.00000 0.00000 -0.00002 -0.00002 2.06797 A73 2.07504 -0.00001 -0.00001 0.00001 0.00000 2.07504 A74 2.14016 0.00001 0.00000 0.00002 0.00002 2.14018 A75 2.06052 -0.00001 0.00000 -0.00003 -0.00003 2.06049 A76 2.10190 0.00001 0.00000 0.00004 0.00004 2.10194 A77 2.12077 0.00000 0.00000 -0.00001 -0.00001 2.12076 A78 2.08078 0.00001 0.00000 0.00003 0.00004 2.08082 A79 2.12042 0.00000 0.00000 -0.00004 -0.00003 2.12039 A80 2.08198 0.00000 -0.00001 0.00000 -0.00001 2.08198 A81 2.08060 0.00002 0.00001 0.00007 0.00008 2.08068 A82 2.05053 -0.00001 0.00000 -0.00004 -0.00004 2.05049 A83 2.15205 -0.00001 -0.00001 -0.00003 -0.00004 2.15201 A84 3.14144 0.00000 0.00003 -0.00003 0.00000 3.14144 A85 3.14223 -0.00002 -0.00014 -0.00016 -0.00030 3.14192 D1 0.00087 0.00001 -0.00002 0.00027 0.00025 0.00112 D2 3.11456 0.00001 0.00001 -0.00005 -0.00004 3.11452 D3 0.00625 -0.00001 0.00003 -0.00027 -0.00025 0.00600 D4 -3.11405 -0.00001 0.00002 -0.00028 -0.00026 -3.11431 D5 1.27566 -0.00001 -0.00010 -0.00021 -0.00031 1.27536 D6 -0.82495 0.00000 -0.00010 -0.00011 -0.00021 -0.82517 D7 -2.92461 0.00000 -0.00009 -0.00015 -0.00024 -2.92485 D8 0.00005 0.00000 0.00001 0.00005 0.00006 0.00010 D9 3.12538 0.00000 -0.00006 -0.00006 -0.00012 3.12526 D10 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D11 -3.13163 0.00000 -0.00003 0.00011 0.00008 -3.13155 D12 -3.12423 0.00000 0.00007 0.00011 0.00018 -3.12406 D13 0.02802 0.00000 0.00005 0.00022 0.00027 0.02829 D14 -1.53770 0.00001 -0.00018 0.00063 0.00046 -1.53725 D15 2.60159 0.00000 -0.00020 0.00073 0.00053 2.60212 D16 0.56497 0.00000 -0.00021 0.00075 0.00054 0.56551 D17 1.58401 0.00000 -0.00026 0.00051 0.00025 1.58426 D18 -0.55988 0.00000 -0.00028 0.00060 0.00032 -0.55956 D19 -2.59650 0.00000 -0.00029 0.00062 0.00033 -2.59617 D20 0.00061 0.00000 -0.00001 -0.00008 -0.00008 0.00053 D21 3.13450 0.00000 -0.00001 -0.00001 -0.00002 3.13448 D22 -0.00101 0.00000 0.00000 0.00008 0.00008 -0.00094 D23 -3.13475 0.00000 0.00001 0.00000 0.00001 -3.13475 D24 0.00098 0.00000 0.00001 -0.00004 -0.00003 0.00095 D25 3.13146 0.00000 0.00002 -0.00015 -0.00013 3.13133 D26 -0.00776 -0.00001 0.00001 -0.00019 -0.00018 -0.00795 D27 -3.12107 0.00000 -0.00002 0.00014 0.00012 -3.12095 D28 0.01289 0.00000 0.00001 -0.00002 -0.00001 0.01288 D29 -3.14105 0.00000 0.00000 0.00004 0.00004 -3.14101 D30 0.94342 0.00000 -0.00012 0.00004 -0.00009 0.94334 D31 3.05427 -0.00001 -0.00013 -0.00008 -0.00021 3.05406 D32 -1.11001 0.00001 -0.00011 0.00016 0.00005 -1.10996 D33 3.06899 0.00000 -0.00010 -0.00010 -0.00020 3.06879 D34 -1.10334 -0.00001 -0.00011 -0.00022 -0.00033 -1.10367 D35 1.01557 0.00001 -0.00009 0.00002 -0.00007 1.01550 D36 -1.12867 0.00000 -0.00008 -0.00003 -0.00011 -1.12878 D37 0.98218 -0.00001 -0.00009 -0.00015 -0.00023 0.98194 D38 3.10109 0.00001 -0.00006 0.00009 0.00003 3.10111 D39 -1.06214 0.00001 0.00003 -0.00013 -0.00010 -1.06224 D40 1.07375 0.00000 0.00001 -0.00008 -0.00007 1.07368 D41 3.13747 0.00001 0.00003 -0.00015 -0.00012 3.13735 D42 3.11448 0.00001 0.00004 -0.00009 -0.00005 3.11443 D43 -1.03282 0.00000 0.00001 -0.00003 -0.00002 -1.03284 D44 1.03090 0.00001 0.00004 -0.00010 -0.00006 1.03084 D45 1.00202 -0.00001 0.00000 -0.00030 -0.00029 1.00173 D46 3.13790 -0.00002 -0.00002 -0.00024 -0.00026 3.13764 D47 -1.08156 -0.00001 0.00000 -0.00031 -0.00031 -1.08187 D48 -0.00807 -0.00001 -0.00003 -0.00016 -0.00019 -0.00826 D49 -3.13775 -0.00001 -0.00003 -0.00009 -0.00012 -3.13787 D50 2.07359 0.00000 -0.00004 -0.00016 -0.00020 2.07339 D51 -1.05609 0.00000 -0.00004 -0.00009 -0.00013 -1.05622 D52 -2.10419 0.00000 -0.00002 -0.00004 -0.00006 -2.10425 D53 1.04932 0.00000 -0.00001 0.00002 0.00001 1.04932 D54 1.01136 0.00000 -0.00003 -0.00018 -0.00021 1.01116 D55 3.10547 0.00000 -0.00004 -0.00015 -0.00019 3.10528 D56 -1.08926 0.00000 -0.00001 -0.00022 -0.00023 -1.08950 D57 -1.13811 0.00000 -0.00003 -0.00023 -0.00025 -1.13836 D58 0.95600 0.00000 -0.00003 -0.00020 -0.00024 0.95576 D59 3.04445 0.00000 -0.00001 -0.00027 -0.00028 3.04417 D60 3.08524 0.00000 -0.00004 -0.00023 -0.00027 3.08497 D61 -1.10384 0.00000 -0.00005 -0.00021 -0.00025 -1.10409 D62 0.98461 0.00000 -0.00002 -0.00027 -0.00030 0.98432 D63 2.35894 0.00000 0.00004 0.00057 0.00061 2.35954 D64 -0.81348 0.00000 0.00007 0.00021 0.00028 -0.81320 D65 -1.76547 0.00000 0.00002 0.00064 0.00067 -1.76480 D66 1.34530 0.00000 0.00005 0.00029 0.00034 1.34564 D67 0.29984 0.00001 0.00003 0.00068 0.00071 0.30055 D68 -2.87257 0.00000 0.00006 0.00032 0.00038 -2.87219 D69 -0.01196 0.00001 -0.00003 0.00023 0.00020 -0.01176 D70 -3.14022 0.00001 -0.00001 0.00016 0.00014 -3.14008 D71 3.10609 0.00000 -0.00002 0.00024 0.00022 3.10631 D72 -0.02218 0.00000 -0.00001 0.00017 0.00016 -0.02201 D73 2.88193 0.00001 -0.00011 0.00104 0.00093 2.88286 D74 -0.26147 0.00001 -0.00011 0.00104 0.00092 -0.26055 D75 -0.27367 0.00001 -0.00012 0.00111 0.00099 -0.27269 D76 2.86610 0.00001 -0.00013 0.00111 0.00098 2.86709 D77 3.13055 0.00000 -0.00001 0.00008 0.00007 3.13062 D78 -0.02853 0.00000 -0.00003 0.00016 0.00013 -0.02840 D79 -0.00925 0.00000 -0.00001 0.00008 0.00007 -0.00918 D80 3.11486 0.00000 -0.00003 0.00016 0.00013 3.11499 D81 -3.13360 0.00000 0.00001 -0.00007 -0.00006 -3.13366 D82 -0.00079 0.00000 0.00002 -0.00007 -0.00005 -0.00083 D83 0.00623 0.00000 0.00001 -0.00007 -0.00006 0.00616 D84 3.13904 0.00000 0.00002 -0.00007 -0.00005 3.13898 D85 0.00604 0.00000 0.00000 -0.00003 -0.00003 0.00601 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.11829 0.00000 0.00002 -0.00011 -0.00009 -3.11838 D88 0.01434 0.00000 0.00001 -0.00008 -0.00006 0.01428 D89 3.13871 0.00000 0.00001 -0.00005 -0.00003 3.13868 D90 0.00030 0.00000 0.00001 -0.00003 -0.00002 0.00028 D91 0.00605 0.00000 0.00002 -0.00008 -0.00006 0.00599 D92 -3.13236 0.00000 0.00001 -0.00006 -0.00005 -3.13241 D93 3.14150 0.00000 -0.00002 0.00006 0.00004 3.14155 D94 0.00351 0.00000 -0.00002 0.00004 0.00002 0.00353 D95 -0.00328 0.00000 -0.00001 0.00004 0.00003 -0.00325 D96 -3.14127 0.00000 -0.00001 0.00002 0.00001 -3.14126 D97 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D98 -3.13283 0.00000 -0.00001 0.00001 0.00000 -3.13283 D99 3.13793 0.00000 0.00000 0.00003 0.00003 3.13796 D100 0.00515 0.00000 -0.00001 0.00003 0.00002 0.00517 D101 -3.13026 0.00000 0.00000 0.00007 0.00007 -3.13019 D102 0.01209 0.00000 -0.00002 0.00012 0.00010 0.01218 D103 0.00009 0.00000 0.00000 0.00001 0.00001 0.00010 D104 -3.14075 0.00000 -0.00003 0.00006 0.00004 -3.14072 D105 -0.00852 0.00000 -0.00001 -0.00005 -0.00007 -0.00859 D106 3.13091 0.00000 -0.00001 -0.00004 -0.00005 3.13086 D107 -3.13863 0.00000 -0.00001 0.00001 0.00000 -3.13863 D108 0.00080 0.00000 0.00000 0.00002 0.00002 0.00082 D109 3.14081 0.00000 0.00000 -0.00004 -0.00003 3.14078 D110 -0.00093 0.00000 0.00001 -0.00004 -0.00002 -0.00096 D111 -0.00153 0.00000 0.00003 -0.00009 -0.00006 -0.00160 D112 3.13990 0.00000 0.00004 -0.00009 -0.00005 3.13985 D113 -3.14087 0.00000 -0.00001 0.00003 0.00002 -3.14085 D114 0.00060 0.00000 0.00000 0.00002 0.00002 0.00062 D115 0.00088 0.00000 -0.00001 0.00003 0.00001 0.00089 D116 -3.14084 0.00000 -0.00001 0.00002 0.00001 -3.14083 D117 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 D118 -3.14103 0.00000 0.00001 -0.00001 0.00000 -3.14103 D119 -3.14146 0.00000 0.00000 0.00001 0.00001 -3.14145 D120 0.00069 0.00000 0.00001 -0.00001 0.00000 0.00069 D121 3.13860 0.00000 0.00001 -0.00002 -0.00001 3.13860 D122 -0.00086 0.00000 0.00000 -0.00003 -0.00003 -0.00089 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14019 0.00000 0.00000 -0.00001 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004611 0.000006 NO RMS Displacement 0.000815 0.000004 NO Predicted change in Energy=-7.595772D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977816 7.978897 6.708359 2 9 0 -1.990525 10.824685 2.785480 3 9 0 2.388866 9.338245 -0.082961 4 8 0 1.104433 8.426864 4.470381 5 7 0 1.120433 11.246730 5.076369 6 7 0 2.164661 10.972188 5.906392 7 7 0 2.660835 12.731111 4.559372 8 7 0 -0.490501 7.369030 6.504747 9 7 0 3.757614 4.164480 12.008334 10 6 0 3.056212 11.887280 5.555001 11 6 0 1.439077 12.294596 4.285859 12 6 0 -0.095630 10.449172 5.110240 13 6 0 -0.041980 9.199521 4.173157 14 6 0 -1.346696 8.339147 4.379988 15 6 0 -1.371815 7.106969 3.451544 16 6 0 -1.471538 7.889381 5.817001 17 6 0 -2.190732 7.268176 8.070909 18 6 0 -0.870265 7.016214 7.790573 19 6 0 2.974340 4.649130 11.296124 20 6 0 0.118078 6.414374 8.703093 21 6 0 -0.125467 6.326933 10.085946 22 6 0 0.803725 5.747342 10.938349 23 6 0 2.010800 5.244835 10.420389 24 6 0 2.269331 5.332889 9.041925 25 6 0 1.330372 5.911883 8.197985 26 6 0 0.080514 9.646973 2.713144 27 6 0 1.194203 9.282978 1.947622 28 6 0 1.298852 9.707038 0.628994 29 6 0 0.331016 10.491905 0.015901 30 6 0 -0.784604 10.862636 0.765921 31 6 0 -0.886607 10.438645 2.083713 32 1 0 4.021735 11.952167 6.038153 33 1 0 0.761907 12.702270 3.549161 34 1 0 0.928201 7.982057 5.323997 35 1 0 -2.204825 8.972910 4.144776 36 1 0 -2.741404 7.062439 8.976663 37 1 0 -1.041229 6.728813 10.505233 38 1 0 0.605563 5.688324 12.002703 39 1 0 3.199242 4.945831 8.640219 40 1 0 1.528374 5.971275 7.134580 41 1 0 1.970725 8.670857 2.386261 42 1 0 0.448543 10.802216 -1.015809 43 1 0 -1.573656 11.473730 0.342892 44 1 0 -0.935528 11.089625 4.839606 45 1 0 -0.224119 10.125146 6.143112 46 1 0 -0.492825 6.482129 3.624230 47 1 0 -2.267186 6.509496 3.641141 48 1 0 -1.382068 7.413477 2.403189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945931 0.000000 3 F 8.761913 5.442106 0.000000 4 O 4.676963 4.262300 4.818019 0.000000 5 N 5.489788 3.886432 5.645345 2.884288 0.000000 6 N 6.004000 5.198790 6.212277 3.108839 1.361882 7 N 7.680890 5.330695 5.756454 4.577865 2.200798 8 N 2.569073 5.293824 7.454291 2.793112 4.435304 9 N 9.381127 12.745998 13.222736 9.056933 10.255005 10 C 7.281153 5.853966 6.223307 4.118291 2.094430 11 C 6.633454 4.021685 5.359916 3.886564 1.350727 12 C 4.118646 3.022606 5.863123 2.437067 1.454666 13 C 4.066485 2.891995 4.903346 1.414073 2.521519 14 C 2.865597 3.022395 5.905127 2.454363 3.876301 15 C 3.734480 3.827251 5.622636 2.985290 5.097938 16 C 1.752543 4.251527 7.198019 2.955994 4.305652 17 C 1.726606 6.373743 9.578282 5.016420 5.979964 18 C 2.557288 6.388301 8.832118 4.112547 5.406204 19 C 8.219678 11.628345 12.321288 8.022381 9.254763 20 C 4.001407 7.675623 9.534161 4.789453 6.124500 21 C 4.719426 8.775251 10.899383 6.120208 7.131096 22 C 6.096943 10.002826 11.699425 7.007488 8.044028 23 C 6.792684 10.268260 11.279153 6.808040 8.085422 24 C 6.322930 9.351433 9.965978 5.641692 7.212428 25 C 5.005199 8.028648 9.024103 4.502356 6.184590 26 C 5.300717 2.383577 3.638957 2.371699 3.037348 27 C 6.463048 3.636119 2.356595 2.665577 3.694701 28 C 7.631188 4.088956 1.353151 4.053750 4.709737 29 C 7.877345 3.629168 2.361239 4.970408 5.176994 30 C 6.959791 2.352510 3.621502 4.819177 4.728283 31 C 5.640112 1.363869 4.078489 3.702389 3.692857 32 H 8.076495 6.928085 6.853239 4.836974 3.136913 33 H 6.802670 3.418248 5.211139 4.386919 2.139977 34 H 4.144085 4.800371 5.762636 0.978556 3.279689 35 H 2.856140 2.307094 6.253737 3.369773 4.134666 36 H 2.457843 7.283479 10.657193 6.079367 6.901766 37 H 4.441772 8.790445 11.431734 6.626212 7.386266 38 H 6.790981 10.866420 12.750112 8.030215 8.895789 39 H 7.147561 9.786346 9.800198 5.821801 7.531520 40 H 4.951562 7.406275 8.010607 3.647959 5.677417 41 H 6.606617 4.526571 2.591777 2.270142 3.820313 42 H 8.909199 4.516564 2.603510 6.014214 6.145214 43 H 7.396262 2.561499 4.521418 5.787203 5.451188 44 H 4.164109 2.324360 6.192786 3.374621 2.075504 45 H 3.536770 3.857880 6.797859 2.728963 2.050295 46 H 4.234069 4.669518 5.495890 2.655033 5.235717 47 H 3.474473 4.407897 6.599210 3.966328 5.998102 48 H 4.626078 3.486073 4.909747 3.388647 5.301153 6 7 8 9 10 6 N 0.000000 7 N 2.270344 0.000000 8 N 4.515601 6.516695 0.000000 9 N 9.279876 11.405136 7.655397 0.000000 10 C 1.325041 1.363690 5.822008 10.088564 0.000000 11 C 2.213901 1.325914 5.736543 11.450372 2.095651 12 C 2.452818 3.620608 3.404092 10.095967 3.492861 13 C 3.318993 4.463911 2.998029 10.058755 4.328087 14 C 4.646766 5.948263 2.487729 10.083327 5.775422 15 C 5.785573 7.008603 3.188642 10.401344 6.847140 16 C 4.767980 6.488489 1.306213 8.919166 6.045855 17 C 6.113450 8.106309 2.313832 7.779400 7.429423 18 C 5.330163 7.454487 1.386380 6.880346 6.643966 19 C 8.347805 10.526183 6.508477 1.164323 9.238940 20 C 5.725705 7.971023 2.472743 5.406743 6.963893 21 C 6.655205 8.906178 3.747560 4.842530 7.846656 22 C 7.380498 9.639151 4.895071 3.517923 8.470713 23 C 7.293999 9.529869 5.108910 2.596170 8.299817 24 C 6.453233 8.659114 4.266124 3.518487 7.465779 25 C 5.617306 7.842928 2.881998 4.843933 6.757904 26 C 4.036916 4.424763 4.459970 11.400849 4.685073 27 C 4.412151 4.567479 5.221955 11.575320 4.823137 28 C 5.495558 5.142751 6.572102 12.893984 5.666332 29 C 6.187956 5.575412 7.247921 13.985576 6.328933 30 C 5.927445 5.454588 6.725021 13.852397 6.223911 31 C 4.920139 4.895777 5.396756 12.626640 5.449239 32 H 2.103912 2.155364 6.448498 9.816359 1.081610 33 H 3.243060 2.151112 6.224746 12.386514 3.154590 34 H 3.287689 5.112747 1.944914 8.201210 4.453376 35 H 5.117891 6.162030 3.328783 10.977578 6.177443 36 H 6.984424 8.990579 3.357221 7.734755 8.282465 37 H 7.030882 9.224214 4.088651 5.644822 8.240364 38 H 8.216752 10.451228 5.852662 3.501080 9.273920 39 H 6.697847 8.806463 4.903707 3.502355 7.597549 40 H 5.188683 7.321854 2.535008 5.655749 6.310980 41 H 4.210113 4.656643 4.971348 10.774261 4.643767 42 H 7.133780 6.300596 8.320296 14.987922 7.152122 43 H 6.721539 6.106605 7.482663 14.762457 6.983752 44 H 3.280700 3.963186 4.100435 11.016981 4.133042 45 H 2.545542 4.197886 2.792474 9.261996 3.769823 46 H 5.694833 7.061859 3.013963 9.681473 6.748274 47 H 6.684927 7.989808 3.477880 10.573894 7.805254 48 H 6.125042 7.019361 4.197576 11.367987 7.046075 11 12 13 14 15 11 C 0.000000 12 C 2.537818 0.000000 13 C 3.433034 1.562891 0.000000 14 C 4.838901 2.559421 1.576485 0.000000 15 C 5.958915 3.943379 2.582239 1.543017 0.000000 16 C 5.497453 2.990847 2.542110 1.510921 2.493492 17 C 7.264090 4.824287 4.851772 3.934752 4.694161 18 C 6.743693 4.423737 4.305645 3.689069 4.368863 19 C 10.485894 9.018334 8.974458 8.951006 9.298789 20 C 7.472215 5.406834 5.320054 4.953741 5.502566 21 C 8.467692 6.461532 6.574177 6.172388 6.795376 22 C 9.355524 7.542075 7.642027 7.372507 7.914153 23 C 9.362609 7.727862 7.673418 7.571921 7.967084 24 C 8.472003 6.872229 6.633091 6.621699 6.903454 25 C 7.487026 5.670506 5.375049 5.256939 5.590953 26 C 3.365863 2.533894 1.531945 2.554546 3.017633 27 C 3.820623 3.609131 2.547179 3.641894 3.685274 28 C 4.481940 4.751516 3.823152 4.789572 4.675425 29 C 4.765504 5.112351 4.369458 5.147265 5.114789 30 C 4.402867 4.418003 3.863509 4.443582 4.654290 31 C 3.701730 3.128197 2.571886 3.145226 3.634068 32 H 3.139731 4.480258 5.250624 6.680080 7.697848 33 H 1.080501 2.872070 3.647583 4.916637 5.989131 34 H 4.465055 2.679660 1.935950 2.488739 3.092238 35 H 4.932699 2.749577 2.174869 1.092413 2.157826 36 H 8.176523 5.780944 5.909964 4.970374 5.692513 37 H 8.706920 6.621267 6.870086 6.340750 7.071550 38 H 10.192509 8.406152 8.605208 8.303250 8.890720 39 H 8.721409 7.321454 6.968073 7.094344 7.244821 40 H 6.935962 5.175606 4.653773 4.632561 4.823449 41 H 4.125846 3.853866 2.742893 3.884618 3.840982 42 H 5.596074 6.160295 5.452946 6.197113 6.076659 43 H 5.029650 5.095281 4.710520 5.116177 5.364052 44 H 2.719806 1.090345 2.194328 2.818765 4.240119 45 H 3.304863 1.090104 2.184188 2.749287 4.203705 46 H 6.160744 4.254811 2.808701 2.179170 1.092186 47 H 6.900683 4.732331 3.531404 2.177343 1.092982 48 H 5.943789 4.265969 2.849311 2.183083 1.092291 16 17 18 19 20 16 C 0.000000 17 C 2.446065 0.000000 18 C 2.240298 1.373210 0.000000 19 C 7.764395 6.628678 5.716026 0.000000 20 C 3.609992 2.541503 1.473677 4.242420 0.000000 21 C 4.740996 3.035067 2.509695 3.726708 1.406856 22 C 5.999446 4.416098 3.784280 2.458788 2.431340 23 C 6.349132 5.221765 4.284186 1.431846 2.810574 24 C 5.561464 4.957859 3.775781 2.458856 2.431523 25 C 4.174958 3.775427 2.495663 3.727685 1.406161 26 C 3.889977 6.286722 5.796996 10.345057 6.806658 27 C 4.901060 7.280924 6.598510 10.584702 7.417771 28 C 6.155839 8.573641 7.951969 11.923814 8.799257 29 C 6.608714 9.035197 8.600525 12.975693 9.598901 30 C 5.901317 8.261972 8.009247 12.791501 9.143334 31 C 4.558326 6.899212 6.654438 11.545297 7.811551 32 H 6.836021 8.041555 7.167027 9.059671 7.280631 33 H 5.770206 7.661178 7.279065 11.391371 8.155682 34 H 2.451610 4.216977 3.201770 7.138724 3.812115 35 H 2.123225 4.280284 4.347591 9.831612 5.720160 36 H 3.504263 1.079796 2.215876 6.623721 2.944735 37 H 4.848876 2.745579 2.735179 4.590793 2.165774 38 H 6.886356 5.076830 4.656544 2.681470 3.413535 39 H 6.200905 5.896543 4.644273 2.681873 3.413817 40 H 3.796658 4.048507 2.697349 4.599710 2.155343 41 H 4.922383 7.183345 6.325793 9.826860 6.958906 42 H 7.671937 10.100676 9.676024 13.993706 10.668618 43 H 6.543995 8.819848 8.708167 13.683301 9.917258 44 H 3.388830 5.159488 5.030422 9.922382 6.155857 45 H 2.580901 3.968153 3.577302 8.171316 4.521109 46 H 2.783250 4.824283 4.217360 8.616209 5.115920 47 H 2.696573 4.494918 4.407487 9.462204 5.596596 48 H 3.447986 5.726962 5.426202 10.281255 6.552666 21 22 23 24 25 21 C 0.000000 22 C 1.387773 0.000000 23 C 2.417938 1.406352 0.000000 24 C 2.795203 2.432323 1.405259 0.000000 25 C 2.419945 2.795358 2.418060 1.388925 0.000000 26 C 8.088467 9.131492 9.083306 7.965909 6.752520 27 C 8.758542 9.668835 9.421317 8.190741 7.102807 28 C 10.143359 11.054734 10.783762 9.531653 8.467220 29 C 10.906933 11.917810 11.773138 10.575520 9.429836 30 C 10.386046 11.496405 11.514457 10.411382 9.177072 31 C 9.028912 10.162191 10.240644 9.189418 7.924070 32 H 8.076334 8.536238 8.260518 7.477193 6.956532 33 H 9.173980 10.147555 10.216988 9.313998 8.248883 34 H 5.150322 6.044038 5.885373 4.758121 3.564712 35 H 6.828062 8.099895 8.429315 7.566366 6.188377 36 H 2.935065 4.259769 5.288806 5.301232 4.302264 37 H 1.084403 2.134181 3.394742 3.879392 3.408117 38 H 2.148530 1.084251 2.162196 3.414771 3.879588 39 H 3.879595 3.415015 2.161204 1.084397 2.149768 40 H 3.401801 3.878650 3.399557 2.143483 1.083311 41 H 8.317040 9.113015 8.734211 7.451782 6.465147 42 H 11.983598 12.983829 12.810611 11.592533 10.468380 43 H 11.113680 12.276285 12.377536 11.320409 10.053358 44 H 7.131866 8.292144 8.601602 7.814769 6.574346 45 H 5.475591 6.573882 6.863483 6.130753 4.938677 46 H 6.474011 7.464402 7.347572 6.188835 4.956658 47 H 6.793807 7.953655 8.115339 7.150724 5.836471 48 H 7.860305 8.966753 8.971625 7.857123 6.572045 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414878 1.389085 0.000000 29 C 2.837566 2.436830 1.388743 0.000000 30 C 2.453150 2.794175 2.386408 1.394482 0.000000 31 C 1.399375 2.384084 2.725378 2.400268 1.388074 32 H 5.648259 5.643753 6.458614 7.212578 7.216953 33 H 3.240071 3.800443 4.217476 4.189905 3.677279 34 H 3.210463 3.628093 5.015574 5.901851 5.657517 35 H 2.779695 4.059190 5.017511 5.077937 4.123682 36 H 7.339939 8.356269 9.643710 10.074535 9.256719 37 H 8.395869 9.206173 10.577613 11.228090 10.583409 38 H 10.111502 10.694517 12.082713 12.916392 12.448749 39 H 8.182751 8.223253 9.511062 10.647277 10.624697 40 H 5.929262 6.163082 7.505414 8.517356 8.356740 41 H 2.152336 1.081703 2.147806 3.409321 3.875724 42 H 3.921113 3.412626 2.151236 1.083758 2.167686 43 H 3.419271 3.877576 3.384429 2.167643 1.083971 44 H 2.763228 4.020361 4.963190 5.022901 4.082795 45 H 3.476511 4.508106 5.735830 6.163229 5.456393 46 H 3.342908 3.674485 4.752008 5.456836 5.238694 47 H 4.026988 4.747781 5.658085 5.979348 5.423538 48 H 2.687698 3.215548 3.949116 4.255646 3.864493 31 32 33 34 35 31 C 0.000000 32 H 6.482296 0.000000 33 H 3.160559 4.169437 0.000000 34 H 4.452840 5.083477 5.045602 0.000000 35 H 2.852027 7.157576 4.802539 3.491161 0.000000 36 H 7.896316 8.847844 8.575469 5.258676 5.223500 37 H 9.203736 8.536500 9.344540 5.682824 6.844366 38 H 11.098580 9.299560 10.985547 7.068976 8.968490 39 H 9.479079 7.519042 9.592800 5.037224 8.101254 40 H 7.162456 6.571915 7.664789 2.771581 5.646726 41 H 3.373566 5.320710 4.366448 3.192427 4.540795 42 H 3.394385 7.990524 4.954529 6.955322 6.084271 43 H 2.138667 7.998331 4.152630 6.577422 4.594214 44 H 2.832157 5.172519 2.673417 3.655831 2.564056 45 H 4.125032 4.623450 3.787136 2.567415 3.040426 46 H 4.264068 7.491969 6.345876 2.675501 3.066904 47 H 4.446323 8.655568 6.894514 3.900120 2.515144 48 H 3.082075 7.938121 5.820757 3.767194 2.478282 36 37 38 39 40 36 H 0.000000 37 H 2.310504 0.000000 38 H 4.716704 2.457022 0.000000 39 H 6.315417 4.963758 4.311005 0.000000 40 H 4.776496 4.305581 4.962889 2.471899 0.000000 41 H 8.259816 8.874745 10.160469 7.382212 5.479959 42 H 11.136032 12.310420 13.987788 11.623359 9.535872 43 H 9.765508 11.228130 13.197391 11.586184 9.275054 44 H 6.049352 7.150327 9.102690 8.323893 6.126600 45 H 4.872978 5.588457 7.396524 6.691804 4.616154 46 H 5.834501 6.907228 8.487367 6.414960 4.082741 47 H 5.385019 6.976162 8.879343 7.570843 5.186528 48 H 6.721725 8.138062 9.953768 8.122698 5.739049 41 42 43 44 45 41 H 0.000000 42 H 4.293461 0.000000 43 H 4.959243 2.527111 0.000000 44 H 4.507288 6.023633 4.557981 0.000000 45 H 4.587616 7.222261 6.105939 1.770720 0.000000 46 H 3.520252 6.409313 6.070540 4.785619 4.437177 47 H 4.919968 6.891285 6.000254 4.918050 4.848392 48 H 3.580853 5.150168 4.557102 4.432786 4.762459 46 47 48 46 H 0.000000 47 H 1.774652 0.000000 48 H 1.774572 1.770068 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): 0.2268606 0.0712268 0.0648153 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 3103.0473381053 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000264 -0.000330 0.000344 Rot= 1.000000 0.000012 0.000002 -0.000005 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 3028 2557. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2431 2251. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406139 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000007900 0.000009160 0.000004077 2 9 0.000003029 -0.000000386 0.000011103 3 9 -0.000005717 0.000000340 -0.000001555 4 8 -0.000003014 -0.000000180 -0.000011663 5 7 -0.000002788 -0.000009015 0.000012044 6 7 0.000005540 -0.000004909 0.000005993 7 7 -0.000007263 -0.000006917 0.000006860 8 7 -0.000025577 0.000015663 -0.000018030 9 7 -0.000020448 0.000009101 -0.000017697 10 6 -0.000009101 0.000001729 -0.000021171 11 6 0.000010674 -0.000004327 0.000009065 12 6 0.000015485 -0.000005365 -0.000013462 13 6 -0.000007320 -0.000000912 0.000002310 14 6 0.000027038 0.000019772 0.000008735 15 6 -0.000012148 0.000006749 0.000005177 16 6 0.000029888 -0.000026049 0.000007444 17 6 -0.000001623 0.000001834 -0.000003407 18 6 0.000004856 -0.000004289 0.000009891 19 6 0.000028772 -0.000021353 0.000019190 20 6 0.000002757 0.000002055 -0.000003078 21 6 0.000011709 -0.000011403 -0.000003290 22 6 -0.000004570 0.000006575 -0.000023979 23 6 0.000000636 -0.000000759 -0.000002285 24 6 -0.000020768 0.000007185 0.000004518 25 6 -0.000001045 0.000000283 0.000005227 26 6 -0.000000338 0.000003464 -0.000002540 27 6 0.000007881 -0.000007218 -0.000004414 28 6 -0.000011478 0.000001723 0.000003353 29 6 0.000010274 0.000001022 -0.000005855 30 6 0.000005901 -0.000004830 0.000006879 31 6 -0.000004811 0.000001121 -0.000002451 32 1 0.000005129 -0.000000672 -0.000000344 33 1 0.000004684 0.000006866 -0.000008243 34 1 0.000001927 -0.000008072 0.000024856 35 1 -0.000009282 0.000011939 -0.000005148 36 1 -0.000000232 0.000002399 0.000006871 37 1 -0.000005527 0.000001988 0.000005146 38 1 0.000001399 -0.000002415 0.000007157 39 1 0.000005680 -0.000005250 -0.000002982 40 1 0.000001559 0.000000273 -0.000005002 41 1 -0.000003871 0.000005465 -0.000000677 42 1 -0.000001711 0.000001577 -0.000000799 43 1 -0.000006885 0.000005076 0.000000636 44 1 -0.000010978 0.000010398 -0.000008203 45 1 0.000002032 -0.000004628 0.000005511 46 1 0.000004207 0.000000658 0.000003886 47 1 -0.000007101 -0.000006408 0.000001232 48 1 0.000000437 0.000000940 -0.000010885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029888 RMS 0.000009592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000032928 RMS 0.000006276 Search for a local minimum. Step number 13 out of a maximum of 270 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= -7.79D-08 DEPred=-7.60D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.99D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00188 0.00231 0.00342 0.00432 0.00757 Eigenvalues --- 0.00904 0.01007 0.01214 0.01502 0.01569 Eigenvalues --- 0.01738 0.01809 0.01944 0.02007 0.02023 Eigenvalues --- 0.02083 0.02092 0.02114 0.02128 0.02129 Eigenvalues --- 0.02132 0.02153 0.02161 0.02166 0.02168 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02290 0.02405 0.02439 0.02519 0.02937 Eigenvalues --- 0.04340 0.04399 0.04619 0.05055 0.05370 Eigenvalues --- 0.05522 0.05604 0.05940 0.06516 0.06594 Eigenvalues --- 0.07211 0.08264 0.08354 0.09728 0.12739 Eigenvalues --- 0.15660 0.15884 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16004 Eigenvalues --- 0.16019 0.16068 0.16355 0.17277 0.17996 Eigenvalues --- 0.18270 0.19060 0.20617 0.21847 0.22081 Eigenvalues --- 0.22129 0.22826 0.23030 0.23337 0.23643 Eigenvalues --- 0.23982 0.24229 0.24330 0.24735 0.24962 Eigenvalues --- 0.25004 0.25029 0.25097 0.25385 0.25777 Eigenvalues --- 0.26613 0.28198 0.28555 0.28945 0.29867 Eigenvalues --- 0.30777 0.32114 0.32892 0.34343 0.34464 Eigenvalues --- 0.34513 0.34776 0.34839 0.34973 0.35215 Eigenvalues --- 0.35343 0.35386 0.35420 0.35468 0.35535 Eigenvalues --- 0.35565 0.35708 0.35829 0.35915 0.35988 Eigenvalues --- 0.38102 0.38670 0.40763 0.41165 0.41867 Eigenvalues --- 0.42415 0.42609 0.44794 0.45054 0.45707 Eigenvalues --- 0.45973 0.46088 0.46287 0.46387 0.47224 Eigenvalues --- 0.47374 0.47803 0.48592 0.49820 0.50926 Eigenvalues --- 0.51222 0.52431 0.52832 0.54416 0.58532 Eigenvalues --- 0.62331 0.64615 1.26443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.76151513D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02886 0.06529 -0.05477 -0.04524 0.00585 Iteration 1 RMS(Cart)= 0.00078669 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31183 0.00001 0.00001 0.00006 0.00006 3.31189 R2 3.26281 0.00000 -0.00001 -0.00001 -0.00002 3.26279 R3 2.57734 0.00000 -0.00001 0.00000 0.00000 2.57734 R4 2.55709 0.00000 0.00001 0.00000 0.00001 2.55710 R5 2.67221 0.00001 0.00001 -0.00001 0.00001 2.67222 R6 1.84920 0.00003 -0.00001 0.00001 0.00000 1.84921 R7 2.57358 0.00000 0.00000 0.00001 0.00001 2.57359 R8 2.55250 0.00000 -0.00001 0.00000 0.00000 2.55250 R9 2.74892 -0.00001 0.00001 -0.00002 -0.00001 2.74891 R10 2.50396 0.00000 0.00000 -0.00001 -0.00001 2.50395 R11 2.57700 -0.00001 0.00001 0.00000 0.00000 2.57701 R12 2.50561 -0.00002 0.00001 -0.00003 -0.00002 2.50560 R13 2.46838 -0.00003 0.00000 -0.00005 -0.00006 2.46833 R14 2.61988 0.00000 0.00000 0.00001 0.00001 2.61989 R15 2.20025 -0.00003 0.00000 -0.00002 -0.00001 2.20024 R16 2.04395 0.00000 0.00000 0.00001 0.00001 2.04395 R17 2.04185 0.00001 0.00000 0.00002 0.00002 2.04187 R18 2.95344 -0.00001 0.00000 -0.00004 -0.00003 2.95340 R19 2.06045 0.00002 0.00000 0.00004 0.00003 2.06049 R20 2.06000 0.00001 0.00000 0.00001 0.00001 2.06001 R21 2.97912 -0.00002 0.00000 -0.00005 -0.00005 2.97907 R22 2.89496 0.00000 -0.00001 -0.00002 -0.00003 2.89493 R23 2.91588 0.00001 0.00000 0.00000 -0.00001 2.91587 R24 2.85523 0.00000 0.00000 0.00001 0.00001 2.85523 R25 2.06436 0.00001 0.00000 0.00003 0.00003 2.06439 R26 2.06393 0.00001 0.00000 0.00001 0.00001 2.06394 R27 2.06544 0.00001 0.00000 0.00003 0.00002 2.06546 R28 2.06413 0.00001 0.00000 0.00003 0.00002 2.06415 R29 2.59499 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04052 0.00001 0.00000 0.00001 0.00001 2.04053 R31 2.78485 0.00000 0.00000 -0.00001 -0.00001 2.78483 R32 2.70580 0.00001 0.00000 0.00002 0.00002 2.70582 R33 2.65857 0.00000 0.00000 -0.00001 -0.00001 2.65857 R34 2.65726 0.00000 0.00000 -0.00001 -0.00001 2.65725 R35 2.62251 -0.00001 0.00001 -0.00001 -0.00001 2.62250 R36 2.04922 0.00001 0.00000 0.00002 0.00001 2.04924 R37 2.65762 0.00000 0.00000 -0.00001 -0.00001 2.65761 R38 2.04894 0.00001 0.00000 0.00001 0.00001 2.04895 R39 2.65555 -0.00001 0.00000 -0.00001 -0.00001 2.65554 R40 2.62469 0.00000 0.00001 0.00000 0.00000 2.62469 R41 2.04921 0.00001 0.00000 0.00001 0.00001 2.04922 R42 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R43 2.64482 0.00000 0.00000 0.00001 0.00001 2.64483 R44 2.64443 -0.00001 0.00000 -0.00002 -0.00002 2.64441 R45 2.62499 0.00000 -0.00001 0.00000 -0.00001 2.62498 R46 2.04412 -0.00001 0.00000 -0.00001 -0.00001 2.04412 R47 2.62434 0.00000 0.00000 0.00000 0.00000 2.62434 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 0.00000 0.00001 2.62309 R51 2.04841 0.00001 0.00000 0.00001 0.00001 2.04842 A1 1.55934 0.00000 0.00000 0.00000 -0.00001 1.55933 A2 1.86055 0.00001 0.00002 -0.00001 0.00000 1.86056 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11328 0.00001 -0.00001 0.00003 0.00003 2.11331 A5 2.26033 -0.00001 0.00000 -0.00004 -0.00003 2.26030 A6 1.78755 -0.00001 0.00000 -0.00003 -0.00003 1.78752 A7 1.78651 0.00000 -0.00001 -0.00002 -0.00002 1.78649 A8 1.96490 0.00001 0.00000 0.00003 0.00003 1.96492 A9 2.01073 0.00001 0.00000 0.00003 0.00003 2.01076 A10 2.12187 0.00000 0.00000 0.00001 0.00001 2.12188 A11 2.15056 -0.00001 0.00000 -0.00004 -0.00004 2.15052 A12 1.93056 0.00000 0.00000 0.00001 0.00001 1.93057 A13 2.14586 0.00001 -0.00001 0.00001 0.00000 2.14586 A14 2.20672 -0.00001 0.00001 -0.00002 -0.00001 2.20671 A15 1.97766 0.00001 0.00000 0.00006 0.00006 1.97772 A16 1.89244 0.00000 -0.00002 -0.00004 -0.00006 1.89238 A17 1.85831 0.00000 0.00001 0.00002 0.00002 1.85833 A18 1.92547 0.00000 -0.00001 -0.00007 -0.00007 1.92539 A19 1.91185 0.00000 0.00002 0.00000 0.00002 1.91187 A20 1.89545 0.00000 0.00001 0.00003 0.00003 1.89548 A21 1.91633 0.00000 0.00001 0.00007 0.00008 1.91641 A22 1.92323 0.00000 0.00001 -0.00002 -0.00001 1.92322 A23 1.87035 0.00001 -0.00001 0.00005 0.00004 1.87039 A24 1.90636 0.00000 -0.00001 -0.00007 -0.00008 1.90628 A25 1.91839 0.00000 -0.00001 -0.00002 -0.00003 1.91836 A26 1.92903 -0.00001 0.00001 -0.00001 0.00000 1.92902 A27 1.95017 0.00000 0.00001 -0.00002 -0.00001 1.95017 A28 1.93437 0.00000 0.00001 0.00002 0.00003 1.93440 A29 1.88100 0.00000 -0.00002 -0.00002 -0.00003 1.88096 A30 1.91051 -0.00001 0.00001 -0.00001 0.00000 1.91051 A31 1.89751 0.00000 0.00000 0.00000 0.00000 1.89751 A32 1.88870 0.00000 -0.00001 0.00003 0.00001 1.88871 A33 1.92689 -0.00001 0.00002 -0.00005 -0.00004 1.92685 A34 1.92355 0.00001 -0.00001 0.00004 0.00004 1.92359 A35 1.93219 0.00001 -0.00001 0.00002 0.00001 1.93220 A36 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89560 A37 1.89636 0.00000 0.00001 -0.00001 0.00000 1.89636 A38 1.88830 0.00000 0.00000 0.00001 0.00000 1.88830 A39 1.98021 0.00000 0.00000 -0.00002 -0.00001 1.98020 A40 2.14069 0.00000 -0.00003 -0.00007 -0.00011 2.14058 A41 2.16192 -0.00001 0.00003 0.00009 0.00012 2.16204 A42 1.93133 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10355 0.00000 -0.00001 -0.00001 -0.00002 2.10353 A44 2.24807 0.00000 0.00000 0.00001 0.00001 2.24808 A45 1.98892 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08808 -0.00001 0.00001 -0.00002 -0.00001 2.08807 A47 2.20611 0.00001 0.00000 0.00003 0.00003 2.20614 A48 2.11523 0.00000 0.00000 0.00002 0.00003 2.11525 A49 2.09637 0.00000 0.00000 0.00000 0.00001 2.09638 A50 2.07158 0.00000 -0.00001 -0.00002 -0.00003 2.07155 A51 2.11040 0.00000 0.00000 0.00001 0.00001 2.11041 A52 2.09811 0.00000 0.00000 0.00002 0.00003 2.09813 A53 2.07455 0.00000 0.00000 -0.00003 -0.00004 2.07451 A54 2.09173 0.00001 0.00000 0.00002 0.00002 2.09175 A55 2.09823 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09319 0.00000 0.00000 -0.00002 -0.00002 2.09318 A57 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A58 2.09696 0.00000 0.00000 0.00002 0.00002 2.09698 A59 2.09070 -0.00001 0.00000 -0.00004 -0.00004 2.09066 A60 2.09184 0.00001 0.00000 0.00002 0.00002 2.09186 A61 2.09298 0.00000 0.00000 -0.00002 -0.00001 2.09297 A62 2.09836 0.00000 0.00000 0.00000 -0.00001 2.09835 A63 2.11009 0.00000 0.00001 0.00001 0.00001 2.11011 A64 2.08357 0.00000 0.00000 0.00000 0.00000 2.08357 A65 2.08949 0.00000 0.00000 -0.00001 -0.00001 2.08948 A66 2.10476 0.00003 -0.00001 0.00005 0.00005 2.10480 A67 2.13963 -0.00003 0.00001 -0.00006 -0.00005 2.13958 A68 2.03874 0.00000 0.00000 0.00001 0.00001 2.03874 A69 2.09414 -0.00001 0.00000 -0.00002 -0.00001 2.09412 A70 2.09048 0.00000 0.00001 0.00001 0.00002 2.09050 A71 2.09857 0.00000 -0.00001 0.00000 0.00000 2.09857 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07504 -0.00001 0.00000 -0.00002 -0.00002 2.07502 A74 2.14018 0.00001 0.00000 0.00002 0.00002 2.14020 A75 2.06049 0.00000 0.00000 -0.00002 -0.00002 2.06047 A76 2.10194 0.00000 0.00001 0.00001 0.00002 2.10195 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08082 0.00000 0.00000 0.00000 0.00001 2.08083 A79 2.12039 0.00000 -0.00001 0.00001 0.00000 2.12039 A80 2.08198 0.00000 0.00000 -0.00001 -0.00001 2.08197 A81 2.08068 -0.00001 0.00000 -0.00002 -0.00002 2.08066 A82 2.05049 0.00001 0.00000 0.00002 0.00002 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14144 -0.00001 -0.00004 0.00002 -0.00001 3.14143 A85 3.14192 0.00000 0.00003 -0.00001 0.00002 3.14194 D1 0.00112 0.00000 -0.00007 -0.00005 -0.00012 0.00100 D2 3.11452 0.00000 -0.00007 0.00000 -0.00006 3.11446 D3 0.00600 0.00000 0.00007 0.00002 0.00009 0.00609 D4 -3.11431 0.00000 0.00001 -0.00011 -0.00011 -3.11441 D5 1.27536 -0.00001 -0.00002 -0.00043 -0.00046 1.27490 D6 -0.82517 0.00000 -0.00002 -0.00038 -0.00041 -0.82557 D7 -2.92485 0.00000 -0.00003 -0.00039 -0.00042 -2.92527 D8 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00008 D9 3.12526 0.00000 -0.00002 0.00000 -0.00002 3.12524 D10 -0.00070 0.00000 0.00000 -0.00003 -0.00003 -0.00074 D11 -3.13155 0.00000 0.00002 -0.00003 -0.00001 -3.13155 D12 -3.12406 0.00000 0.00002 -0.00005 -0.00003 -3.12409 D13 0.02829 0.00000 0.00004 -0.00005 -0.00001 0.02828 D14 -1.53725 0.00000 0.00004 0.00050 0.00053 -1.53671 D15 2.60212 0.00000 0.00006 0.00057 0.00063 2.60275 D16 0.56551 0.00000 0.00006 0.00055 0.00061 0.56612 D17 1.58426 0.00000 0.00002 0.00052 0.00053 1.58479 D18 -0.55956 0.00000 0.00004 0.00059 0.00063 -0.55893 D19 -2.59617 0.00000 0.00004 0.00057 0.00061 -2.59556 D20 0.00053 0.00000 0.00001 0.00007 0.00007 0.00060 D21 3.13448 0.00000 0.00000 -0.00003 -0.00003 3.13445 D22 -0.00094 0.00000 -0.00001 -0.00008 -0.00009 -0.00103 D23 -3.13475 0.00000 0.00000 0.00002 0.00002 -3.13473 D24 0.00095 0.00000 0.00001 0.00006 0.00007 0.00102 D25 3.13133 0.00000 -0.00002 0.00007 0.00005 3.13137 D26 -0.00795 0.00000 0.00005 0.00006 0.00011 -0.00783 D27 -3.12095 0.00000 0.00005 0.00001 0.00006 -3.12089 D28 0.01288 0.00000 0.00000 -0.00005 -0.00004 0.01283 D29 -3.14101 0.00000 -0.00001 -0.00004 -0.00006 -3.14106 D30 0.94334 0.00000 0.00007 0.00004 0.00011 0.94345 D31 3.05406 0.00000 0.00008 0.00002 0.00010 3.05416 D32 -1.10996 -0.00001 0.00008 -0.00005 0.00003 -1.10993 D33 3.06879 0.00000 0.00004 -0.00002 0.00002 3.06881 D34 -1.10367 0.00000 0.00005 -0.00004 0.00001 -1.10366 D35 1.01550 -0.00001 0.00005 -0.00011 -0.00006 1.01543 D36 -1.12878 0.00000 0.00005 -0.00002 0.00003 -1.12875 D37 0.98194 0.00000 0.00006 -0.00004 0.00002 0.98196 D38 3.10111 -0.00001 0.00006 -0.00011 -0.00005 3.10106 D39 -1.06224 0.00000 -0.00005 -0.00001 -0.00006 -1.06230 D40 1.07368 -0.00001 -0.00003 -0.00002 -0.00005 1.07363 D41 3.13735 0.00000 -0.00005 0.00001 -0.00004 3.13731 D42 3.11443 0.00000 -0.00006 -0.00005 -0.00011 3.11433 D43 -1.03284 -0.00001 -0.00003 -0.00006 -0.00009 -1.03293 D44 1.03084 0.00000 -0.00006 -0.00003 -0.00008 1.03075 D45 1.00173 0.00001 -0.00005 0.00003 -0.00002 1.00171 D46 3.13764 0.00000 -0.00002 0.00002 0.00000 3.13764 D47 -1.08187 0.00001 -0.00004 0.00005 0.00000 -1.08186 D48 -0.00826 0.00000 0.00000 -0.00004 -0.00004 -0.00830 D49 -3.13787 0.00000 0.00002 -0.00007 -0.00005 -3.13792 D50 2.07339 0.00000 0.00000 0.00007 0.00006 2.07346 D51 -1.05622 0.00000 0.00002 0.00004 0.00006 -1.05616 D52 -2.10425 0.00000 -0.00002 -0.00004 -0.00005 -2.10430 D53 1.04932 0.00000 0.00001 -0.00007 -0.00006 1.04926 D54 1.01116 0.00000 -0.00002 0.00000 -0.00002 1.01114 D55 3.10528 0.00000 -0.00001 -0.00002 -0.00003 3.10525 D56 -1.08950 0.00000 -0.00003 0.00003 0.00000 -1.08949 D57 -1.13836 0.00000 -0.00004 -0.00001 -0.00005 -1.13841 D58 0.95576 0.00000 -0.00004 -0.00003 -0.00006 0.95570 D59 3.04417 0.00000 -0.00005 0.00003 -0.00003 3.04415 D60 3.08497 0.00000 -0.00003 -0.00003 -0.00006 3.08491 D61 -1.10409 0.00000 -0.00002 -0.00005 -0.00007 -1.10417 D62 0.98432 0.00000 -0.00004 0.00000 -0.00004 0.98428 D63 2.35954 0.00000 0.00004 0.00007 0.00011 2.35965 D64 -0.81320 0.00000 0.00004 0.00012 0.00016 -0.81303 D65 -1.76480 0.00000 0.00007 0.00005 0.00012 -1.76468 D66 1.34564 0.00000 0.00007 0.00011 0.00017 1.34582 D67 0.30055 0.00000 0.00006 0.00006 0.00013 0.30067 D68 -2.87219 0.00000 0.00006 0.00012 0.00018 -2.87201 D69 -0.01176 0.00000 -0.00006 0.00001 -0.00005 -0.01181 D70 -3.14008 0.00000 -0.00004 0.00001 -0.00003 -3.14011 D71 3.10631 0.00000 0.00001 0.00016 0.00017 3.10648 D72 -0.02201 0.00000 0.00003 0.00016 0.00019 -0.02183 D73 2.88286 0.00001 0.00011 0.00111 0.00122 2.88408 D74 -0.26055 0.00001 0.00011 0.00109 0.00120 -0.25935 D75 -0.27269 0.00001 0.00009 0.00111 0.00120 -0.27149 D76 2.86709 0.00001 0.00009 0.00109 0.00118 2.86827 D77 3.13062 0.00000 0.00001 0.00003 0.00004 3.13067 D78 -0.02840 0.00000 0.00002 0.00008 0.00010 -0.02830 D79 -0.00918 0.00000 0.00001 0.00005 0.00006 -0.00911 D80 3.11499 0.00000 0.00002 0.00010 0.00012 3.11511 D81 -3.13366 0.00000 -0.00001 -0.00002 -0.00003 -3.13369 D82 -0.00083 0.00000 -0.00001 0.00001 0.00000 -0.00083 D83 0.00616 0.00000 -0.00001 -0.00004 -0.00005 0.00611 D84 3.13898 0.00000 -0.00001 -0.00001 -0.00002 3.13897 D85 0.00601 0.00000 0.00000 -0.00003 -0.00003 0.00598 D86 3.13868 0.00000 0.00000 0.00001 0.00001 3.13868 D87 -3.11838 0.00000 -0.00001 -0.00008 -0.00009 -3.11848 D88 0.01428 0.00000 -0.00001 -0.00004 -0.00005 0.01423 D89 3.13868 0.00000 -0.00001 0.00003 0.00002 3.13869 D90 0.00028 0.00000 -0.00001 0.00000 -0.00001 0.00028 D91 0.00599 0.00000 -0.00001 -0.00001 -0.00003 0.00596 D92 -3.13241 0.00000 -0.00001 -0.00004 -0.00005 -3.13246 D93 3.14155 0.00000 0.00001 -0.00002 0.00000 3.14154 D94 0.00353 0.00000 0.00001 -0.00002 -0.00001 0.00352 D95 -0.00325 0.00000 0.00001 0.00001 0.00002 -0.00323 D96 -3.14126 0.00000 0.00000 0.00000 0.00001 -3.14125 D97 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D98 -3.13283 0.00000 0.00000 -0.00002 -0.00002 -3.13285 D99 3.13796 0.00000 0.00000 0.00002 0.00002 3.13799 D100 0.00517 0.00000 0.00001 -0.00002 -0.00001 0.00516 D101 -3.13019 0.00000 0.00002 -0.00003 -0.00001 -3.13020 D102 0.01218 0.00000 0.00003 -0.00005 -0.00002 0.01216 D103 0.00010 0.00000 -0.00001 0.00000 0.00000 0.00009 D104 -3.14072 0.00000 0.00001 -0.00002 -0.00002 -3.14073 D105 -0.00859 0.00000 -0.00003 0.00010 0.00007 -0.00852 D106 3.13086 0.00000 -0.00001 0.00001 0.00000 3.13086 D107 -3.13863 0.00000 -0.00001 0.00007 0.00006 -3.13856 D108 0.00082 0.00000 0.00002 -0.00002 -0.00001 0.00082 D109 3.14078 0.00000 0.00000 0.00001 0.00000 3.14078 D110 -0.00096 0.00000 -0.00001 0.00003 0.00002 -0.00093 D111 -0.00160 0.00000 -0.00002 0.00003 0.00002 -0.00158 D112 3.13985 0.00000 -0.00002 0.00006 0.00004 3.13989 D113 -3.14085 0.00000 0.00001 -0.00002 -0.00001 -3.14086 D114 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D115 0.00089 0.00000 0.00002 -0.00005 -0.00003 0.00086 D116 -3.14083 0.00000 0.00001 -0.00002 -0.00001 -3.14084 D117 0.00002 0.00000 -0.00001 0.00003 0.00002 0.00004 D118 -3.14103 0.00000 -0.00001 0.00002 0.00001 -3.14102 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 -0.00001 -0.00001 0.00068 D121 3.13860 0.00000 0.00001 -0.00008 -0.00007 3.13852 D122 -0.00089 0.00000 -0.00001 0.00001 0.00000 -0.00089 D123 -0.00353 0.00000 0.00001 -0.00007 -0.00006 -0.00359 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000033 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004597 0.000006 NO RMS Displacement 0.000787 0.000004 NO Predicted change in Energy=-3.192375D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977711 7.979182 6.708425 2 9 0 -1.990289 10.824754 2.785769 3 9 0 2.388514 9.337926 -0.083356 4 8 0 1.104528 8.426608 4.470267 5 7 0 1.120713 11.246699 5.076134 6 7 0 2.165268 10.971854 5.905652 7 7 0 2.660836 12.731377 4.559159 8 7 0 -0.490429 7.369160 6.504930 9 7 0 3.757431 4.164371 12.008579 10 6 0 3.056641 11.887108 5.554250 11 6 0 1.439013 12.294895 4.285926 12 6 0 -0.095323 10.449114 5.110116 13 6 0 -0.041797 9.199426 4.173103 14 6 0 -1.346596 8.339264 4.380086 15 6 0 -1.372008 7.107099 3.451640 16 6 0 -1.471377 7.889507 5.817111 17 6 0 -2.190766 7.268335 8.070976 18 6 0 -0.870282 7.016324 7.790733 19 6 0 2.974203 4.649057 11.296352 20 6 0 0.117993 6.414412 8.703269 21 6 0 -0.126201 6.325606 10.085919 22 6 0 0.802974 5.745996 10.938320 23 6 0 2.010688 5.244796 10.420598 24 6 0 2.269842 5.334179 9.042344 25 6 0 1.330902 5.913192 8.198394 26 6 0 0.080593 9.646836 2.713085 27 6 0 1.194153 9.282750 1.947403 28 6 0 1.298630 9.706805 0.628766 29 6 0 0.330788 10.491768 0.015808 30 6 0 -0.784697 10.862572 0.765993 31 6 0 -0.886548 10.438579 2.083801 32 1 0 4.022349 11.951875 6.037053 33 1 0 0.761541 12.702840 3.549642 34 1 0 0.928456 7.982161 5.324105 35 1 0 -2.204646 8.973187 4.144947 36 1 0 -2.741492 7.062733 8.976735 37 1 0 -1.042506 6.726381 10.505094 38 1 0 0.604286 5.685920 12.002523 39 1 0 3.200244 4.948127 8.640794 40 1 0 1.529431 5.973611 7.135141 41 1 0 1.970700 8.670583 2.385922 42 1 0 0.448188 10.802079 -1.015919 43 1 0 -1.573768 11.473738 0.343087 44 1 0 -0.935215 11.089576 4.839414 45 1 0 -0.223793 10.125168 6.143023 46 1 0 -0.493062 6.482163 3.624236 47 1 0 -2.267428 6.509708 3.641336 48 1 0 -1.382337 7.413608 2.403274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945656 0.000000 3 F 8.761897 5.442100 0.000000 4 O 4.676989 4.262221 4.818153 0.000000 5 N 5.489820 3.886148 5.645447 2.884485 0.000000 6 N 6.004229 5.198458 6.211906 3.108661 1.361887 7 N 7.680880 5.330393 5.756962 4.578322 2.200798 8 N 2.569068 5.293663 7.454520 2.793195 4.435375 9 N 9.381181 12.745871 13.223256 9.057081 10.255265 10 C 7.281306 5.853596 6.223127 4.118352 2.094406 11 C 6.633350 4.021430 5.360582 3.887094 1.350725 12 C 4.118655 3.022349 5.863133 2.437125 1.454661 13 C 4.066503 2.891887 4.903370 1.414078 2.521551 14 C 2.865547 3.022225 5.905140 2.454338 3.876245 15 C 3.734362 3.827089 5.622660 2.985286 5.097933 16 C 1.752577 4.251350 7.198068 2.955969 4.305660 17 C 1.726595 6.373517 9.578420 5.016539 5.980163 18 C 2.557293 6.388132 8.832376 4.112697 5.406402 19 C 8.219738 11.628217 12.321781 8.022532 9.255021 20 C 4.001412 7.675466 9.534516 4.789624 6.124750 21 C 4.719416 8.775497 10.900093 6.120822 7.132314 22 C 6.096943 10.003009 11.700139 7.008019 8.045118 23 C 6.792733 10.268124 11.279606 6.808193 8.085678 24 C 6.322977 9.350929 9.966066 5.641362 7.211741 25 C 5.005244 8.028092 9.024120 4.501938 6.183768 26 C 5.300664 2.383554 3.638956 2.371727 3.037336 27 C 6.463054 3.636111 2.356592 2.665680 3.694786 28 C 7.631122 4.088944 1.353157 4.053851 4.709778 29 C 7.877206 3.629182 2.361233 4.970489 5.176949 30 C 6.959580 2.352526 3.621492 4.819205 4.728156 31 C 5.639924 1.363867 4.078485 3.702382 3.692724 32 H 8.076750 6.927703 6.852849 4.836942 3.136899 33 H 6.802416 3.418081 5.212328 4.387636 2.139983 34 H 4.144212 4.800266 5.762855 0.978557 3.279582 35 H 2.856063 2.306862 6.253694 3.369750 4.134486 36 H 2.457826 7.283211 10.657331 6.079496 6.901948 37 H 4.441760 8.791072 11.432731 6.627192 7.388261 38 H 6.790966 10.866830 12.751042 8.030971 8.897405 39 H 7.147621 9.785587 9.800002 5.821096 7.530157 40 H 4.951640 7.405340 8.010202 3.646820 5.675563 41 H 6.606727 4.526562 2.591766 2.270302 3.820484 42 H 8.909042 4.516582 2.603514 6.014307 6.145168 43 H 7.395979 2.561516 4.521419 5.787218 5.451010 44 H 4.164078 2.323956 6.192666 3.374643 2.075467 45 H 3.536807 3.857601 6.797918 2.729039 2.050312 46 H 4.234001 4.669349 5.495917 2.654982 5.235750 47 H 3.474318 4.407769 6.599238 3.966323 5.998102 48 H 4.625950 3.485947 4.909750 3.388676 5.301134 6 7 8 9 10 6 N 0.000000 7 N 2.270364 0.000000 8 N 4.515669 6.516891 0.000000 9 N 9.280222 11.405699 7.655399 0.000000 10 C 1.325036 1.363693 5.822143 10.089110 0.000000 11 C 2.213909 1.325905 5.736688 11.450757 2.095627 12 C 2.452836 3.620593 3.404076 10.096064 3.492844 13 C 3.318789 4.464073 2.998093 10.058857 4.327992 14 C 4.646619 5.948297 2.487788 10.083389 5.775323 15 C 5.785397 7.008775 3.188799 10.401538 6.847070 16 C 4.768006 6.488554 1.306184 8.919156 6.045895 17 C 6.113894 8.106523 2.313830 7.779483 7.429821 18 C 5.330508 7.454777 1.386388 6.880376 6.644330 19 C 8.348160 10.526721 6.508483 1.164317 9.239476 20 C 5.726104 7.971433 2.472735 5.406779 6.964365 21 C 6.656807 8.907668 3.747686 4.842536 7.848364 22 C 7.381950 9.640586 4.895151 3.517927 8.472336 23 C 7.294369 9.530375 5.108910 2.596173 8.300342 24 C 6.452375 8.658543 4.265995 3.518511 7.465034 25 C 5.616306 7.842220 2.881824 4.843958 6.757022 26 C 4.036586 4.424934 4.460041 11.400999 4.684858 27 C 4.411787 4.567872 5.222135 11.575641 4.822953 28 C 5.495174 5.143115 6.572261 12.894356 5.666102 29 C 6.187573 5.575573 7.248020 13.985864 6.328632 30 C 5.927085 5.454562 6.725022 13.852529 6.223581 31 C 4.919808 4.895739 5.396724 12.626696 5.448944 32 H 2.103915 2.155345 6.448671 9.817053 1.081613 33 H 3.243076 2.151107 6.224894 12.386865 3.154577 34 H 3.287273 5.112860 1.945084 8.201269 4.453172 35 H 5.117704 6.161857 3.328808 10.977604 6.177233 36 H 6.984917 8.990753 3.357231 7.734893 8.282894 37 H 7.033401 9.226531 4.088920 5.644799 8.242995 38 H 8.218856 10.453302 5.852796 3.501068 9.276260 39 H 6.696078 8.805095 4.903508 3.502385 7.595843 40 H 5.186363 7.320052 2.534671 5.655769 6.308805 41 H 4.209775 4.657177 4.971628 10.774687 4.643662 42 H 7.133396 6.300754 8.320404 14.988256 7.151813 43 H 6.721191 6.106455 7.482613 14.762528 6.983393 44 H 3.280810 3.963034 4.100399 11.017092 4.133033 45 H 2.545748 4.197860 2.792428 9.262073 3.769924 46 H 5.694638 7.062141 3.014161 9.681738 6.748242 47 H 6.684808 7.989953 3.478010 10.574038 7.805215 48 H 6.124807 7.019527 4.197744 11.368229 7.045947 11 12 13 14 15 11 C 0.000000 12 C 2.537791 0.000000 13 C 3.433286 1.562874 0.000000 14 C 4.838956 2.559315 1.576459 0.000000 15 C 5.959118 3.943289 2.582208 1.543012 0.000000 16 C 5.497484 2.990811 2.542115 1.510924 2.493489 17 C 7.264172 4.824409 4.851864 3.934740 4.694105 18 C 6.743873 4.423836 4.305760 3.689115 4.368947 19 C 10.486263 9.018435 8.974564 8.951071 9.298979 20 C 7.472489 5.406947 5.320173 4.953786 5.502684 21 C 8.468897 6.462421 6.574752 6.172578 6.795324 22 C 9.356653 7.542826 7.642511 7.372661 7.914134 23 C 9.362953 7.727964 7.673525 7.571980 7.967256 24 C 8.471443 6.871607 6.632746 6.621617 6.903788 25 C 7.486336 5.669759 5.374626 5.256834 5.591315 26 C 3.366207 2.533841 1.531930 2.554507 3.017578 27 C 3.821212 3.609141 2.547205 3.641911 3.685290 28 C 4.482492 4.751486 3.823154 4.789550 4.675403 29 C 4.765852 5.112276 4.369448 5.147214 5.114728 30 C 4.402996 4.417872 3.863464 4.443476 4.654160 31 C 3.701824 3.128055 2.571826 3.145106 3.633925 32 H 3.139702 4.480259 5.250483 6.679976 7.697746 33 H 1.080510 2.872033 3.648008 4.916775 5.989487 34 H 4.465216 2.679509 1.935957 2.488887 3.092570 35 H 4.932532 2.749392 2.174831 1.092427 2.157833 36 H 8.176541 5.781049 5.910049 4.970357 5.692462 37 H 8.708865 6.622816 6.871061 6.341104 7.071403 38 H 10.194173 8.407303 8.605926 8.303477 8.890617 39 H 8.720195 7.320335 6.967399 7.094167 7.245272 40 H 6.934322 5.174039 4.652775 4.632298 4.824036 41 H 4.126541 3.853940 2.742962 3.884703 3.841085 42 H 5.596410 6.160219 5.452938 6.197062 6.076601 43 H 5.029626 5.095117 4.710462 5.116043 5.363893 44 H 2.719578 1.090363 2.194272 2.818587 4.239908 45 H 3.304761 1.090111 2.184194 2.749198 4.203650 46 H 6.161055 4.254731 2.808632 2.179141 1.092191 47 H 6.900840 4.732259 3.531401 2.177374 1.092995 48 H 5.944018 4.265875 2.849296 2.183094 1.092303 16 17 18 19 20 16 C 0.000000 17 C 2.446075 0.000000 18 C 2.240302 1.373217 0.000000 19 C 7.764392 6.628769 5.716063 0.000000 20 C 3.609974 2.541525 1.473671 4.242463 0.000000 21 C 4.741098 3.034990 2.509706 3.726724 1.406854 22 C 5.999508 4.416068 3.784286 2.458800 2.431343 23 C 6.349123 5.221843 4.284213 1.431856 2.810607 24 C 5.561344 4.957977 3.775780 2.458875 2.431528 25 C 4.174817 3.775552 2.495655 3.727709 1.406154 26 C 3.889961 6.286759 5.797092 10.345204 6.806782 27 C 4.901103 7.281049 6.598718 10.585014 7.418033 28 C 6.155845 8.573710 7.952147 11.924166 8.799509 29 C 6.608682 9.035180 8.600625 12.975962 9.599068 30 C 5.901223 8.261860 8.009240 12.791621 9.143377 31 C 4.558223 6.899108 6.654410 11.545348 7.811555 32 H 6.836097 8.042088 7.167489 9.060353 7.281223 33 H 5.770226 7.661097 7.279160 11.391699 8.155879 34 H 2.451700 4.217154 3.201961 7.138795 3.812275 35 H 2.123247 4.280235 4.347597 9.831641 5.720165 36 H 3.504279 1.079801 2.215892 6.623867 2.944785 37 H 4.849122 2.745387 2.735230 4.590786 2.165792 38 H 6.886472 5.076752 4.656553 2.681468 3.413540 39 H 6.200722 5.896698 4.644268 2.681888 3.413820 40 H 3.796408 4.048699 2.697345 4.599726 2.155340 41 H 4.922502 7.183588 6.326116 9.827281 6.959290 42 H 7.671903 10.100648 9.676127 13.994015 10.668800 43 H 6.543862 8.819658 8.708093 13.683360 9.917232 44 H 3.388775 5.159581 5.030496 9.922494 6.155955 45 H 2.580865 3.968309 3.577403 8.171400 4.521216 46 H 2.783239 4.824288 4.217502 8.616470 5.116107 47 H 2.696579 4.494785 4.407513 9.462345 5.596649 48 H 3.447997 5.726910 5.426302 10.281488 6.552810 21 22 23 24 25 21 C 0.000000 22 C 1.387769 0.000000 23 C 2.417944 1.406347 0.000000 24 C 2.795174 2.432287 1.405252 0.000000 25 C 2.419914 2.795327 2.418067 1.388926 0.000000 26 C 8.089006 9.131971 9.083445 7.965635 6.752184 27 C 8.759194 9.669449 9.421615 8.190635 7.102641 28 C 10.143983 11.055342 10.784086 9.531600 8.467102 29 C 10.907470 11.918330 11.773378 10.575397 9.429651 30 C 10.386467 11.496795 11.514555 10.411116 9.176748 31 C 9.029317 10.162546 10.240681 9.189071 7.923665 32 H 8.078285 8.538134 8.261184 7.476427 6.955644 33 H 9.174972 10.148495 10.217281 9.313534 8.248296 34 H 5.150859 6.044468 5.885459 4.757776 3.564286 35 H 6.828233 8.100029 8.429338 7.566236 6.188223 36 H 2.934858 4.259677 5.288936 5.301478 4.302516 37 H 1.084409 2.134159 3.394735 3.879370 3.408109 38 H 2.148529 1.084257 2.162185 3.414741 3.879564 39 H 3.879571 3.414985 2.161193 1.084402 2.149770 40 H 3.401780 3.878623 3.399559 2.143479 1.083315 41 H 8.317804 9.113743 8.734622 7.451781 6.465089 42 H 11.984138 12.984363 12.810883 11.592455 10.468237 43 H 11.114022 12.276600 12.377571 11.320097 10.052991 44 H 7.132722 8.292877 8.601710 7.814192 6.573658 45 H 5.476553 6.574669 6.863570 6.130078 4.937851 46 H 6.473982 7.464413 7.347813 6.189297 4.957165 47 H 6.793482 7.953401 8.115458 7.151194 5.837001 48 H 7.860321 8.966801 8.971835 7.857460 6.572391 26 27 28 29 30 26 C 0.000000 27 C 1.399586 0.000000 28 C 2.414869 1.389079 0.000000 29 C 2.837571 2.436839 1.388742 0.000000 30 C 2.453142 2.794175 2.386395 1.394482 0.000000 31 C 1.399364 2.384085 2.725367 2.400278 1.388078 32 H 5.647956 5.643417 6.458216 7.212138 7.216533 33 H 3.240784 3.801491 4.218556 4.190749 3.677791 34 H 3.210520 3.628256 5.015738 5.901979 5.657565 35 H 2.779631 4.059170 5.017436 5.077824 4.123513 36 H 7.339964 8.356391 9.643769 10.074492 9.256571 37 H 8.396775 9.207157 10.578549 11.228945 10.584169 38 H 10.112209 10.695352 12.083541 12.917132 12.449361 39 H 8.182165 8.222825 9.510717 10.646884 10.624167 40 H 5.928431 6.162421 7.504860 8.516772 8.356026 41 H 2.152350 1.081700 2.147797 3.409321 3.875719 42 H 3.921120 3.412639 2.151248 1.083760 2.167689 43 H 3.419265 3.877582 3.384426 2.167651 1.083977 44 H 2.763085 4.020267 4.963031 5.022680 4.082517 45 H 3.476482 4.508155 5.735837 6.163174 5.456265 46 H 3.342818 3.674473 4.751980 5.456778 5.238568 47 H 4.026963 4.747811 5.658072 5.979297 5.423423 48 H 2.687649 3.215557 3.949078 4.255569 3.864352 31 32 33 34 35 31 C 0.000000 32 H 6.481939 0.000000 33 H 3.160976 4.169416 0.000000 34 H 4.452842 5.083217 5.045928 0.000000 35 H 2.851855 7.157382 4.802392 3.491256 0.000000 36 H 7.896182 8.848445 8.575277 5.258856 5.223429 37 H 9.204506 8.539434 9.346174 5.683689 6.844720 38 H 11.099162 9.302267 10.986950 7.069588 8.968708 39 H 9.478455 7.517168 9.591803 5.036548 8.101024 40 H 7.161629 6.569633 7.663418 2.770433 5.646419 41 H 3.373568 5.320423 4.367540 3.192666 4.540843 42 H 3.394395 7.990061 4.955344 6.955466 6.084153 43 H 2.138670 7.997899 4.152874 6.577444 4.594007 44 H 2.831884 5.172557 2.673035 3.655710 2.563755 45 H 4.124894 4.623614 3.786938 2.567252 3.040255 46 H 4.263919 7.491887 6.346371 2.675866 3.066898 47 H 4.446209 8.655515 6.894777 3.900449 2.515213 48 H 3.081935 7.937937 5.821198 3.767528 2.478286 36 37 38 39 40 36 H 0.000000 37 H 2.309885 0.000000 38 H 4.716485 2.456984 0.000000 39 H 6.315745 4.963742 4.310981 0.000000 40 H 4.776864 4.305590 4.962868 2.471887 0.000000 41 H 8.260069 8.875826 10.161413 7.381862 5.479367 42 H 11.135973 12.311265 13.988541 11.623024 9.535354 43 H 9.765266 11.228804 13.197924 11.585627 9.274333 44 H 6.049423 7.151847 9.103828 8.322855 6.125189 45 H 4.873114 5.590145 7.397728 6.690639 4.614490 46 H 5.834530 6.907079 8.487276 6.415577 4.083571 47 H 5.384891 6.975569 8.878896 7.571562 5.187505 48 H 6.721666 8.138013 9.953750 8.123134 5.739560 41 42 43 44 45 41 H 0.000000 42 H 4.293465 0.000000 43 H 4.959245 2.527119 0.000000 44 H 4.507271 6.023403 4.557662 0.000000 45 H 4.587747 7.222203 6.105762 1.770762 0.000000 46 H 3.520331 6.409265 6.070395 4.785437 4.437148 47 H 4.920079 6.891230 6.000101 4.917862 4.848343 48 H 3.580942 5.150092 4.556937 4.432543 4.762405 46 47 48 46 H 0.000000 47 H 1.774663 0.000000 48 H 1.774584 1.770090 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): 0.2268689 0.0712245 0.0648124 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 3103.0424372866 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000881 -0.000208 0.000335 Rot= 1.000000 0.000010 -0.000011 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3482 3407. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 3700 3699. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406143 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006936 0.000001003 -0.000001730 2 9 -0.000004223 0.000001972 0.000003648 3 9 -0.000007787 0.000000795 0.000000892 4 8 -0.000001165 0.000006981 -0.000010600 5 7 -0.000003813 -0.000015934 0.000008072 6 7 0.000002995 -0.000003033 -0.000003777 7 7 -0.000000742 -0.000019514 0.000003851 8 7 -0.000007767 0.000006077 -0.000015074 9 7 -0.000010301 0.000003810 -0.000009255 10 6 0.000005175 0.000017593 -0.000006419 11 6 -0.000002881 0.000002330 0.000002502 12 6 0.000011625 0.000009466 -0.000007413 13 6 -0.000004684 -0.000002828 0.000009521 14 6 0.000018537 0.000015912 0.000003870 15 6 -0.000012222 -0.000002303 0.000000827 16 6 -0.000000259 -0.000004858 0.000008205 17 6 0.000003759 0.000007767 0.000003389 18 6 -0.000001795 -0.000005958 0.000005055 19 6 0.000012483 -0.000012966 0.000005524 20 6 0.000000754 0.000001585 -0.000002760 21 6 0.000005785 -0.000008031 0.000005038 22 6 -0.000008912 0.000006197 -0.000012196 23 6 0.000004480 -0.000002438 -0.000001493 24 6 -0.000012341 0.000003904 -0.000000295 25 6 0.000006958 -0.000001960 -0.000001343 26 6 0.000009507 -0.000002188 -0.000004600 27 6 -0.000000156 -0.000005351 0.000002046 28 6 -0.000002187 0.000002139 -0.000004536 29 6 0.000004133 -0.000001193 -0.000002383 30 6 -0.000000996 -0.000000327 0.000006904 31 6 0.000000780 0.000007742 -0.000010900 32 1 0.000003649 -0.000003617 -0.000000085 33 1 0.000006403 0.000003722 -0.000003406 34 1 -0.000001196 -0.000008652 0.000014038 35 1 -0.000004510 0.000002016 0.000001146 36 1 0.000001532 0.000002871 0.000002574 37 1 -0.000000244 -0.000000174 0.000002582 38 1 0.000000899 -0.000001369 0.000003248 39 1 0.000002921 -0.000003911 -0.000003183 40 1 0.000000894 -0.000001549 0.000000073 41 1 -0.000002403 0.000002788 0.000001370 42 1 -0.000001044 0.000000573 0.000001244 43 1 -0.000002990 0.000003116 0.000001996 44 1 -0.000001726 0.000002053 0.000003035 45 1 0.000000017 -0.000004054 0.000001875 46 1 0.000001343 0.000000869 0.000001768 47 1 -0.000001043 0.000000048 0.000000440 48 1 -0.000000310 -0.000001121 -0.000003283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019514 RMS 0.000006129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000019110 RMS 0.000003635 Search for a local minimum. Step number 14 out of a maximum of 270 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= -3.87D-08 DEPred=-3.19D-08 R= 1.21D+00 Trust test= 1.21D+00 RLast= 3.00D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00149 0.00230 0.00323 0.00390 0.00739 Eigenvalues --- 0.00906 0.01012 0.01229 0.01516 0.01571 Eigenvalues --- 0.01738 0.01811 0.01972 0.02008 0.02027 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02134 0.02160 0.02161 0.02165 0.02166 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02286 0.02426 0.02443 0.02584 0.03049 Eigenvalues --- 0.04380 0.04454 0.04794 0.05093 0.05401 Eigenvalues --- 0.05512 0.05596 0.05975 0.06591 0.06610 Eigenvalues --- 0.07265 0.08266 0.08376 0.09716 0.12789 Eigenvalues --- 0.15707 0.15922 0.15975 0.15995 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16010 0.16035 0.16293 0.17238 0.18025 Eigenvalues --- 0.18528 0.19086 0.20791 0.22028 0.22083 Eigenvalues --- 0.22298 0.22898 0.23105 0.23525 0.23766 Eigenvalues --- 0.24006 0.24164 0.24698 0.24859 0.24964 Eigenvalues --- 0.25002 0.25082 0.25294 0.25770 0.25871 Eigenvalues --- 0.26675 0.28316 0.28654 0.29013 0.29984 Eigenvalues --- 0.31299 0.32079 0.32885 0.34386 0.34456 Eigenvalues --- 0.34490 0.34812 0.34908 0.35073 0.35294 Eigenvalues --- 0.35372 0.35388 0.35421 0.35457 0.35484 Eigenvalues --- 0.35633 0.35820 0.35920 0.35953 0.36167 Eigenvalues --- 0.37401 0.38150 0.40601 0.41183 0.41867 Eigenvalues --- 0.42403 0.42592 0.44783 0.45136 0.45779 Eigenvalues --- 0.46061 0.46209 0.46371 0.46577 0.47186 Eigenvalues --- 0.47418 0.48180 0.49347 0.49581 0.50753 Eigenvalues --- 0.51461 0.52451 0.52865 0.54323 0.58609 Eigenvalues --- 0.62249 0.63281 1.25625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-6.67508744D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35623 -0.27236 -0.12465 0.02820 0.01258 Iteration 1 RMS(Cart)= 0.00082972 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31189 0.00000 0.00003 0.00002 0.00004 3.31193 R2 3.26279 0.00001 -0.00001 0.00001 0.00000 3.26279 R3 2.57734 0.00000 0.00000 0.00001 0.00001 2.57734 R4 2.55710 -0.00001 0.00001 -0.00001 0.00000 2.55710 R5 2.67222 0.00000 0.00000 0.00001 0.00001 2.67223 R6 1.84921 0.00002 0.00000 0.00002 0.00002 1.84923 R7 2.57359 0.00000 0.00000 0.00000 0.00001 2.57360 R8 2.55250 0.00000 0.00000 0.00001 0.00000 2.55250 R9 2.74891 -0.00001 0.00000 -0.00002 -0.00002 2.74889 R10 2.50395 0.00001 0.00000 0.00001 0.00000 2.50396 R11 2.57701 -0.00001 0.00000 -0.00001 -0.00001 2.57699 R12 2.50560 -0.00001 -0.00001 -0.00001 -0.00002 2.50558 R13 2.46833 -0.00002 -0.00002 -0.00003 -0.00005 2.46828 R14 2.61989 0.00000 0.00001 0.00000 0.00001 2.61990 R15 2.20024 -0.00001 -0.00001 -0.00001 -0.00001 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95340 0.00000 -0.00001 -0.00001 -0.00002 2.95338 R19 2.06049 0.00000 0.00001 0.00000 0.00001 2.06050 R20 2.06001 0.00000 0.00001 0.00001 0.00001 2.06003 R21 2.97907 -0.00001 -0.00003 0.00001 -0.00002 2.97906 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89493 R23 2.91587 0.00001 0.00000 0.00002 0.00002 2.91589 R24 2.85523 0.00000 0.00000 -0.00001 -0.00001 2.85522 R25 2.06439 0.00000 0.00001 0.00000 0.00001 2.06440 R26 2.06394 0.00000 0.00001 0.00001 0.00001 2.06395 R27 2.06546 0.00000 0.00001 0.00000 0.00001 2.06547 R28 2.06415 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.59500 0.00000 0.00001 0.00001 0.00001 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78483 0.00000 -0.00001 0.00001 0.00000 2.78484 R32 2.70582 0.00000 0.00001 0.00000 0.00001 2.70583 R33 2.65857 0.00000 0.00000 0.00001 0.00001 2.65857 R34 2.65725 0.00000 -0.00001 0.00001 0.00000 2.65725 R35 2.62250 -0.00001 0.00000 -0.00002 -0.00002 2.62248 R36 2.04924 0.00000 0.00001 0.00000 0.00000 2.04924 R37 2.65761 0.00000 -0.00001 0.00001 0.00000 2.65761 R38 2.04895 0.00000 0.00000 0.00001 0.00001 2.04896 R39 2.65554 0.00000 -0.00001 -0.00001 -0.00001 2.65553 R40 2.62469 -0.00001 0.00000 -0.00001 0.00000 2.62469 R41 2.04922 0.00000 0.00000 0.00001 0.00001 2.04923 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64483 0.00000 0.00001 -0.00001 0.00000 2.64483 R44 2.64441 0.00001 -0.00001 0.00002 0.00001 2.64442 R45 2.62498 0.00000 -0.00001 0.00000 0.00000 2.62498 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 0.00000 -0.00001 2.62434 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62309 -0.00001 0.00000 -0.00001 -0.00001 2.62308 R51 2.04842 0.00000 0.00001 0.00000 0.00001 2.04843 A1 1.55933 -0.00001 0.00000 -0.00002 -0.00002 1.55931 A2 1.86056 0.00000 -0.00002 0.00005 0.00004 1.86059 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11331 0.00001 0.00001 0.00006 0.00007 2.11338 A5 2.26030 -0.00001 -0.00001 -0.00005 -0.00007 2.26023 A6 1.78752 0.00000 -0.00001 0.00000 -0.00001 1.78751 A7 1.78649 0.00001 -0.00001 0.00001 0.00001 1.78650 A8 1.96492 0.00000 0.00001 0.00001 0.00002 1.96495 A9 2.01076 0.00000 0.00001 -0.00001 0.00001 2.01077 A10 2.12188 0.00000 0.00001 0.00000 0.00001 2.12189 A11 2.15052 0.00000 -0.00002 0.00001 -0.00001 2.15051 A12 1.93057 0.00000 0.00001 -0.00001 0.00000 1.93057 A13 2.14586 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20671 -0.00001 -0.00001 -0.00002 -0.00003 2.20668 A15 1.97772 0.00000 0.00003 0.00001 0.00004 1.97776 A16 1.89238 0.00000 -0.00002 -0.00004 -0.00006 1.89232 A17 1.85833 0.00000 0.00000 0.00006 0.00006 1.85839 A18 1.92539 0.00000 -0.00003 -0.00002 -0.00005 1.92534 A19 1.91187 0.00000 0.00001 0.00000 0.00001 1.91188 A20 1.89548 0.00000 0.00002 -0.00001 0.00001 1.89549 A21 1.91641 0.00000 0.00003 0.00000 0.00003 1.91644 A22 1.92322 0.00000 -0.00002 0.00001 -0.00001 1.92321 A23 1.87039 0.00000 0.00000 -0.00002 -0.00002 1.87037 A24 1.90628 0.00000 -0.00003 0.00000 -0.00003 1.90625 A25 1.91836 0.00000 0.00001 -0.00001 0.00000 1.91836 A26 1.92902 0.00000 0.00001 0.00001 0.00002 1.92905 A27 1.95017 0.00000 0.00000 0.00002 0.00001 1.95018 A28 1.93440 0.00000 0.00001 -0.00001 -0.00001 1.93440 A29 1.88096 0.00000 -0.00001 0.00004 0.00003 1.88099 A30 1.91051 0.00000 0.00000 -0.00004 -0.00005 1.91046 A31 1.89751 0.00000 0.00000 0.00001 0.00002 1.89753 A32 1.88871 0.00000 0.00001 -0.00002 -0.00001 1.88870 A33 1.92685 -0.00001 -0.00002 -0.00003 -0.00004 1.92680 A34 1.92359 0.00000 0.00002 0.00002 0.00003 1.92362 A35 1.93220 0.00001 0.00000 0.00003 0.00003 1.93223 A36 1.89560 0.00000 0.00000 -0.00001 -0.00001 1.89559 A37 1.89636 0.00000 0.00000 -0.00002 -0.00002 1.89634 A38 1.88830 0.00000 0.00000 0.00000 0.00001 1.88831 A39 1.98020 0.00001 -0.00001 0.00002 0.00001 1.98021 A40 2.14058 0.00001 -0.00005 0.00002 -0.00003 2.14055 A41 2.16204 -0.00002 0.00006 -0.00004 0.00002 2.16206 A42 1.93134 0.00000 0.00000 0.00002 0.00003 1.93137 A43 2.10353 0.00000 -0.00001 -0.00002 -0.00003 2.10351 A44 2.24808 0.00000 0.00000 0.00000 0.00000 2.24808 A45 1.98890 0.00000 -0.00001 -0.00002 -0.00003 1.98887 A46 2.08807 0.00000 -0.00001 -0.00001 -0.00001 2.08805 A47 2.20614 0.00001 0.00001 0.00003 0.00005 2.20619 A48 2.11525 0.00000 0.00001 0.00001 0.00002 2.11527 A49 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A50 2.07155 0.00000 -0.00001 -0.00002 -0.00003 2.07152 A51 2.11041 0.00000 0.00001 0.00001 0.00002 2.11043 A52 2.09813 0.00000 0.00001 0.00002 0.00003 2.09816 A53 2.07451 0.00000 -0.00001 -0.00003 -0.00004 2.07447 A54 2.09175 0.00000 0.00001 0.00001 0.00002 2.09177 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09318 0.00000 -0.00001 -0.00001 -0.00002 2.09316 A57 2.09554 0.00000 0.00001 0.00000 0.00001 2.09555 A58 2.09698 0.00000 0.00001 0.00001 0.00002 2.09700 A59 2.09066 0.00000 -0.00002 -0.00002 -0.00003 2.09063 A60 2.09186 0.00000 0.00001 0.00001 0.00002 2.09188 A61 2.09297 0.00000 -0.00001 -0.00001 -0.00001 2.09296 A62 2.09835 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11011 0.00000 0.00001 0.00000 0.00001 2.11011 A64 2.08357 0.00000 0.00000 0.00001 0.00001 2.08358 A65 2.08948 0.00000 0.00000 -0.00002 -0.00002 2.08946 A66 2.10480 0.00000 0.00001 -0.00001 0.00000 2.10480 A67 2.13958 0.00000 -0.00001 0.00001 0.00000 2.13959 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09412 0.00000 0.00000 -0.00001 -0.00001 2.09411 A70 2.09050 0.00000 0.00001 -0.00001 0.00000 2.09050 A71 2.09857 0.00000 0.00000 0.00001 0.00001 2.09858 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07502 0.00000 -0.00001 -0.00001 -0.00002 2.07501 A74 2.14020 0.00000 0.00001 0.00001 0.00002 2.14022 A75 2.06047 0.00000 -0.00001 0.00000 -0.00001 2.06046 A76 2.10195 0.00000 0.00001 0.00000 0.00001 2.10196 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12076 A78 2.08083 0.00000 0.00001 0.00000 0.00000 2.08083 A79 2.12039 0.00000 0.00000 0.00001 0.00001 2.12040 A80 2.08197 0.00000 -0.00001 -0.00001 -0.00001 2.08195 A81 2.08066 0.00000 0.00000 0.00001 0.00001 2.08067 A82 2.05051 0.00000 0.00000 -0.00001 -0.00001 2.05050 A83 2.15201 0.00000 0.00000 0.00001 0.00000 2.15201 A84 3.14143 0.00000 -0.00001 -0.00003 -0.00005 3.14138 A85 3.14194 0.00000 -0.00005 0.00002 -0.00003 3.14191 D1 0.00100 0.00000 0.00001 0.00000 0.00001 0.00101 D2 3.11446 0.00000 0.00000 0.00001 0.00001 3.11447 D3 0.00609 0.00000 -0.00002 -0.00004 -0.00006 0.00603 D4 -3.11441 0.00000 -0.00007 -0.00008 -0.00015 -3.11456 D5 1.27490 0.00000 -0.00018 -0.00008 -0.00026 1.27464 D6 -0.82557 0.00000 -0.00016 -0.00009 -0.00025 -0.82582 D7 -2.92527 0.00000 -0.00016 -0.00010 -0.00026 -2.92553 D8 0.00008 0.00000 0.00000 0.00005 0.00004 0.00012 D9 3.12524 0.00000 -0.00001 0.00010 0.00009 3.12533 D10 -0.00074 0.00000 -0.00001 0.00007 0.00006 -0.00068 D11 -3.13155 0.00000 0.00000 -0.00006 -0.00007 -3.13162 D12 -3.12409 0.00000 0.00000 0.00000 0.00000 -3.12409 D13 0.02828 0.00000 0.00001 -0.00013 -0.00012 0.02816 D14 -1.53671 0.00000 0.00022 0.00018 0.00040 -1.53632 D15 2.60275 0.00000 0.00025 0.00023 0.00048 2.60323 D16 0.56612 0.00000 0.00024 0.00023 0.00047 0.56659 D17 1.58479 0.00000 0.00021 0.00025 0.00046 1.58525 D18 -0.55893 0.00000 0.00024 0.00030 0.00054 -0.55839 D19 -2.59556 0.00000 0.00023 0.00030 0.00053 -2.59503 D20 0.00060 0.00000 0.00002 -0.00015 -0.00013 0.00047 D21 3.13445 0.00000 -0.00001 0.00004 0.00002 3.13447 D22 -0.00103 0.00000 -0.00002 0.00019 0.00017 -0.00086 D23 -3.13473 0.00000 0.00001 0.00000 0.00001 -3.13472 D24 0.00102 0.00000 0.00002 -0.00015 -0.00013 0.00089 D25 3.13137 0.00000 0.00001 -0.00001 0.00000 3.13137 D26 -0.00783 0.00000 0.00000 0.00004 0.00005 -0.00779 D27 -3.12089 0.00000 0.00001 0.00003 0.00004 -3.12085 D28 0.01283 0.00000 -0.00002 -0.00008 -0.00009 0.01274 D29 -3.14106 0.00000 -0.00001 -0.00004 -0.00005 -3.14111 D30 0.94345 0.00000 0.00000 0.00039 0.00040 0.94385 D31 3.05416 0.00000 -0.00002 0.00040 0.00039 3.05455 D32 -1.10993 0.00000 -0.00002 0.00042 0.00040 -1.10953 D33 3.06881 0.00000 -0.00003 0.00034 0.00031 3.06912 D34 -1.10366 0.00000 -0.00005 0.00035 0.00030 -1.10336 D35 1.01543 0.00000 -0.00005 0.00036 0.00031 1.01575 D36 -1.12875 0.00000 -0.00002 0.00031 0.00029 -1.12846 D37 0.98196 0.00000 -0.00004 0.00032 0.00028 0.98225 D38 3.10106 0.00000 -0.00004 0.00033 0.00029 3.10136 D39 -1.06230 0.00000 -0.00001 0.00010 0.00009 -1.06221 D40 1.07363 0.00000 -0.00001 0.00005 0.00003 1.07366 D41 3.13731 0.00000 -0.00001 0.00005 0.00004 3.13735 D42 3.11433 0.00000 -0.00002 0.00009 0.00007 3.11440 D43 -1.03293 0.00000 -0.00002 0.00004 0.00002 -1.03291 D44 1.03075 0.00000 -0.00001 0.00004 0.00002 1.03078 D45 1.00171 0.00000 -0.00002 0.00009 0.00007 1.00178 D46 3.13764 0.00000 -0.00002 0.00003 0.00002 3.13765 D47 -1.08186 0.00000 -0.00001 0.00003 0.00002 -1.08184 D48 -0.00830 0.00000 -0.00003 -0.00006 -0.00009 -0.00839 D49 -3.13792 0.00000 -0.00003 -0.00007 -0.00010 -3.13802 D50 2.07346 0.00000 0.00001 -0.00007 -0.00006 2.07340 D51 -1.05616 0.00000 0.00000 -0.00008 -0.00007 -1.05624 D52 -2.10430 0.00000 -0.00002 -0.00006 -0.00008 -2.10438 D53 1.04926 0.00000 -0.00002 -0.00007 -0.00009 1.04917 D54 1.01114 0.00000 -0.00002 -0.00006 -0.00008 1.01106 D55 3.10525 0.00000 -0.00003 -0.00007 -0.00010 3.10515 D56 -1.08949 0.00000 -0.00001 -0.00004 -0.00005 -1.08954 D57 -1.13841 0.00000 -0.00003 -0.00002 -0.00005 -1.13846 D58 0.95570 0.00000 -0.00003 -0.00004 -0.00007 0.95563 D59 3.04415 0.00000 -0.00002 0.00000 -0.00002 3.04413 D60 3.08491 0.00000 -0.00004 0.00001 -0.00002 3.08488 D61 -1.10417 0.00000 -0.00004 0.00000 -0.00004 -1.10421 D62 0.98428 0.00000 -0.00003 0.00003 0.00001 0.98428 D63 2.35965 0.00000 0.00008 -0.00003 0.00005 2.35970 D64 -0.81303 0.00000 0.00007 -0.00002 0.00005 -0.81298 D65 -1.76468 0.00000 0.00008 -0.00005 0.00003 -1.76466 D66 1.34582 0.00000 0.00007 -0.00003 0.00003 1.34585 D67 0.30067 0.00000 0.00009 -0.00007 0.00002 0.30069 D68 -2.87201 0.00000 0.00008 -0.00005 0.00003 -2.87198 D69 -0.01181 0.00000 0.00002 0.00007 0.00010 -0.01171 D70 -3.14011 0.00000 0.00002 0.00003 0.00005 -3.14006 D71 3.10648 0.00000 0.00008 0.00012 0.00019 3.10667 D72 -0.02183 0.00000 0.00007 0.00007 0.00014 -0.02168 D73 2.88408 0.00000 0.00048 0.00084 0.00132 2.88539 D74 -0.25935 0.00000 0.00047 0.00082 0.00130 -0.25806 D75 -0.27149 0.00001 0.00049 0.00088 0.00137 -0.27012 D76 2.86827 0.00001 0.00048 0.00087 0.00135 2.86962 D77 3.13067 0.00000 0.00002 0.00002 0.00004 3.13071 D78 -0.02830 0.00000 0.00004 0.00006 0.00010 -0.02819 D79 -0.00911 0.00000 0.00003 0.00004 0.00006 -0.00905 D80 3.11511 0.00000 0.00005 0.00008 0.00012 3.11523 D81 -3.13369 0.00000 -0.00001 -0.00001 -0.00003 -3.13372 D82 -0.00083 0.00000 0.00000 0.00000 0.00000 -0.00084 D83 0.00611 0.00000 -0.00002 -0.00003 -0.00005 0.00606 D84 3.13897 0.00000 -0.00001 -0.00002 -0.00002 3.13894 D85 0.00598 0.00000 -0.00001 -0.00003 -0.00004 0.00594 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11848 0.00000 -0.00004 -0.00006 -0.00010 -3.11858 D88 0.01423 0.00000 -0.00002 -0.00004 -0.00006 0.01417 D89 3.13869 0.00000 0.00001 0.00002 0.00003 3.13872 D90 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D91 0.00596 0.00000 -0.00001 0.00000 -0.00001 0.00594 D92 -3.13246 0.00000 -0.00002 -0.00002 -0.00004 -3.13250 D93 3.14154 0.00000 0.00000 -0.00001 -0.00002 3.14153 D94 0.00352 0.00000 -0.00001 -0.00002 -0.00002 0.00349 D95 -0.00323 0.00000 0.00001 0.00001 0.00001 -0.00322 D96 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D97 -0.00003 0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13285 0.00000 -0.00001 -0.00001 -0.00001 -3.13287 D99 3.13799 0.00000 0.00001 0.00001 0.00002 3.13801 D100 0.00516 0.00000 0.00000 0.00000 0.00000 0.00516 D101 -3.13020 0.00000 0.00000 -0.00003 -0.00004 -3.13024 D102 0.01216 0.00000 -0.00001 -0.00006 -0.00007 0.01209 D103 0.00009 0.00000 0.00000 -0.00003 -0.00003 0.00006 D104 -3.14073 0.00000 -0.00001 -0.00005 -0.00006 -3.14079 D105 -0.00852 0.00000 0.00003 -0.00003 0.00000 -0.00852 D106 3.13086 0.00000 0.00000 0.00004 0.00004 3.13090 D107 -3.13856 0.00000 0.00003 -0.00004 -0.00002 -3.13858 D108 0.00082 0.00000 -0.00001 0.00003 0.00003 0.00084 D109 3.14078 0.00000 0.00000 0.00002 0.00002 3.14081 D110 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 D111 -0.00158 0.00000 0.00001 0.00005 0.00005 -0.00153 D112 3.13989 0.00000 0.00002 0.00002 0.00004 3.13993 D113 -3.14086 0.00000 -0.00001 0.00000 -0.00001 -3.14087 D114 0.00063 0.00000 0.00001 -0.00001 -0.00001 0.00063 D115 0.00086 0.00000 -0.00002 0.00002 0.00000 0.00086 D116 -3.14084 0.00000 -0.00001 0.00001 0.00000 -3.14083 D117 0.00004 0.00000 0.00001 -0.00002 0.00000 0.00004 D118 -3.14102 0.00000 0.00001 0.00000 0.00001 -3.14101 D119 -3.14145 0.00000 0.00000 -0.00001 -0.00001 -3.14145 D120 0.00068 0.00000 -0.00001 0.00001 0.00001 0.00069 D121 3.13852 0.00000 -0.00003 0.00006 0.00003 3.13856 D122 -0.00089 0.00000 0.00000 -0.00001 -0.00001 -0.00090 D123 -0.00359 0.00000 -0.00003 0.00004 0.00002 -0.00357 D124 3.14018 0.00000 0.00000 -0.00003 -0.00003 3.14015 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.004867 0.000006 NO RMS Displacement 0.000830 0.000004 NO Predicted change in Energy=-1.678699D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977730 7.979608 6.708636 2 9 0 -1.990078 10.824829 2.785838 3 9 0 2.388528 9.337529 -0.083328 4 8 0 1.104513 8.426316 4.470281 5 7 0 1.120922 11.246745 5.075812 6 7 0 2.166010 10.971803 5.904634 7 7 0 2.660497 12.731832 4.558406 8 7 0 -0.490518 7.369284 6.505100 9 7 0 3.757267 4.164020 12.008550 10 6 0 3.056986 11.887379 5.553059 11 6 0 1.438576 12.295271 4.285781 12 6 0 -0.095000 10.449027 5.110194 13 6 0 -0.041697 9.199340 4.173188 14 6 0 -1.346620 8.339402 4.380253 15 6 0 -1.372258 7.107160 3.451898 16 6 0 -1.471399 7.889709 5.817293 17 6 0 -2.190811 7.268735 8.071189 18 6 0 -0.870373 7.016481 7.790917 19 6 0 2.974078 4.648757 11.296326 20 6 0 0.117871 6.414429 8.703395 21 6 0 -0.126916 6.324203 10.085851 22 6 0 0.802258 5.744516 10.938184 23 6 0 2.010576 5.244607 10.420623 24 6 0 2.270300 5.335374 9.042575 25 6 0 1.331366 5.914468 8.198678 26 6 0 0.080717 9.646729 2.713162 27 6 0 1.194233 9.282531 1.947473 28 6 0 1.298704 9.706534 0.628819 29 6 0 0.330922 10.491558 0.015847 30 6 0 -0.784510 10.862487 0.766051 31 6 0 -0.886365 10.438552 2.083875 32 1 0 4.022970 11.952164 6.035313 33 1 0 0.760643 12.703333 3.549977 34 1 0 0.928537 7.982057 5.324251 35 1 0 -2.204602 8.973438 4.145136 36 1 0 -2.741519 7.063367 8.977014 37 1 0 -1.043731 6.723873 10.504972 38 1 0 0.603087 5.683345 12.002240 39 1 0 3.201168 4.950319 8.641127 40 1 0 1.530387 5.975945 7.135578 41 1 0 1.970755 8.670345 2.386006 42 1 0 0.448323 10.801816 -1.015895 43 1 0 -1.573553 11.473702 0.343151 44 1 0 -0.935009 11.089428 4.839681 45 1 0 -0.223188 10.125095 6.143148 46 1 0 -0.493352 6.482159 3.624501 47 1 0 -2.267717 6.509852 3.641707 48 1 0 -1.382613 7.413557 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945612 0.000000 3 F 8.761931 5.442091 0.000000 4 O 4.677016 4.262242 4.818129 0.000000 5 N 5.489921 3.885912 5.645234 2.884745 0.000000 6 N 6.004807 5.198226 6.210963 3.108641 1.361891 7 N 7.680932 5.329775 5.756818 4.578899 2.200792 8 N 2.569074 5.293617 7.454548 2.793193 4.435573 9 N 9.381257 12.745853 13.223168 9.057029 10.255640 10 C 7.281746 5.853151 6.222334 4.118679 2.094403 11 C 6.633168 4.020907 5.360947 3.887730 1.350726 12 C 4.118637 3.022446 5.863106 2.437146 1.454648 13 C 4.066513 2.891910 4.903368 1.414082 2.521563 14 C 2.865543 3.022176 5.905179 2.454325 3.876236 15 C 3.734306 3.827062 5.622801 2.985242 5.097961 16 C 1.752600 4.251314 7.198093 2.955961 4.305764 17 C 1.726596 6.373464 9.578435 5.016542 5.980336 18 C 2.557323 6.388119 8.832408 4.112716 5.406679 19 C 8.219822 11.628203 12.321688 8.022476 9.255399 20 C 4.001449 7.675452 9.534512 4.789615 6.125092 21 C 4.719437 8.775945 10.900450 6.121268 7.133653 22 C 6.096968 10.003373 11.700416 7.008365 8.046332 23 C 6.792810 10.268109 11.279533 6.808142 8.086046 24 C 6.323058 9.350492 9.965607 5.640820 7.211143 25 C 5.005331 8.027607 9.023667 4.501310 6.183022 26 C 5.300679 2.383567 3.638950 2.371715 3.037135 27 C 6.463092 3.636121 2.356590 2.665655 3.694593 28 C 7.631141 4.088936 1.353158 4.053825 4.709522 29 C 7.877213 3.629181 2.361219 4.970477 5.176645 30 C 6.959563 2.352520 3.621479 4.819196 4.727829 31 C 5.639913 1.363871 4.078473 3.702381 3.692434 32 H 8.077398 6.927245 6.851678 4.837182 3.136900 33 H 6.801921 3.417477 5.213401 4.388403 2.140005 34 H 4.144327 4.800334 5.762880 0.978569 3.279774 35 H 2.856039 2.306808 6.253743 3.369763 4.134391 36 H 2.457811 7.283126 10.657345 6.079493 6.902063 37 H 4.441778 8.791953 11.433447 6.628028 7.390390 38 H 6.790974 10.867448 12.751542 8.031546 8.899156 39 H 7.147719 9.784851 9.799190 5.820178 7.528869 40 H 4.951774 7.404431 8.009324 3.645477 5.673767 41 H 6.606795 4.526573 2.591772 2.270271 3.820355 42 H 8.909044 4.516581 2.603500 6.014292 6.144856 43 H 7.395931 2.561494 4.521416 5.787210 5.450669 44 H 4.163734 2.324103 6.192824 3.374651 2.075417 45 H 3.537003 3.857857 6.797818 2.728942 2.050350 46 H 4.233955 4.669296 5.496032 2.654856 5.235786 47 H 3.474241 4.407791 6.599414 3.966271 5.998140 48 H 4.625912 3.485969 4.909934 3.388670 5.301160 6 7 8 9 10 6 N 0.000000 7 N 2.270363 0.000000 8 N 4.516176 6.517318 0.000000 9 N 9.280938 11.406794 7.655414 0.000000 10 C 1.325037 1.363685 5.822745 10.090294 0.000000 11 C 2.213913 1.325896 5.736909 11.451407 2.095619 12 C 2.452875 3.620557 3.403971 10.095969 3.492850 13 C 3.318660 4.464163 2.998059 10.058801 4.327983 14 C 4.646702 5.948291 2.487773 10.083372 5.775410 15 C 5.785389 7.008881 3.188764 10.401461 6.847159 16 C 4.768404 6.488722 1.306158 8.919158 6.046276 17 C 6.114619 8.106804 2.313816 7.779570 7.430493 18 C 5.331253 7.455293 1.386392 6.880408 6.645134 19 C 8.348906 10.527772 6.508497 1.164311 9.240651 20 C 5.726919 7.972168 2.472729 5.406810 6.965358 21 C 6.658850 8.909547 3.747823 4.842525 7.850629 22 C 7.383832 9.642468 4.895240 3.517916 8.474558 23 C 7.295142 9.531344 5.108918 2.596172 8.301480 24 C 6.451890 8.658384 4.265874 3.518544 7.464876 25 C 5.615684 7.841851 2.881659 4.843985 6.756681 26 C 4.036057 4.424709 4.460029 11.400937 4.684411 27 C 4.411022 4.567776 5.222152 11.575559 4.822379 28 C 5.494301 5.142816 6.572269 12.894272 5.665314 29 C 6.186759 5.574997 7.248018 13.985796 6.327753 30 C 5.926428 5.453850 6.724997 13.852472 6.222776 31 C 4.919304 4.895168 5.396697 12.626649 5.448336 32 H 2.103922 2.155335 6.449424 9.818623 1.081615 33 H 3.243094 2.151090 6.224969 12.387376 3.154570 34 H 3.287364 5.113371 1.945152 8.201157 4.453559 35 H 5.117768 6.161616 3.328787 10.977598 6.177185 36 H 6.985645 8.990960 3.357223 7.735027 8.283551 37 H 7.036367 9.229221 4.089202 5.644748 8.246158 38 H 8.221394 10.455848 5.852940 3.501034 9.279202 39 H 6.694641 8.804139 4.903320 3.502435 7.594719 40 H 5.184384 7.318536 2.534355 5.655786 6.307133 41 H 4.208988 4.657332 4.971676 10.774597 4.643214 42 H 7.132536 6.300120 8.320401 14.988182 7.150855 43 H 6.720590 6.105609 7.482569 14.762474 6.982562 44 H 3.280896 3.962861 4.100082 11.016870 4.132996 45 H 2.545991 4.197872 2.792305 9.261823 3.770065 46 H 5.694569 7.062390 3.014108 9.681622 6.748380 47 H 6.684892 7.990036 3.477942 10.573903 7.805353 48 H 6.124690 7.019575 4.197734 11.368156 7.045913 11 12 13 14 15 11 C 0.000000 12 C 2.537741 0.000000 13 C 3.433464 1.562863 0.000000 14 C 4.838919 2.559274 1.576449 0.000000 15 C 5.959249 3.943274 2.582221 1.543023 0.000000 16 C 5.497495 2.990747 2.542097 1.510919 2.493452 17 C 7.264147 4.824331 4.851839 3.934717 4.694037 18 C 6.744097 4.423782 4.305756 3.689114 4.368889 19 C 10.486881 9.018348 8.974508 8.951053 9.298894 20 C 7.472876 5.406884 5.320147 4.953768 5.502598 21 C 8.470256 6.463154 6.575200 6.172727 6.795089 22 C 9.357978 7.543405 7.642855 7.372758 7.913898 23 C 9.363510 7.727878 7.673473 7.571961 7.967170 24 C 8.471069 6.870787 6.632231 6.621445 6.903848 25 C 7.485780 5.668817 5.374035 5.256642 5.591423 26 C 3.366256 2.533835 1.531933 2.554522 3.017661 27 C 3.821517 3.609105 2.547205 3.641956 3.685433 28 C 4.482688 4.751465 3.823149 4.789576 4.675527 29 C 4.765775 5.112298 4.369457 5.147228 5.114824 30 C 4.402667 4.417912 3.863471 4.443465 4.654214 31 C 3.701506 3.128095 2.571836 3.145094 3.633972 32 H 3.139694 4.480284 5.250436 6.680103 7.697830 33 H 1.080516 2.871985 3.648303 4.916687 5.989661 34 H 4.465688 2.679438 1.935995 2.489009 3.092702 35 H 4.932251 2.749385 2.174850 1.092435 2.157861 36 H 8.176410 5.780921 5.910005 4.970334 5.692424 37 H 8.710950 6.624235 6.871935 6.341440 7.071116 38 H 10.196045 8.408291 8.606510 8.303655 8.890308 39 H 8.719179 7.319016 6.966550 7.093892 7.245432 40 H 6.932796 5.172285 4.651611 4.631945 4.824365 41 H 4.127039 3.853863 2.742958 3.884780 3.841277 42 H 5.596318 6.160246 5.452947 6.197073 6.076691 43 H 5.029138 5.095172 4.710467 5.116007 5.363909 44 H 2.719332 1.090370 2.194232 2.818358 4.239763 45 H 3.304684 1.090119 2.184194 2.749291 4.203703 46 H 6.161323 4.254645 2.808579 2.179123 1.092197 47 H 6.900907 4.732257 3.531428 2.177412 1.093001 48 H 5.944177 4.265941 2.849367 2.183131 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446061 0.000000 18 C 2.240302 1.373223 0.000000 19 C 7.764396 6.628866 5.716101 0.000000 20 C 3.609961 2.541562 1.473672 4.242500 0.000000 21 C 4.741206 3.034908 2.509721 3.726732 1.406857 22 C 5.999575 4.416035 3.784293 2.458812 2.431347 23 C 6.349123 5.221933 4.284245 1.431862 2.810638 24 C 5.561239 4.958124 3.775791 2.458890 2.431534 25 C 4.174694 3.775715 2.495667 3.727727 1.406155 26 C 3.889962 6.286744 5.797100 10.345142 6.806764 27 C 4.901127 7.281058 6.598744 10.584931 7.418022 28 C 6.155857 8.573706 7.952164 11.924080 8.799494 29 C 6.608687 9.035168 8.600638 12.975893 9.599055 30 C 5.901209 8.261827 8.009237 12.791564 9.143355 31 C 4.558209 6.899076 6.654409 11.545302 7.811537 32 H 6.836605 8.043033 7.168537 9.061909 7.282512 33 H 5.770070 7.660764 7.279153 11.392164 8.156053 34 H 2.451798 4.217207 3.202008 7.138684 3.812251 35 H 2.123243 4.280198 4.347593 9.831638 5.720152 36 H 3.504267 1.079803 2.215900 6.624016 2.944842 37 H 4.849372 2.745171 2.735282 4.590766 2.165814 38 H 6.886589 5.076662 4.656563 2.681470 3.413546 39 H 6.200559 5.896890 4.644278 2.681901 3.413827 40 H 3.796195 4.048950 2.697375 4.599727 2.155347 41 H 4.922555 7.183624 6.326163 9.827188 6.959292 42 H 7.671907 10.100633 9.676138 13.993940 10.668785 43 H 6.543827 8.819599 8.708071 13.683306 9.917200 44 H 3.388457 5.159204 5.030196 9.922271 6.155686 45 H 2.580922 3.968334 3.577355 8.171170 4.521087 46 H 2.783183 4.824220 4.217424 8.616341 5.115989 47 H 2.696535 4.494678 4.407402 9.462203 5.596501 48 H 3.447989 5.726861 5.426269 10.281408 6.552746 21 22 23 24 25 21 C 0.000000 22 C 1.387758 0.000000 23 C 2.417948 1.406346 0.000000 24 C 2.795149 2.432258 1.405245 0.000000 25 C 2.419895 2.795305 2.418074 1.388924 0.000000 26 C 8.089427 9.132298 9.083391 7.965144 6.751650 27 C 8.759586 9.669751 9.421546 8.190143 7.102128 28 C 10.144358 11.055634 10.784015 9.531123 8.466616 29 C 10.907861 11.918641 11.773321 10.574934 9.429176 30 C 10.386873 11.497119 11.514506 10.410652 9.176261 31 C 9.029743 10.162884 10.240640 9.188605 7.923162 32 H 8.080988 8.540845 8.262687 7.476456 6.955477 33 H 9.175986 10.149506 10.217666 9.313137 8.247717 34 H 5.151243 6.044732 5.885359 4.757225 3.563640 35 H 6.828420 8.100163 8.429332 7.566053 6.188018 36 H 2.934626 4.259566 5.289073 5.301753 4.302809 37 H 1.084411 2.134125 3.394721 3.879348 3.408110 38 H 2.148523 1.084263 2.162181 3.414718 3.879548 39 H 3.879552 3.414965 2.161185 1.084408 2.149768 40 H 3.401771 3.878600 3.399552 2.143464 1.083314 41 H 8.318187 9.114034 8.734549 7.451286 6.464583 42 H 11.984519 12.984666 12.810822 11.591997 10.467774 43 H 11.114419 12.276921 12.377522 11.319640 10.052510 44 H 7.133210 8.293245 8.601472 7.813288 6.572635 45 H 5.477313 6.575209 6.863356 6.129077 4.936722 46 H 6.473659 7.464092 7.347684 6.189378 4.957314 47 H 6.792974 7.952928 8.115316 7.151390 5.837282 48 H 7.860158 8.966621 8.971758 7.857482 6.572451 26 27 28 29 30 26 C 0.000000 27 C 1.399586 0.000000 28 C 2.414861 1.389078 0.000000 29 C 2.837577 2.436848 1.388740 0.000000 30 C 2.453146 2.794180 2.386386 1.394483 0.000000 31 C 1.399369 2.384089 2.725355 2.400278 1.388076 32 H 5.647396 5.642618 6.457140 7.211002 7.215565 33 H 3.241201 3.802355 4.219416 4.191262 3.677832 34 H 3.210563 3.628285 5.015767 5.902023 5.657613 35 H 2.779667 4.059229 5.017475 5.077853 4.123516 36 H 7.339933 8.356392 9.643759 10.074468 9.256517 37 H 8.397605 9.207932 10.579303 11.229731 10.584985 38 H 10.112777 10.695884 12.084065 12.917685 12.449935 39 H 8.181335 8.221974 9.509891 10.646083 10.623379 40 H 5.927391 6.161408 7.503925 8.515870 8.355114 41 H 2.152348 1.081697 2.147800 3.409328 3.875722 42 H 3.921126 3.412647 2.151250 1.083760 2.167692 43 H 3.419268 3.877593 3.384428 2.167663 1.083983 44 H 2.763179 4.020375 4.963187 5.022888 4.082721 45 H 3.476492 4.508069 5.735780 6.163209 5.456373 46 H 3.342843 3.674568 4.752070 5.456839 5.238586 47 H 4.027075 4.747976 5.658235 5.979445 5.423535 48 H 2.687803 3.215766 3.949261 4.255719 3.864462 31 32 33 34 35 31 C 0.000000 32 H 6.481239 0.000000 33 H 3.160906 4.169404 0.000000 34 H 4.452895 5.083589 5.046452 0.000000 35 H 2.851860 7.157390 4.801980 3.491376 0.000000 36 H 7.896128 8.849421 8.574794 5.258896 5.223380 37 H 9.205351 8.543087 9.347816 5.684430 6.845121 38 H 11.099749 9.305800 10.988440 7.070045 8.968942 39 H 9.477668 7.516080 9.590891 5.035668 8.100726 40 H 7.160675 6.568010 7.662036 2.769047 5.646048 41 H 3.373570 5.319715 4.368546 3.192685 4.540926 42 H 3.394396 7.988801 4.955854 6.955508 6.084177 43 H 2.138664 7.996919 4.152614 6.577492 4.593978 44 H 2.832044 5.172563 2.672688 3.655594 2.563528 45 H 4.125017 4.623816 3.786789 2.567036 3.040455 46 H 4.263923 7.492005 6.346736 2.675932 3.066905 47 H 4.446309 8.655684 6.894823 3.900562 2.515289 48 H 3.082047 7.937846 5.821486 3.767682 2.478349 36 37 38 39 40 36 H 0.000000 37 H 2.309197 0.000000 38 H 4.716232 2.456933 0.000000 39 H 6.316115 4.963726 4.310966 0.000000 40 H 4.777295 4.305612 4.962851 2.471860 0.000000 41 H 8.260102 8.876570 10.161921 7.380992 5.478335 42 H 11.135947 12.312036 13.989086 11.622231 9.534486 43 H 9.765183 11.229613 13.198499 11.584856 9.273449 44 H 6.048981 7.153000 9.104599 8.321515 6.123483 45 H 4.873086 5.591700 7.398704 6.689126 4.612525 46 H 5.834505 6.906679 8.486860 6.415804 4.084046 47 H 5.384828 6.974837 8.878240 7.571991 5.188236 48 H 6.721639 8.137841 9.953521 8.123217 5.739767 41 42 43 44 45 41 H 0.000000 42 H 4.293472 0.000000 43 H 4.959253 2.527137 0.000000 44 H 4.507322 6.023628 4.557871 0.000000 45 H 4.587570 7.222242 6.105915 1.770778 0.000000 46 H 3.520490 6.409327 6.070387 4.785254 4.437065 47 H 4.920281 6.891378 6.000179 4.917700 4.848432 48 H 3.581186 5.150227 4.557000 4.432537 4.762533 46 47 48 46 H 0.000000 47 H 1.774665 0.000000 48 H 1.774584 1.770104 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): 0.2268714 0.0712233 0.0648107 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 3103.0428100834 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000934 -0.000153 0.000275 Rot= 1.000000 0.000009 -0.000010 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3652 149. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3702 3701. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406145 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003561 0.000000685 0.000000700 2 9 -0.000000474 0.000002869 0.000005270 3 9 -0.000005524 0.000000410 0.000001349 4 8 0.000002779 0.000005258 -0.000000241 5 7 0.000001073 -0.000011142 0.000005713 6 7 -0.000006983 0.000006962 0.000005765 7 7 -0.000003709 -0.000000376 0.000016551 8 7 0.000005140 -0.000004058 -0.000005289 9 7 0.000000546 -0.000003866 -0.000001370 10 6 0.000018584 0.000000126 -0.000017666 11 6 -0.000000110 -0.000004747 -0.000012200 12 6 0.000003650 0.000010881 -0.000005061 13 6 -0.000001280 -0.000005688 0.000008488 14 6 0.000009245 0.000008046 -0.000000646 15 6 -0.000005190 -0.000002983 -0.000002591 16 6 -0.000016715 0.000006626 0.000002963 17 6 0.000004024 0.000002030 0.000006611 18 6 -0.000005433 0.000000095 0.000004523 19 6 -0.000002851 -0.000001132 -0.000004654 20 6 -0.000000911 0.000001254 -0.000002364 21 6 0.000000450 -0.000003342 0.000006082 22 6 -0.000006900 0.000002613 -0.000000081 23 6 0.000005247 -0.000004250 -0.000001750 24 6 -0.000002156 -0.000001024 -0.000002589 25 6 0.000005227 -0.000000850 -0.000003747 26 6 0.000003678 -0.000002227 -0.000005075 27 6 -0.000003488 -0.000001384 0.000002924 28 6 0.000001962 0.000000679 -0.000008338 29 6 -0.000000002 0.000000299 0.000001159 30 6 -0.000003486 0.000002242 0.000003811 31 6 -0.000000476 0.000001099 -0.000008060 32 1 0.000001601 -0.000004357 0.000000365 33 1 0.000005929 0.000000883 0.000001271 34 1 -0.000007232 -0.000001476 -0.000001490 35 1 0.000001154 -0.000001069 0.000000626 36 1 0.000000863 0.000002505 0.000000092 37 1 0.000002848 -0.000001762 0.000000368 38 1 0.000000738 -0.000000800 -0.000000835 39 1 -0.000000733 -0.000002379 -0.000002654 40 1 -0.000000216 -0.000002560 0.000001697 41 1 -0.000002311 0.000000305 0.000000348 42 1 -0.000000724 0.000000289 0.000001213 43 1 0.000000320 0.000001506 0.000002473 44 1 0.000000422 -0.000000235 0.000006240 45 1 0.000000583 -0.000003070 -0.000002129 46 1 -0.000002193 0.000001776 0.000000352 47 1 0.000000729 0.000004951 0.000000806 48 1 -0.000001257 0.000000388 0.000001072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018584 RMS 0.000004763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000011398 RMS 0.000002432 Search for a local minimum. Step number 15 out of a maximum of 270 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= -1.77D-08 DEPred=-1.68D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.18D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00121 0.00230 0.00273 0.00410 0.00712 Eigenvalues --- 0.00905 0.01009 0.01259 0.01527 0.01577 Eigenvalues --- 0.01738 0.01809 0.01968 0.02013 0.02023 Eigenvalues --- 0.02083 0.02090 0.02115 0.02128 0.02130 Eigenvalues --- 0.02131 0.02161 0.02163 0.02166 0.02172 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02232 Eigenvalues --- 0.02287 0.02429 0.02442 0.02837 0.03533 Eigenvalues --- 0.04358 0.04583 0.04773 0.05097 0.05441 Eigenvalues --- 0.05520 0.05568 0.05951 0.06594 0.06653 Eigenvalues --- 0.07260 0.08343 0.08380 0.09715 0.12732 Eigenvalues --- 0.15585 0.15794 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16008 Eigenvalues --- 0.16014 0.16139 0.16156 0.17197 0.18174 Eigenvalues --- 0.18646 0.19090 0.20698 0.22023 0.22073 Eigenvalues --- 0.22345 0.22840 0.23224 0.23354 0.23701 Eigenvalues --- 0.24060 0.24160 0.24659 0.24841 0.24993 Eigenvalues --- 0.25018 0.25074 0.25266 0.25770 0.25924 Eigenvalues --- 0.26833 0.28202 0.28664 0.29036 0.29914 Eigenvalues --- 0.31005 0.31979 0.33432 0.34398 0.34463 Eigenvalues --- 0.34544 0.34838 0.34929 0.35136 0.35322 Eigenvalues --- 0.35361 0.35388 0.35433 0.35469 0.35483 Eigenvalues --- 0.35706 0.35836 0.35933 0.36046 0.36605 Eigenvalues --- 0.37199 0.38124 0.40759 0.41240 0.41869 Eigenvalues --- 0.42419 0.42976 0.44783 0.45250 0.45763 Eigenvalues --- 0.46037 0.46189 0.46438 0.46766 0.47129 Eigenvalues --- 0.47421 0.48017 0.49206 0.49998 0.50698 Eigenvalues --- 0.51321 0.52072 0.52949 0.54217 0.58616 Eigenvalues --- 0.62500 0.63665 1.25809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.61795071D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.89949 0.36499 -0.26627 -0.03484 0.03663 Iteration 1 RMS(Cart)= 0.00040048 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31193 0.00000 0.00001 0.00000 0.00001 3.31194 R2 3.26279 0.00000 0.00000 0.00001 0.00000 3.26280 R3 2.57734 0.00000 0.00000 0.00001 0.00001 2.57735 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67223 -0.00001 0.00000 0.00000 0.00000 2.67222 R6 1.84923 0.00000 0.00000 0.00001 0.00001 1.84924 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55250 R9 2.74889 0.00000 0.00000 -0.00001 -0.00001 2.74888 R10 2.50396 0.00001 0.00000 0.00001 0.00001 2.50396 R11 2.57699 -0.00001 0.00000 -0.00002 -0.00002 2.57698 R12 2.50558 0.00000 -0.00001 0.00000 0.00000 2.50558 R13 2.46828 0.00000 -0.00001 0.00000 -0.00001 2.46827 R14 2.61990 0.00000 0.00000 0.00001 0.00001 2.61991 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20022 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95338 0.00000 -0.00001 0.00000 -0.00001 2.95338 R19 2.06050 0.00000 0.00001 -0.00001 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97906 0.00000 -0.00001 -0.00002 -0.00003 2.97903 R22 2.89493 0.00001 -0.00001 0.00002 0.00001 2.89494 R23 2.91589 0.00000 0.00000 0.00002 0.00001 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00001 2.85523 R25 2.06440 0.00000 0.00001 0.00000 0.00000 2.06441 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06547 0.00000 0.00001 -0.00001 0.00000 2.06547 R28 2.06417 0.00000 0.00001 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70583 0.00000 0.00000 0.00000 0.00000 2.70583 R33 2.65857 0.00000 0.00000 0.00001 0.00001 2.65858 R34 2.65725 0.00000 0.00000 0.00001 0.00000 2.65725 R35 2.62248 -0.00001 0.00000 -0.00001 -0.00001 2.62247 R36 2.04924 0.00000 0.00000 -0.00001 0.00000 2.04924 R37 2.65761 0.00000 0.00000 0.00001 0.00000 2.65761 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65553 0.00000 0.00000 0.00000 -0.00001 2.65552 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04923 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04716 R43 2.64483 0.00000 0.00000 -0.00001 0.00000 2.64483 R44 2.64442 0.00000 -0.00001 0.00001 0.00001 2.64443 R45 2.62498 0.00000 0.00000 0.00001 0.00000 2.62498 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62434 0.00000 0.00000 -0.00001 0.00000 2.62433 R48 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62308 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 -0.00001 0.00000 1.55930 A2 1.86059 -0.00001 -0.00001 -0.00003 -0.00003 1.86056 A3 1.90943 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11338 0.00000 0.00000 0.00004 0.00004 2.11342 A5 2.26023 0.00000 0.00000 -0.00003 -0.00003 2.26020 A6 1.78751 0.00000 -0.00001 0.00002 0.00001 1.78752 A7 1.78650 0.00001 -0.00001 0.00002 0.00002 1.78651 A8 1.96495 0.00000 0.00000 0.00001 0.00001 1.96496 A9 2.01077 0.00000 0.00001 -0.00002 -0.00001 2.01075 A10 2.12189 0.00000 0.00000 0.00000 0.00000 2.12189 A11 2.15051 0.00000 -0.00001 0.00002 0.00001 2.15052 A12 1.93057 0.00000 0.00000 -0.00001 0.00000 1.93056 A13 2.14588 0.00000 0.00000 0.00003 0.00002 2.14591 A14 2.20668 0.00000 0.00000 -0.00002 -0.00002 2.20666 A15 1.97776 0.00000 0.00001 0.00001 0.00002 1.97778 A16 1.89232 0.00000 0.00000 -0.00001 -0.00001 1.89231 A17 1.85839 0.00000 0.00000 0.00002 0.00002 1.85841 A18 1.92534 0.00000 -0.00001 0.00001 0.00000 1.92534 A19 1.91188 0.00000 0.00000 -0.00003 -0.00003 1.91185 A20 1.89549 0.00000 0.00001 -0.00001 -0.00001 1.89548 A21 1.91644 0.00000 0.00002 -0.00001 0.00000 1.91644 A22 1.92321 0.00000 0.00000 -0.00001 -0.00001 1.92320 A23 1.87037 0.00000 0.00002 -0.00001 0.00001 1.87038 A24 1.90625 0.00000 -0.00002 0.00001 -0.00001 1.90624 A25 1.91836 0.00000 -0.00001 0.00003 0.00002 1.91838 A26 1.92905 0.00000 -0.00001 0.00000 -0.00001 1.92904 A27 1.95018 0.00000 -0.00001 0.00001 0.00000 1.95019 A28 1.93440 0.00000 0.00001 0.00000 0.00001 1.93440 A29 1.88099 0.00000 -0.00001 0.00001 0.00000 1.88100 A30 1.91046 0.00000 0.00000 -0.00003 -0.00003 1.91044 A31 1.89753 0.00000 0.00000 0.00001 0.00001 1.89754 A32 1.88870 0.00000 0.00001 0.00000 0.00001 1.88871 A33 1.92680 0.00000 -0.00001 -0.00001 -0.00002 1.92678 A34 1.92362 0.00000 0.00001 0.00000 0.00001 1.92363 A35 1.93223 0.00000 0.00000 0.00002 0.00002 1.93225 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89634 0.00000 0.00000 -0.00001 -0.00001 1.89633 A38 1.88831 0.00000 0.00000 0.00000 0.00001 1.88831 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14055 0.00001 -0.00002 0.00003 0.00002 2.14057 A41 2.16206 -0.00001 0.00002 -0.00004 -0.00002 2.16204 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10351 0.00000 0.00000 -0.00001 -0.00001 2.10349 A44 2.24808 0.00000 0.00000 0.00000 0.00001 2.24809 A45 1.98887 0.00000 0.00000 -0.00001 -0.00001 1.98886 A46 2.08805 0.00000 0.00000 0.00000 -0.00001 2.08804 A47 2.20619 0.00000 0.00000 0.00002 0.00002 2.20621 A48 2.11527 0.00000 0.00000 0.00000 0.00001 2.11527 A49 2.09639 0.00000 0.00000 0.00001 0.00001 2.09640 A50 2.07152 0.00000 0.00000 -0.00001 -0.00002 2.07151 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09816 0.00000 0.00000 0.00001 0.00001 2.09818 A53 2.07447 0.00000 0.00000 -0.00002 -0.00002 2.07445 A54 2.09177 0.00000 0.00000 0.00000 0.00001 2.09178 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09700 0.00000 0.00000 0.00001 0.00001 2.09701 A59 2.09063 0.00000 -0.00001 -0.00001 -0.00001 2.09062 A60 2.09188 0.00000 0.00000 0.00001 0.00001 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09295 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09834 A63 2.11011 0.00000 0.00000 0.00000 0.00000 2.11012 A64 2.08358 0.00000 0.00000 0.00001 0.00001 2.08359 A65 2.08946 0.00000 0.00000 -0.00001 -0.00001 2.08945 A66 2.10480 0.00001 0.00002 -0.00001 0.00001 2.10481 A67 2.13959 -0.00001 -0.00002 0.00001 -0.00001 2.13957 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03874 A69 2.09411 0.00000 0.00000 0.00000 -0.00001 2.09410 A70 2.09050 0.00000 0.00000 -0.00001 0.00000 2.09049 A71 2.09858 0.00000 0.00000 0.00001 0.00001 2.09859 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07501 0.00000 0.00000 0.00000 -0.00001 2.07500 A74 2.14022 0.00000 0.00000 0.00000 0.00001 2.14022 A75 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 A76 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A77 2.12076 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12040 0.00000 0.00000 0.00001 0.00001 2.12041 A80 2.08195 0.00000 0.00000 0.00000 -0.00001 2.08195 A81 2.08067 0.00000 -0.00001 0.00000 -0.00001 2.08067 A82 2.05050 0.00000 0.00001 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14138 0.00000 -0.00003 0.00001 -0.00002 3.14136 A85 3.14191 0.00000 -0.00006 0.00006 0.00000 3.14191 D1 0.00101 0.00000 0.00000 0.00001 0.00001 0.00102 D2 3.11447 0.00000 0.00000 -0.00003 -0.00002 3.11445 D3 0.00603 0.00000 0.00000 -0.00003 -0.00003 0.00600 D4 -3.11456 0.00000 -0.00002 -0.00005 -0.00007 -3.11463 D5 1.27464 0.00000 -0.00008 0.00010 0.00002 1.27466 D6 -0.82582 0.00000 -0.00007 0.00011 0.00004 -0.82578 D7 -2.92553 0.00000 -0.00007 0.00012 0.00005 -2.92548 D8 0.00012 0.00000 -0.00001 -0.00007 -0.00008 0.00004 D9 3.12533 0.00000 -0.00001 -0.00002 -0.00002 3.12531 D10 -0.00068 0.00000 -0.00001 -0.00002 -0.00003 -0.00071 D11 -3.13162 0.00000 0.00000 0.00003 0.00003 -3.13159 D12 -3.12409 0.00000 -0.00002 -0.00008 -0.00010 -3.12418 D13 0.02816 0.00000 -0.00001 -0.00003 -0.00004 0.02812 D14 -1.53632 0.00000 0.00010 -0.00003 0.00007 -1.53624 D15 2.60323 0.00000 0.00011 -0.00004 0.00007 2.60330 D16 0.56659 0.00000 0.00011 -0.00004 0.00007 0.56666 D17 1.58525 0.00000 0.00011 0.00004 0.00014 1.58539 D18 -0.55839 0.00000 0.00012 0.00002 0.00014 -0.55825 D19 -2.59503 0.00000 0.00011 0.00003 0.00014 -2.59489 D20 0.00047 0.00001 0.00003 0.00014 0.00017 0.00064 D21 3.13447 0.00000 -0.00001 0.00000 -0.00002 3.13445 D22 -0.00086 -0.00001 -0.00004 -0.00015 -0.00019 -0.00105 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00089 0.00001 0.00003 0.00009 0.00012 0.00101 D25 3.13137 0.00000 0.00002 0.00004 0.00006 3.13143 D26 -0.00779 0.00000 0.00000 0.00001 0.00001 -0.00778 D27 -3.12085 0.00000 0.00000 0.00005 0.00005 -3.12080 D28 0.01274 0.00000 0.00000 -0.00003 -0.00004 0.01270 D29 -3.14111 0.00000 0.00000 -0.00002 -0.00003 -3.14114 D30 0.94385 0.00000 -0.00002 0.00004 0.00002 0.94386 D31 3.05455 0.00000 -0.00003 0.00003 0.00000 3.05455 D32 -1.10953 0.00000 -0.00005 0.00004 -0.00001 -1.10953 D33 3.06912 0.00000 -0.00003 0.00005 0.00002 3.06914 D34 -1.10336 0.00000 -0.00003 0.00004 0.00000 -1.10336 D35 1.01575 0.00000 -0.00006 0.00005 0.00000 1.01574 D36 -1.12846 0.00000 -0.00003 0.00002 -0.00001 -1.12847 D37 0.98225 0.00000 -0.00003 0.00001 -0.00003 0.98222 D38 3.10136 0.00000 -0.00006 0.00003 -0.00003 3.10132 D39 -1.06221 0.00000 -0.00001 0.00005 0.00004 -1.06217 D40 1.07366 0.00000 -0.00001 0.00002 0.00001 1.07367 D41 3.13735 0.00000 0.00000 0.00003 0.00003 3.13738 D42 3.11440 0.00000 -0.00002 0.00007 0.00005 3.11445 D43 -1.03291 0.00000 -0.00002 0.00004 0.00002 -1.03289 D44 1.03078 0.00000 -0.00001 0.00005 0.00004 1.03081 D45 1.00178 0.00000 0.00000 0.00003 0.00004 1.00182 D46 3.13765 0.00000 0.00001 0.00000 0.00001 3.13766 D47 -1.08184 0.00000 0.00001 0.00001 0.00002 -1.08182 D48 -0.00839 0.00000 0.00000 0.00000 0.00000 -0.00838 D49 -3.13802 0.00000 0.00000 -0.00001 -0.00001 -3.13803 D50 2.07340 0.00000 0.00003 -0.00001 0.00003 2.07342 D51 -1.05624 0.00000 0.00002 -0.00002 0.00001 -1.05623 D52 -2.10438 0.00000 0.00000 0.00002 0.00002 -2.10436 D53 1.04917 0.00000 0.00000 0.00000 0.00000 1.04917 D54 1.01106 0.00000 0.00001 -0.00001 0.00000 1.01106 D55 3.10515 0.00000 0.00001 -0.00002 -0.00001 3.10514 D56 -1.08954 0.00000 0.00001 0.00000 0.00001 -1.08953 D57 -1.13846 0.00000 0.00000 0.00001 0.00001 -1.13845 D58 0.95563 0.00000 0.00000 0.00000 0.00000 0.95563 D59 3.04413 0.00000 0.00001 0.00001 0.00002 3.04415 D60 3.08488 0.00000 0.00000 0.00002 0.00001 3.08490 D61 -1.10421 0.00000 -0.00001 0.00001 0.00000 -1.10421 D62 0.98428 0.00000 0.00000 0.00002 0.00002 0.98431 D63 2.35970 0.00000 0.00001 -0.00010 -0.00008 2.35961 D64 -0.81298 0.00000 0.00002 -0.00014 -0.00012 -0.81310 D65 -1.76466 0.00000 0.00001 -0.00011 -0.00010 -1.76475 D66 1.34585 0.00000 0.00002 -0.00015 -0.00013 1.34572 D67 0.30069 0.00000 0.00001 -0.00011 -0.00010 0.30060 D68 -2.87198 0.00000 0.00002 -0.00015 -0.00014 -2.87212 D69 -0.01171 0.00000 0.00000 0.00004 0.00005 -0.01166 D70 -3.14006 0.00000 0.00000 0.00003 0.00004 -3.14002 D71 3.10667 0.00000 0.00002 0.00006 0.00008 3.10675 D72 -0.02168 0.00000 0.00003 0.00005 0.00007 -0.02161 D73 2.88539 0.00000 0.00017 0.00056 0.00073 2.88612 D74 -0.25806 0.00000 0.00016 0.00055 0.00071 -0.25735 D75 -0.27012 0.00000 0.00017 0.00057 0.00074 -0.26938 D76 2.86962 0.00000 0.00016 0.00056 0.00072 2.87034 D77 3.13071 0.00000 0.00001 0.00001 0.00002 3.13073 D78 -0.02819 0.00000 0.00001 0.00004 0.00006 -0.02814 D79 -0.00905 0.00000 0.00001 0.00003 0.00004 -0.00901 D80 3.11523 0.00000 0.00002 0.00006 0.00007 3.11531 D81 -3.13372 0.00000 0.00000 -0.00001 -0.00001 -3.13373 D82 -0.00084 0.00000 0.00000 -0.00001 -0.00001 -0.00085 D83 0.00606 0.00000 -0.00001 -0.00002 -0.00003 0.00603 D84 3.13894 0.00000 0.00000 -0.00003 -0.00003 3.13892 D85 0.00594 0.00000 -0.00001 -0.00002 -0.00002 0.00591 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11858 0.00000 -0.00001 -0.00005 -0.00006 -3.11864 D88 0.01417 0.00000 -0.00001 -0.00003 -0.00004 0.01414 D89 3.13872 0.00000 0.00001 0.00001 0.00002 3.13874 D90 0.00028 0.00000 0.00000 0.00000 0.00000 0.00028 D91 0.00594 0.00000 0.00000 -0.00001 -0.00001 0.00594 D92 -3.13250 0.00000 -0.00001 -0.00002 -0.00003 -3.13252 D93 3.14153 0.00000 -0.00001 0.00000 -0.00001 3.14152 D94 0.00349 0.00000 0.00000 -0.00001 -0.00001 0.00348 D95 -0.00322 0.00000 0.00000 0.00001 0.00001 -0.00321 D96 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14125 D97 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 D98 -3.13287 0.00000 0.00000 0.00001 0.00000 -3.13286 D99 3.13801 0.00000 0.00000 0.00001 0.00001 3.13802 D100 0.00516 0.00000 0.00000 0.00001 0.00001 0.00516 D101 -3.13024 0.00000 0.00000 -0.00002 -0.00002 -3.13026 D102 0.01209 0.00000 -0.00001 -0.00004 -0.00004 0.01205 D103 0.00006 0.00000 0.00000 -0.00001 0.00000 0.00006 D104 -3.14079 0.00000 0.00000 -0.00002 -0.00002 -3.14081 D105 -0.00852 0.00000 0.00003 0.00000 0.00003 -0.00849 D106 3.13090 0.00000 0.00000 0.00002 0.00002 3.13092 D107 -3.13858 0.00000 0.00002 -0.00001 0.00001 -3.13857 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14081 0.00000 0.00000 0.00001 0.00001 3.14081 D110 -0.00092 0.00000 0.00001 0.00000 0.00000 -0.00092 D111 -0.00153 0.00000 0.00000 0.00002 0.00002 -0.00150 D112 3.13993 0.00000 0.00001 0.00001 0.00002 3.13995 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00063 0.00000 0.00000 -0.00001 0.00000 0.00062 D115 0.00086 0.00000 -0.00001 0.00001 0.00000 0.00086 D116 -3.14083 0.00000 -0.00001 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00003 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 -0.00001 0.00001 0.00000 0.00069 D121 3.13856 0.00000 -0.00003 0.00002 -0.00001 3.13855 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00357 0.00000 -0.00002 0.00001 -0.00001 -0.00358 D124 3.14015 0.00000 0.00001 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002599 0.000006 NO RMS Displacement 0.000400 0.000004 NO Predicted change in Energy=-8.788592D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977665 7.980006 6.708800 2 9 0 -1.990013 10.824853 2.785809 3 9 0 2.388422 9.337202 -0.083430 4 8 0 1.104525 8.426343 4.470323 5 7 0 1.120992 11.246832 5.075729 6 7 0 2.166142 10.971910 5.904483 7 7 0 2.660448 12.732052 4.558359 8 7 0 -0.490534 7.369390 6.505177 9 7 0 3.757165 4.163659 12.008436 10 6 0 3.057095 11.887491 5.552846 11 6 0 1.438552 12.295419 4.285739 12 6 0 -0.094926 10.449120 5.110140 13 6 0 -0.041657 9.199390 4.173195 14 6 0 -1.346587 8.339503 4.380324 15 6 0 -1.372243 7.107167 3.452083 16 6 0 -1.471376 7.889909 5.817397 17 6 0 -2.190761 7.269095 8.071346 18 6 0 -0.870370 7.016646 7.791021 19 6 0 2.974009 4.648481 11.296236 20 6 0 0.117848 6.414470 8.703446 21 6 0 -0.127235 6.323493 10.085804 22 6 0 0.801923 5.743717 10.938083 23 6 0 2.010530 5.244439 10.420582 24 6 0 2.270538 5.335931 9.042638 25 6 0 1.331622 5.915117 8.198787 26 6 0 0.080741 9.646679 2.713132 27 6 0 1.194217 9.282392 1.947430 28 6 0 1.298641 9.706293 0.628738 29 6 0 0.330861 10.491297 0.015743 30 6 0 -0.784532 10.862318 0.765966 31 6 0 -0.886345 10.438484 2.083821 32 1 0 4.023104 11.952292 6.035050 33 1 0 0.760570 12.703519 3.550000 34 1 0 0.928498 7.982126 5.324309 35 1 0 -2.204559 8.973534 4.145152 36 1 0 -2.741449 7.063880 8.977217 37 1 0 -1.044295 6.722614 10.504910 38 1 0 0.602511 5.681970 12.002063 39 1 0 3.201625 4.951362 8.641227 40 1 0 1.530887 5.977140 7.135768 41 1 0 1.970746 8.670236 2.385990 42 1 0 0.448233 10.801473 -1.016026 43 1 0 -1.573579 11.473525 0.343058 44 1 0 -0.934929 11.089523 4.839604 45 1 0 -0.223136 10.125214 6.143102 46 1 0 -0.493342 6.482177 3.624770 47 1 0 -2.267707 6.509885 3.641943 48 1 0 -1.382569 7.413445 2.403641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945551 0.000000 3 F 8.761921 5.442089 0.000000 4 O 4.676994 4.262230 4.818166 0.000000 5 N 5.489814 3.885891 5.645351 2.884778 0.000000 6 N 6.004762 5.198209 6.211021 3.108658 1.361893 7 N 7.680798 5.329740 5.757188 4.579057 2.200790 8 N 2.569072 5.293615 7.454557 2.793205 4.435638 9 N 9.381288 12.745917 13.223171 9.057048 10.255885 10 C 7.281689 5.853118 6.222436 4.118729 2.094416 11 C 6.633022 4.020871 5.361244 3.887851 1.350727 12 C 4.118546 3.022423 5.863152 2.437145 1.454643 13 C 4.066489 2.891896 4.903380 1.414079 2.521575 14 C 2.865563 3.022158 5.905150 2.454300 3.876221 15 C 3.734358 3.827107 5.622767 2.985200 5.097967 16 C 1.752605 4.251283 7.198088 2.955949 4.305737 17 C 1.726598 6.373430 9.578432 5.016523 5.980286 18 C 2.557333 6.388128 8.832422 4.112723 5.406736 19 C 8.219857 11.628261 12.321681 8.022487 9.255626 20 C 4.001464 7.675480 9.534520 4.789624 6.125223 21 C 4.719442 8.776224 10.900656 6.121506 7.134296 22 C 6.096974 10.003620 11.700593 7.008564 8.046941 23 C 6.792844 10.268160 11.279530 6.808153 8.086250 24 C 6.323097 9.350319 9.965400 5.640594 7.210865 25 C 5.005374 8.027397 9.023449 4.501031 6.182640 26 C 5.300662 2.383568 3.638946 2.371724 3.037182 27 C 6.463084 3.636122 2.356591 2.665681 3.694678 28 C 7.631121 4.088933 1.353158 4.053854 4.709623 29 C 7.877178 3.629184 2.361213 4.970500 5.176736 30 C 6.959514 2.352521 3.621476 4.819209 4.727889 31 C 5.639873 1.363874 4.078467 3.702387 3.692472 32 H 8.077361 6.927212 6.851765 4.837229 3.136913 33 H 6.801764 3.417466 5.213809 4.388568 2.140021 34 H 4.144264 4.800290 5.762921 0.978574 3.279810 35 H 2.856060 2.306778 6.253690 3.369746 4.134386 36 H 2.457803 7.283070 10.657340 6.079467 6.901966 37 H 4.441779 8.792455 11.433834 6.628451 7.391415 38 H 6.790969 10.867831 12.751837 8.031856 8.900034 39 H 7.147767 9.784524 9.798803 5.819773 7.528263 40 H 4.951850 7.403999 8.008883 3.644857 5.672868 41 H 6.606805 4.526570 2.591782 2.270301 3.820423 42 H 8.909007 4.516585 2.603490 6.014316 6.144952 43 H 7.395864 2.561489 4.521418 5.787216 5.450713 44 H 4.163624 2.324075 6.192863 3.374650 2.075406 45 H 3.536857 3.857819 6.797860 2.728925 2.050364 46 H 4.233981 4.669337 5.496042 2.654792 5.235770 47 H 3.474321 4.407837 6.599369 3.966230 5.998140 48 H 4.625983 3.486079 4.909861 3.388625 5.301201 6 7 8 9 10 6 N 0.000000 7 N 2.270349 0.000000 8 N 4.516294 6.517432 0.000000 9 N 9.281265 11.407182 7.655424 0.000000 10 C 1.325041 1.363677 5.822872 10.090705 0.000000 11 C 2.213910 1.325896 5.736988 11.451705 2.095626 12 C 2.452900 3.620542 3.404022 10.096144 3.492869 13 C 3.318669 4.464238 2.998087 10.058859 4.328001 14 C 4.646707 5.948319 2.487758 10.083355 5.775416 15 C 5.785384 7.008978 3.188660 10.401262 6.847170 16 C 4.768422 6.488720 1.306151 8.919167 6.046296 17 C 6.114633 8.106738 2.313810 7.779604 7.430506 18 C 5.331373 7.455376 1.386398 6.880422 6.645264 19 C 8.349216 10.528126 6.508506 1.164309 9.241034 20 C 5.727126 7.972353 2.472729 5.406823 6.965588 21 C 6.659640 8.910300 3.747903 4.842516 7.851480 22 C 7.384593 9.643226 4.895295 3.517911 8.475407 23 C 7.295429 9.531652 5.108927 2.596171 8.301824 24 C 6.451603 8.658140 4.265816 3.518557 7.464600 25 C 5.615284 7.841499 2.881576 4.843995 6.756295 26 C 4.036069 4.424847 4.460045 11.400978 4.684431 27 C 4.411052 4.568034 5.222166 11.575577 4.822436 28 C 5.494345 5.143118 6.572275 12.894288 5.665389 29 C 6.186800 5.575241 7.248016 13.985823 6.327813 30 C 5.926453 5.453993 6.724992 13.852515 6.222805 31 C 4.919317 4.895256 5.396702 12.626702 5.448346 32 H 2.103926 2.155336 6.449568 9.819108 1.081616 33 H 3.243099 2.151079 6.225051 12.387652 3.154571 34 H 3.287427 5.113524 1.945133 8.201195 4.453654 35 H 5.117790 6.161614 3.328794 10.977626 6.177196 36 H 6.985617 8.990827 3.357222 7.735086 8.283516 37 H 7.037567 9.230381 4.089356 5.644720 8.247441 38 H 8.222463 10.456935 5.853024 3.501021 9.280402 39 H 6.693952 8.803512 4.903224 3.502456 7.594003 40 H 5.183372 7.317635 2.534196 5.655786 6.306125 41 H 4.209000 4.657599 4.971699 10.774600 4.643261 42 H 7.132581 6.300381 8.320395 14.988203 7.150922 43 H 6.720608 6.105705 7.482554 14.762521 6.982578 44 H 3.280921 3.962794 4.100123 11.017055 4.133004 45 H 2.546072 4.197865 2.792340 9.262023 3.770137 46 H 5.694527 7.062500 3.013950 9.681332 6.748370 47 H 6.684891 7.990112 3.477815 10.573649 7.805364 48 H 6.124697 7.019713 4.197650 11.367940 7.045935 11 12 13 14 15 11 C 0.000000 12 C 2.537718 0.000000 13 C 3.433523 1.562859 0.000000 14 C 4.838926 2.559251 1.576435 0.000000 15 C 5.959321 3.943265 2.582219 1.543030 0.000000 16 C 5.497470 2.990717 2.542093 1.510922 2.493436 17 C 7.264067 4.824295 4.851831 3.934723 4.694015 18 C 6.744150 4.423835 4.305786 3.689117 4.368804 19 C 10.487153 9.018513 8.974560 8.951035 9.298698 20 C 7.473016 5.406989 5.320188 4.953757 5.502456 21 C 8.470912 6.463674 6.575489 6.172812 6.794884 22 C 9.358620 7.543876 7.643102 7.372814 7.913671 23 C 9.363748 7.728030 7.673523 7.571946 7.966987 24 C 8.470818 6.870565 6.632046 6.621345 6.903726 25 C 7.485428 5.668507 5.373801 5.256530 5.591339 26 C 3.366387 2.533854 1.531938 2.554507 3.017670 27 C 3.821743 3.609138 2.547215 3.641936 3.685417 28 C 4.482946 4.751503 3.823157 4.789545 4.675506 29 C 4.765994 5.112333 4.369462 5.147195 5.114815 30 C 4.402804 4.417934 3.863471 4.443432 4.654223 31 C 3.701594 3.128109 2.571835 3.145071 3.633993 32 H 3.139703 4.480308 5.250453 6.680115 7.697839 33 H 1.080517 2.871972 3.648405 4.916724 5.989794 34 H 4.465790 2.679427 1.935974 2.488942 3.092602 35 H 4.932235 2.749383 2.174843 1.092436 2.157874 36 H 8.176269 5.780849 5.909983 4.970339 5.692425 37 H 8.711990 6.625081 6.872431 6.341629 7.070912 38 H 10.196976 8.408968 8.606879 8.303756 8.890050 39 H 8.718594 7.318550 6.966199 7.093731 7.245342 40 H 6.931944 5.171562 4.651089 4.631748 4.824382 41 H 4.127255 3.853884 2.742968 3.884771 3.841264 42 H 5.596545 6.160283 5.452952 6.197038 6.076679 43 H 5.029231 5.095182 4.710459 5.115969 5.363922 44 H 2.719257 1.090371 2.194228 2.818334 4.239766 45 H 3.304663 1.090121 2.184175 2.749234 4.203645 46 H 6.161401 4.254608 2.808564 2.179116 1.092200 47 H 6.900958 4.732245 3.531425 2.177423 1.093000 48 H 5.944298 4.265968 2.849380 2.183153 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446060 0.000000 18 C 2.240309 1.373225 0.000000 19 C 7.764404 6.628906 5.716117 0.000000 20 C 3.609963 2.541577 1.473673 4.242515 0.000000 21 C 4.741273 3.034855 2.509729 3.726732 1.406860 22 C 5.999620 4.416007 3.784298 2.458816 2.431351 23 C 6.349133 5.221972 4.284261 1.431862 2.810653 24 C 5.561196 4.958198 3.775798 2.458895 2.431537 25 C 4.174640 3.775802 2.495677 3.727733 1.406158 26 C 3.889958 6.286739 5.797124 10.345176 6.806793 27 C 4.901127 7.281057 6.598763 10.584941 7.418039 28 C 6.155845 8.573697 7.952176 11.924087 8.799505 29 C 6.608666 9.035148 8.600645 12.975911 9.599067 30 C 5.901181 8.261798 8.009242 12.791599 9.143371 31 C 4.558189 6.899057 6.654424 11.545348 7.811564 32 H 6.836639 8.043069 7.168690 9.062358 7.282777 33 H 5.770053 7.660671 7.279199 11.392415 8.156178 34 H 2.451741 4.217155 3.201990 7.138713 3.812252 35 H 2.123253 4.280222 4.347623 9.831666 5.720177 36 H 3.504264 1.079802 2.215904 6.624082 2.944871 37 H 4.849510 2.745043 2.735306 4.590751 2.165826 38 H 6.886660 5.076601 4.656567 2.681472 3.413550 39 H 6.200484 5.896989 4.644286 2.681906 3.413830 40 H 3.796099 4.049089 2.697400 4.599721 2.155354 41 H 4.922567 7.183635 6.326188 9.827184 6.959308 42 H 7.671883 10.100610 9.676141 13.993951 10.668791 43 H 6.543786 8.819557 8.708066 13.683344 9.917210 44 H 3.388419 5.159161 5.030244 9.922445 6.155789 45 H 2.580848 3.968260 3.577393 8.171360 4.521200 46 H 2.783140 4.824158 4.217280 8.616052 5.115769 47 H 2.696518 4.494655 4.407290 9.461956 5.596319 48 H 3.447990 5.726857 5.426201 10.281199 6.552614 21 22 23 24 25 21 C 0.000000 22 C 1.387751 0.000000 23 C 2.417948 1.406349 0.000000 24 C 2.795138 2.432248 1.405242 0.000000 25 C 2.419890 2.795299 2.418077 1.388922 0.000000 26 C 8.089692 9.132526 9.083424 7.964949 6.751421 27 C 8.759820 9.669951 9.421557 8.189933 7.101893 28 C 10.144583 11.055828 10.784023 9.530916 8.466390 29 C 10.908096 11.918847 11.773338 10.574733 9.428953 30 C 10.387125 11.497342 11.514536 10.410461 9.176042 31 C 9.030013 10.163121 10.240682 9.188422 7.922944 32 H 8.081912 8.541788 8.263089 7.476182 6.955093 33 H 9.176582 10.150089 10.217884 9.312917 8.247407 34 H 5.151453 6.044911 5.885382 4.757035 3.563377 35 H 6.828567 8.100281 8.429362 7.565977 6.187927 36 H 2.934493 4.259496 5.289137 5.301897 4.302966 37 H 1.084410 2.134104 3.394712 3.879336 3.408113 38 H 2.148518 1.084265 2.162181 3.414711 3.879544 39 H 3.879544 3.414959 2.161182 1.084411 2.149765 40 H 3.401771 3.878592 3.399546 2.143452 1.083311 41 H 8.318405 9.114217 8.734549 7.451069 6.464346 42 H 11.984745 12.984865 12.810832 11.591793 10.467552 43 H 11.114668 12.277143 12.377554 11.319452 10.052292 44 H 7.133724 8.293717 8.601630 7.813087 6.572354 45 H 5.477880 6.575720 6.863531 6.128862 4.936398 46 H 6.473343 7.463751 7.347410 6.189201 4.957185 47 H 6.792621 7.952565 8.115085 7.151317 5.837272 48 H 7.859993 8.966420 8.971569 7.857324 6.572331 26 27 28 29 30 26 C 0.000000 27 C 1.399583 0.000000 28 C 2.414856 1.389081 0.000000 29 C 2.837577 2.436852 1.388737 0.000000 30 C 2.453147 2.794185 2.386385 1.394486 0.000000 31 C 1.399372 2.384091 2.725350 2.400276 1.388072 32 H 5.647408 5.642660 6.457200 7.211049 7.215584 33 H 3.241417 3.802682 4.219793 4.191604 3.678071 34 H 3.210557 3.628307 5.015790 5.902032 5.657603 35 H 2.779641 4.059194 5.017421 5.077793 4.123455 36 H 7.339916 8.356385 9.643743 10.074437 9.256473 37 H 8.398075 9.208358 10.579719 11.230167 10.585446 38 H 10.113130 10.696205 12.084382 12.918021 12.450292 39 H 8.180968 8.221583 9.509506 10.645710 10.623021 40 H 5.926901 6.160916 7.503464 8.515423 8.354670 41 H 2.152343 1.081696 2.147807 3.409334 3.875726 42 H 3.921125 3.412649 2.151247 1.083759 2.167696 43 H 3.419267 3.877598 3.384430 2.167671 1.083984 44 H 2.763198 4.020405 4.963220 5.022920 4.082740 45 H 3.476497 4.508093 5.735810 6.163234 5.456380 46 H 3.342862 3.674578 4.752087 5.456870 5.238624 47 H 4.027080 4.747956 5.658203 5.979425 5.423534 48 H 2.687824 3.215730 3.949217 4.255711 3.864499 31 32 33 34 35 31 C 0.000000 32 H 6.481244 0.000000 33 H 3.161075 4.169406 0.000000 34 H 4.452877 5.083696 5.046576 0.000000 35 H 2.851816 7.157409 4.801977 3.491324 0.000000 36 H 7.896092 8.849412 8.574633 5.258842 5.223397 37 H 9.205834 8.544455 9.348771 5.684796 6.845390 38 H 11.100119 9.307128 10.989290 7.070316 8.969118 39 H 9.477319 7.515318 9.590374 5.035333 8.100579 40 H 7.160222 6.566976 7.661286 2.768434 5.645858 41 H 3.373570 5.319747 4.368846 3.192726 4.540904 42 H 3.394394 7.988853 4.956201 6.955518 6.084113 43 H 2.138657 7.996927 4.152783 6.577471 4.593910 44 H 2.832058 5.172577 2.672597 3.655573 2.563520 45 H 4.125015 4.623899 3.786755 2.567004 3.040429 46 H 4.263958 7.491988 6.346887 2.675800 3.066907 47 H 4.446323 8.655695 6.894926 3.900458 2.515307 48 H 3.082107 7.937856 5.821689 3.767589 2.478388 36 37 38 39 40 36 H 0.000000 37 H 2.308818 0.000000 38 H 4.716083 2.456905 0.000000 39 H 6.316308 4.963717 4.310962 0.000000 40 H 4.777530 4.305626 4.962845 2.471839 0.000000 41 H 8.260111 8.876968 10.162217 7.380588 5.477831 42 H 11.135914 12.312461 13.989416 11.621855 9.534049 43 H 9.765121 11.230072 13.198859 11.584506 9.273018 44 H 6.048897 7.153848 9.105283 8.321084 6.122833 45 H 4.872973 5.592616 7.399427 6.688674 4.611778 46 H 5.834471 6.906351 8.486475 6.415685 4.084075 47 H 5.384838 6.974403 8.877792 7.572016 5.188444 48 H 6.721655 8.137704 9.953303 8.123063 5.739706 41 42 43 44 45 41 H 0.000000 42 H 4.293476 0.000000 43 H 4.959258 2.527150 0.000000 44 H 4.507340 6.023663 4.557878 0.000000 45 H 4.587589 7.222270 6.105911 1.770777 0.000000 46 H 3.520497 6.409358 6.070428 4.785233 4.436972 47 H 4.920266 6.891352 6.000182 4.917699 4.848367 48 H 3.581138 5.150213 4.557054 4.432589 4.762515 46 47 48 46 H 0.000000 47 H 1.774665 0.000000 48 H 1.774582 1.770108 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): 0.2268696 0.0712218 0.0648104 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 3103.0367249632 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000714 -0.000026 0.000112 Rot= 1.000000 0.000003 -0.000009 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3686 3623. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3702 3589. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406146 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000006313 0.000001650 0.000001813 2 9 0.000000364 0.000002445 0.000003354 3 9 -0.000004699 0.000000243 0.000001521 4 8 0.000002681 0.000004137 0.000005238 5 7 0.000005356 -0.000003394 0.000004281 6 7 -0.000001623 -0.000008254 -0.000003654 7 7 0.000006788 -0.000008621 -0.000005365 8 7 0.000008603 -0.000005849 -0.000000380 9 7 0.000004303 -0.000006029 0.000001107 10 6 0.000000420 0.000011370 0.000003010 11 6 0.000000002 0.000003308 -0.000003722 12 6 0.000000934 0.000008520 -0.000001367 13 6 0.000001274 -0.000003574 0.000002688 14 6 0.000000633 0.000002462 -0.000001746 15 6 -0.000001015 -0.000001983 -0.000002162 16 6 -0.000020452 0.000007303 0.000000359 17 6 0.000002719 0.000000590 0.000005023 18 6 -0.000004038 0.000001963 0.000001825 19 6 -0.000007564 0.000001793 -0.000007223 20 6 -0.000001049 0.000000394 -0.000001501 21 6 -0.000001164 -0.000001058 0.000004056 22 6 -0.000003944 0.000000455 0.000003897 23 6 0.000004097 -0.000003943 -0.000001935 24 6 0.000002036 -0.000003063 -0.000002865 25 6 0.000002577 -0.000000129 -0.000003155 26 6 0.000000785 -0.000000259 -0.000002126 27 6 -0.000004394 0.000000766 0.000002898 28 6 0.000004138 -0.000000676 -0.000007827 29 6 -0.000002850 0.000000980 0.000002926 30 6 -0.000003394 0.000002937 0.000001417 31 6 0.000000433 0.000000715 -0.000003851 32 1 0.000001057 -0.000004680 -0.000000718 33 1 0.000003933 -0.000000658 0.000002528 34 1 -0.000002593 -0.000001332 -0.000005546 35 1 0.000001618 -0.000001912 0.000001440 36 1 0.000000351 0.000002685 -0.000000481 37 1 0.000003221 -0.000001870 -0.000000152 38 1 0.000000705 -0.000000733 -0.000002156 39 1 -0.000002107 -0.000001887 -0.000002252 40 1 -0.000000917 -0.000002238 0.000001191 41 1 -0.000001625 -0.000001255 -0.000000331 42 1 -0.000000829 0.000000406 0.000000685 43 1 0.000001297 0.000001198 0.000001937 44 1 0.000001515 -0.000000963 0.000006642 45 1 0.000002230 -0.000001003 -0.000002475 46 1 -0.000004044 0.000001979 -0.000000417 47 1 -0.000000031 0.000005483 0.000000985 48 1 -0.000002052 0.000001579 0.000002591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020452 RMS 0.000003809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000009321 RMS 0.000001860 Search for a local minimum. Step number 16 out of a maximum of 270 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= -8.67D-09 DEPred=-8.79D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.56D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00095 0.00231 0.00255 0.00412 0.00663 Eigenvalues --- 0.00905 0.00914 0.01221 0.01513 0.01576 Eigenvalues --- 0.01737 0.01809 0.01913 0.02009 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02140 0.02161 0.02163 0.02166 0.02188 Eigenvalues --- 0.02189 0.02196 0.02216 0.02229 0.02234 Eigenvalues --- 0.02291 0.02436 0.02448 0.03020 0.04336 Eigenvalues --- 0.04488 0.04713 0.05076 0.05371 0.05528 Eigenvalues --- 0.05567 0.05736 0.05946 0.06606 0.06702 Eigenvalues --- 0.07352 0.08382 0.08470 0.09718 0.12726 Eigenvalues --- 0.15613 0.15785 0.15929 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16024 0.16099 0.16397 0.17334 0.18138 Eigenvalues --- 0.18763 0.19109 0.20253 0.22001 0.22193 Eigenvalues --- 0.22463 0.22861 0.23154 0.23466 0.23717 Eigenvalues --- 0.24119 0.24306 0.24597 0.24804 0.24974 Eigenvalues --- 0.25029 0.25097 0.25170 0.25773 0.26057 Eigenvalues --- 0.26751 0.28227 0.28738 0.29020 0.29771 Eigenvalues --- 0.31322 0.32030 0.33293 0.34363 0.34466 Eigenvalues --- 0.34561 0.34803 0.34929 0.35138 0.35346 Eigenvalues --- 0.35380 0.35390 0.35433 0.35475 0.35499 Eigenvalues --- 0.35708 0.35831 0.35932 0.35980 0.36696 Eigenvalues --- 0.37699 0.38335 0.40917 0.41249 0.41875 Eigenvalues --- 0.42421 0.42875 0.44797 0.45211 0.45901 Eigenvalues --- 0.45981 0.46165 0.46369 0.46683 0.47119 Eigenvalues --- 0.47424 0.48129 0.48746 0.49762 0.50952 Eigenvalues --- 0.51587 0.52340 0.53036 0.54259 0.58575 Eigenvalues --- 0.62514 0.65112 1.26775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.09569461D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.16958 0.05309 -0.25270 -0.01920 0.04923 Iteration 1 RMS(Cart)= 0.00048131 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31194 0.00000 0.00001 -0.00001 0.00000 3.31194 R2 3.26280 0.00000 0.00000 0.00000 0.00000 3.26280 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55710 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84924 0.00000 0.00001 0.00000 0.00001 1.84925 R7 2.57360 0.00000 0.00000 0.00000 0.00000 2.57360 R8 2.55250 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 -0.00001 0.00000 -0.00001 2.74887 R10 2.50396 0.00000 0.00000 0.00001 0.00001 2.50398 R11 2.57698 0.00000 -0.00001 -0.00001 -0.00002 2.57696 R12 2.50558 0.00000 -0.00001 0.00001 0.00000 2.50558 R13 2.46827 0.00001 -0.00001 0.00000 -0.00001 2.46826 R14 2.61991 0.00000 0.00000 0.00001 0.00002 2.61993 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20022 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95338 0.00000 -0.00001 0.00000 -0.00001 2.95337 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97903 0.00000 0.00000 -0.00003 -0.00003 2.97900 R22 2.89494 0.00000 0.00001 0.00000 0.00001 2.89495 R23 2.91590 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85523 0.00000 0.00000 0.00002 0.00001 2.85524 R25 2.06441 0.00000 0.00000 0.00000 0.00000 2.06440 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04053 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70583 0.00000 0.00000 -0.00001 0.00000 2.70582 R33 2.65858 0.00000 0.00000 0.00001 0.00001 2.65859 R34 2.65725 0.00000 0.00000 0.00000 0.00001 2.65726 R35 2.62247 0.00000 -0.00001 -0.00001 -0.00001 2.62246 R36 2.04924 0.00000 0.00000 -0.00001 -0.00001 2.04923 R37 2.65761 0.00000 0.00000 0.00001 0.00001 2.65762 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65552 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 0.00000 0.00000 -0.00001 2.04716 R43 2.64483 0.00000 0.00000 0.00000 -0.00001 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62498 0.00000 0.00000 0.00001 0.00001 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 -0.00001 2.62433 R48 2.63520 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62308 0.00000 0.00000 -0.00001 -0.00001 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55930 0.00000 -0.00001 0.00001 0.00000 1.55931 A2 1.86056 0.00000 0.00001 -0.00005 -0.00004 1.86052 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11342 0.00000 0.00002 0.00001 0.00003 2.11345 A5 2.26020 0.00000 -0.00002 -0.00001 -0.00003 2.26017 A6 1.78752 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78651 0.00000 0.00001 0.00000 0.00001 1.78652 A8 1.96496 0.00000 0.00000 0.00001 0.00001 1.96497 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12189 0.00000 0.00000 -0.00001 -0.00001 2.12187 A11 2.15052 0.00000 0.00000 0.00001 0.00002 2.15054 A12 1.93056 0.00000 0.00000 0.00000 -0.00001 1.93056 A13 2.14591 0.00000 0.00001 0.00002 0.00003 2.14594 A14 2.20666 0.00000 -0.00001 -0.00001 -0.00002 2.20663 A15 1.97778 0.00000 0.00001 0.00000 0.00001 1.97779 A16 1.89231 0.00000 -0.00001 0.00002 0.00001 1.89232 A17 1.85841 0.00000 0.00002 -0.00001 0.00001 1.85842 A18 1.92534 0.00000 -0.00001 0.00003 0.00002 1.92536 A19 1.91185 0.00000 -0.00001 -0.00003 -0.00003 1.91182 A20 1.89548 0.00000 0.00000 -0.00001 -0.00001 1.89547 A21 1.91644 0.00000 0.00000 -0.00001 -0.00001 1.91644 A22 1.92320 0.00000 0.00000 0.00001 0.00001 1.92320 A23 1.87038 0.00000 0.00001 0.00001 0.00002 1.87039 A24 1.90624 0.00000 0.00000 0.00000 0.00000 1.90624 A25 1.91838 0.00000 0.00000 0.00002 0.00002 1.91839 A26 1.92904 0.00000 0.00000 -0.00002 -0.00003 1.92901 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93440 0.00000 0.00000 0.00003 0.00003 1.93443 A29 1.88100 0.00000 0.00001 -0.00002 -0.00001 1.88099 A30 1.91044 0.00000 -0.00001 -0.00001 -0.00003 1.91041 A31 1.89754 0.00000 0.00000 -0.00001 0.00000 1.89754 A32 1.88871 0.00000 0.00000 0.00001 0.00001 1.88872 A33 1.92678 0.00000 -0.00001 0.00000 -0.00002 1.92676 A34 1.92363 0.00000 0.00001 -0.00001 0.00000 1.92362 A35 1.93225 0.00000 0.00001 0.00000 0.00002 1.93226 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 -0.00001 0.00000 -0.00001 1.89633 A38 1.88831 0.00000 0.00000 0.00001 0.00001 1.88832 A39 1.98020 0.00000 0.00000 -0.00001 -0.00001 1.98020 A40 2.14057 0.00001 0.00001 0.00002 0.00003 2.14061 A41 2.16204 -0.00001 -0.00002 -0.00001 -0.00003 2.16201 A42 1.93138 0.00000 0.00001 0.00000 0.00000 1.93138 A43 2.10349 0.00000 -0.00001 -0.00001 -0.00002 2.10347 A44 2.24809 0.00000 0.00000 0.00002 0.00002 2.24810 A45 1.98886 0.00000 -0.00001 -0.00001 -0.00001 1.98884 A46 2.08804 0.00000 0.00000 0.00000 -0.00001 2.08804 A47 2.20621 0.00000 0.00001 0.00001 0.00002 2.20623 A48 2.11527 0.00000 0.00000 0.00000 0.00001 2.11528 A49 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A50 2.07151 0.00000 -0.00001 -0.00001 -0.00002 2.07149 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09818 0.00000 0.00001 0.00001 0.00002 2.09819 A53 2.07445 0.00000 -0.00001 -0.00002 -0.00003 2.07442 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09822 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09315 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09701 0.00000 0.00000 0.00000 0.00001 2.09702 A59 2.09062 0.00000 -0.00001 0.00000 -0.00001 2.09061 A60 2.09189 0.00000 0.00001 0.00000 0.00001 2.09190 A61 2.09295 0.00000 0.00000 0.00000 0.00000 2.09295 A62 2.09834 0.00000 0.00000 -0.00001 -0.00001 2.09833 A63 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A64 2.08359 0.00000 0.00001 0.00001 0.00001 2.08360 A65 2.08945 0.00000 -0.00001 -0.00001 -0.00002 2.08943 A66 2.10481 0.00000 0.00001 0.00001 0.00002 2.10483 A67 2.13957 0.00000 -0.00001 -0.00002 -0.00002 2.13955 A68 2.03874 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09410 0.00000 0.00000 0.00000 -0.00001 2.09410 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00001 0.00001 0.00001 2.09860 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A74 2.14022 0.00000 0.00000 0.00000 0.00000 2.14023 A75 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 A76 2.10196 0.00000 0.00000 0.00000 0.00000 2.10196 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08083 A79 2.12041 0.00000 0.00001 0.00000 0.00001 2.12042 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08194 A81 2.08067 0.00000 0.00000 -0.00001 -0.00001 2.08065 A82 2.05051 0.00000 0.00000 0.00001 0.00001 2.05052 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14136 0.00000 -0.00001 0.00001 -0.00001 3.14136 A85 3.14191 0.00000 0.00001 -0.00001 0.00000 3.14191 D1 0.00102 0.00000 -0.00001 0.00000 -0.00001 0.00102 D2 3.11445 0.00000 0.00000 -0.00003 -0.00002 3.11442 D3 0.00600 0.00000 -0.00001 0.00000 -0.00001 0.00599 D4 -3.11463 0.00000 -0.00003 -0.00004 -0.00007 -3.11470 D5 1.27466 0.00000 -0.00003 0.00018 0.00015 1.27481 D6 -0.82578 0.00000 -0.00003 0.00018 0.00015 -0.82562 D7 -2.92548 0.00000 -0.00002 0.00020 0.00018 -2.92530 D8 0.00004 0.00000 -0.00001 0.00006 0.00005 0.00009 D9 3.12531 0.00000 0.00002 0.00004 0.00006 3.12537 D10 -0.00071 0.00000 0.00001 -0.00001 0.00000 -0.00071 D11 -3.13159 0.00000 -0.00001 -0.00001 -0.00002 -3.13161 D12 -3.12418 0.00000 -0.00002 0.00001 -0.00001 -3.12419 D13 0.02812 0.00000 -0.00005 0.00001 -0.00004 0.02808 D14 -1.53624 0.00000 0.00006 -0.00012 -0.00006 -1.53630 D15 2.60330 0.00000 0.00007 -0.00017 -0.00009 2.60320 D16 0.56666 0.00000 0.00007 -0.00016 -0.00009 0.56657 D17 1.58539 0.00000 0.00010 -0.00014 -0.00004 1.58535 D18 -0.55825 0.00000 0.00011 -0.00019 -0.00008 -0.55833 D19 -2.59489 0.00000 0.00011 -0.00018 -0.00008 -2.59496 D20 0.00064 0.00000 0.00000 -0.00009 -0.00009 0.00055 D21 3.13445 0.00000 0.00000 -0.00001 0.00000 3.13445 D22 -0.00105 0.00001 0.00000 0.00008 0.00009 -0.00096 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00101 0.00000 -0.00001 -0.00004 -0.00005 0.00096 D25 3.13143 0.00000 0.00002 -0.00004 -0.00002 3.13141 D26 -0.00778 0.00000 0.00002 0.00000 0.00002 -0.00775 D27 -3.12080 0.00000 0.00001 0.00003 0.00004 -3.12076 D28 0.01270 0.00000 -0.00003 -0.00001 -0.00003 0.01267 D29 -3.14114 0.00000 -0.00002 -0.00002 -0.00003 -3.14117 D30 0.94386 0.00000 0.00009 -0.00010 -0.00001 0.94385 D31 3.05455 0.00000 0.00009 -0.00010 -0.00001 3.05454 D32 -1.10953 0.00000 0.00008 -0.00012 -0.00004 -1.10957 D33 3.06914 0.00000 0.00008 -0.00006 0.00002 3.06916 D34 -1.10336 0.00000 0.00008 -0.00006 0.00002 -1.10334 D35 1.01574 0.00000 0.00007 -0.00008 -0.00001 1.01574 D36 -1.12847 0.00000 0.00007 -0.00007 -0.00001 -1.12847 D37 0.98222 0.00000 0.00007 -0.00007 0.00000 0.98222 D38 3.10132 0.00000 0.00006 -0.00009 -0.00003 3.10129 D39 -1.06217 0.00000 0.00003 -0.00003 0.00001 -1.06216 D40 1.07367 0.00000 0.00001 -0.00002 -0.00001 1.07367 D41 3.13738 0.00000 0.00002 0.00000 0.00002 3.13740 D42 3.11445 0.00000 0.00003 -0.00002 0.00001 3.11446 D43 -1.03289 0.00000 0.00001 -0.00001 0.00000 -1.03289 D44 1.03081 0.00000 0.00002 0.00000 0.00002 1.03083 D45 1.00182 0.00000 0.00004 -0.00002 0.00001 1.00183 D46 3.13766 0.00000 0.00002 -0.00002 0.00000 3.13766 D47 -1.08182 0.00000 0.00002 0.00000 0.00002 -1.08179 D48 -0.00838 0.00000 -0.00001 0.00006 0.00005 -0.00833 D49 -3.13803 0.00000 -0.00002 0.00004 0.00002 -3.13801 D50 2.07342 0.00000 0.00000 0.00006 0.00006 2.07348 D51 -1.05623 0.00000 -0.00001 0.00005 0.00003 -1.05620 D52 -2.10436 0.00000 -0.00001 0.00006 0.00005 -2.10431 D53 1.04917 0.00000 -0.00002 0.00004 0.00002 1.04920 D54 1.01106 0.00000 -0.00001 0.00005 0.00005 1.01111 D55 3.10514 0.00000 -0.00001 0.00005 0.00004 3.10517 D56 -1.08953 0.00000 0.00000 0.00005 0.00006 -1.08947 D57 -1.13845 0.00000 0.00001 0.00003 0.00003 -1.13841 D58 0.95563 0.00000 0.00000 0.00002 0.00002 0.95565 D59 3.04415 0.00000 0.00001 0.00003 0.00004 3.04419 D60 3.08490 0.00000 0.00001 0.00003 0.00004 3.08493 D61 -1.10421 0.00000 0.00001 0.00002 0.00003 -1.10418 D62 0.98431 0.00000 0.00002 0.00003 0.00005 0.98436 D63 2.35961 0.00000 -0.00004 -0.00016 -0.00020 2.35942 D64 -0.81310 0.00000 -0.00003 -0.00019 -0.00022 -0.81332 D65 -1.76475 0.00000 -0.00005 -0.00015 -0.00019 -1.76495 D66 1.34572 0.00000 -0.00004 -0.00018 -0.00022 1.34551 D67 0.30060 0.00000 -0.00005 -0.00016 -0.00021 0.30039 D68 -2.87212 0.00000 -0.00004 -0.00019 -0.00023 -2.87235 D69 -0.01166 0.00000 0.00002 0.00001 0.00003 -0.01164 D70 -3.14002 0.00000 0.00001 0.00002 0.00003 -3.14000 D71 3.10675 0.00000 0.00004 0.00005 0.00009 3.10684 D72 -0.02161 0.00000 0.00003 0.00006 0.00009 -0.02152 D73 2.88612 0.00000 0.00033 0.00052 0.00086 2.88698 D74 -0.25735 0.00000 0.00033 0.00051 0.00084 -0.25650 D75 -0.26938 0.00000 0.00035 0.00052 0.00086 -0.26852 D76 2.87034 0.00000 0.00034 0.00050 0.00084 2.87118 D77 3.13073 0.00000 0.00001 0.00002 0.00003 3.13076 D78 -0.02814 0.00000 0.00002 0.00005 0.00008 -0.02806 D79 -0.00901 0.00000 0.00002 0.00003 0.00005 -0.00897 D80 3.11531 0.00000 0.00003 0.00006 0.00009 3.11540 D81 -3.13373 0.00000 0.00000 -0.00002 -0.00002 -3.13375 D82 -0.00085 0.00000 0.00000 -0.00002 -0.00002 -0.00087 D83 0.00603 0.00000 -0.00001 -0.00003 -0.00004 0.00600 D84 3.13892 0.00000 -0.00001 -0.00003 -0.00004 3.13888 D85 0.00591 0.00000 -0.00001 -0.00001 -0.00002 0.00589 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11864 0.00000 -0.00003 -0.00005 -0.00007 -3.11871 D88 0.01414 0.00000 -0.00001 -0.00003 -0.00005 0.01409 D89 3.13874 0.00000 0.00001 0.00000 0.00001 3.13875 D90 0.00028 0.00000 0.00000 -0.00001 -0.00001 0.00027 D91 0.00594 0.00000 0.00000 -0.00001 -0.00001 0.00593 D92 -3.13252 0.00000 -0.00001 -0.00002 -0.00003 -3.13256 D93 3.14152 0.00000 -0.00001 0.00000 -0.00001 3.14151 D94 0.00348 0.00000 -0.00001 0.00000 -0.00001 0.00347 D95 -0.00321 0.00000 0.00000 0.00001 0.00001 -0.00319 D96 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14124 D97 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D98 -3.13286 0.00000 0.00000 0.00001 0.00001 -3.13286 D99 3.13802 0.00000 0.00000 0.00001 0.00001 3.13803 D100 0.00516 0.00000 0.00000 0.00001 0.00001 0.00517 D101 -3.13026 0.00000 -0.00002 -0.00001 -0.00002 -3.13028 D102 0.01205 0.00000 -0.00003 -0.00001 -0.00004 0.01201 D103 0.00006 0.00000 -0.00001 0.00001 0.00000 0.00007 D104 -3.14081 0.00000 -0.00002 0.00001 -0.00001 -3.14082 D105 -0.00849 0.00000 0.00001 0.00004 0.00005 -0.00845 D106 3.13092 0.00000 0.00001 0.00000 0.00002 3.13093 D107 -3.13857 0.00000 0.00000 0.00002 0.00002 -3.13855 D108 0.00084 0.00000 0.00001 -0.00002 -0.00001 0.00083 D109 3.14081 0.00000 0.00001 -0.00001 0.00000 3.14081 D110 -0.00092 0.00000 0.00000 0.00000 0.00001 -0.00091 D111 -0.00150 0.00000 0.00002 0.00000 0.00002 -0.00149 D112 3.13995 0.00000 0.00001 0.00001 0.00002 3.13998 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 -0.00001 -0.00001 0.00085 D116 -3.14084 0.00000 0.00000 -0.00001 -0.00001 -3.14084 D117 0.00003 0.00000 0.00000 0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 -0.00001 0.00000 0.00068 D121 3.13855 0.00000 0.00001 -0.00003 -0.00002 3.13852 D122 -0.00090 0.00000 0.00000 0.00001 0.00001 -0.00089 D123 -0.00358 0.00000 0.00000 -0.00002 -0.00002 -0.00360 D124 3.14016 0.00000 0.00000 0.00002 0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003151 0.000006 NO RMS Displacement 0.000481 0.000004 NO Predicted change in Energy=-6.890682D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977528 7.980572 6.709052 2 9 0 -1.989941 10.824867 2.785805 3 9 0 2.388267 9.336809 -0.083566 4 8 0 1.104606 8.426499 4.470431 5 7 0 1.121046 11.247029 5.075587 6 7 0 2.166180 10.972263 5.904409 7 7 0 2.660468 12.732225 4.558056 8 7 0 -0.490532 7.369484 6.505288 9 7 0 3.757008 4.163074 12.008280 10 6 0 3.057092 11.887869 5.552712 11 6 0 1.438593 12.295516 4.285456 12 6 0 -0.094863 10.449317 5.110054 13 6 0 -0.041585 9.199502 4.173227 14 6 0 -1.346497 8.339638 4.380437 15 6 0 -1.372142 7.107198 3.452322 16 6 0 -1.471317 7.890157 5.817550 17 6 0 -2.190671 7.269560 8.071573 18 6 0 -0.870349 7.016832 7.791172 19 6 0 2.973887 4.648017 11.296126 20 6 0 0.117821 6.414469 8.703527 21 6 0 -0.127602 6.322627 10.085773 22 6 0 0.801524 5.742715 10.937982 23 6 0 2.010447 5.244131 10.420538 24 6 0 2.270779 5.336454 9.042713 25 6 0 1.331895 5.915780 8.198925 26 6 0 0.080774 9.646637 2.713107 27 6 0 1.194193 9.282241 1.947381 28 6 0 1.298538 9.705998 0.628632 29 6 0 0.330741 10.490958 0.015615 30 6 0 -0.784602 10.862082 0.765866 31 6 0 -0.886340 10.438387 2.083767 32 1 0 4.023074 11.952773 6.034958 33 1 0 0.760649 12.703495 3.549617 34 1 0 0.928491 7.982265 5.324396 35 1 0 -2.204466 8.973642 4.145182 36 1 0 -2.741341 7.064551 8.977501 37 1 0 -1.044930 6.721136 10.504865 38 1 0 0.601837 5.680302 12.001872 39 1 0 3.202102 4.952417 8.641335 40 1 0 1.531436 5.978427 7.135998 41 1 0 1.970740 8.670131 2.385971 42 1 0 0.448061 10.801022 -1.016193 43 1 0 -1.573664 11.473264 0.342950 44 1 0 -0.934878 11.089691 4.839485 45 1 0 -0.223076 10.125469 6.143035 46 1 0 -0.493256 6.482218 3.625129 47 1 0 -2.267621 6.509954 3.642216 48 1 0 -1.382406 7.413345 2.403841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945423 0.000000 3 F 8.761894 5.442087 0.000000 4 O 4.676974 4.262200 4.818230 0.000000 5 N 5.489650 3.885815 5.645498 2.884766 0.000000 6 N 6.004614 5.198149 6.211270 3.108721 1.361891 7 N 7.680624 5.329651 5.757395 4.579046 2.200787 8 N 2.569065 5.293624 7.454586 2.793276 4.435830 9 N 9.381315 12.746017 13.223227 9.057108 10.256361 10 C 7.281533 5.853058 6.222770 4.118813 2.094421 11 C 6.632849 4.020771 5.361360 3.887809 1.350729 12 C 4.118404 3.022331 5.863215 2.437136 1.454637 13 C 4.066443 2.891858 4.903398 1.414078 2.521573 14 C 2.865596 3.022124 5.905093 2.454292 3.876200 15 C 3.734480 3.827138 5.622663 2.985194 5.097959 16 C 1.752604 4.251232 7.198080 2.955972 4.305745 17 C 1.726599 6.373370 9.578438 5.016531 5.980273 18 C 2.557339 6.388139 8.832461 4.112776 5.406905 19 C 8.219884 11.628354 12.321733 8.022546 9.256084 20 C 4.001474 7.675526 9.534568 4.789688 6.125524 21 C 4.719439 8.776560 10.900932 6.121819 7.135182 22 C 6.096973 10.003926 11.700845 7.008835 8.047810 23 C 6.792873 10.268245 11.279581 6.808215 8.086676 24 C 6.323137 9.350150 9.965220 5.640399 7.210747 25 C 5.005418 8.027178 9.023248 4.500782 6.182388 26 C 5.300619 2.383562 3.638941 2.371741 3.037225 27 C 6.463057 3.636119 2.356594 2.665727 3.694783 28 C 7.631077 4.088931 1.353158 4.053905 4.709744 29 C 7.877105 3.629189 2.361209 4.970538 5.176828 30 C 6.959417 2.352526 3.621476 4.819229 4.727936 31 C 5.639786 1.363876 4.078462 3.702395 3.692491 32 H 8.077203 6.927157 6.852167 4.837335 3.136914 33 H 6.801618 3.417367 5.213802 4.388496 2.140038 34 H 4.144183 4.800216 5.762966 0.978578 3.279888 35 H 2.856088 2.306721 6.253590 3.369734 4.134365 36 H 2.457791 7.282971 10.657343 6.079464 6.901890 37 H 4.441768 8.793039 11.434310 6.628964 7.392714 38 H 6.790953 10.868291 12.752222 8.032246 8.901205 39 H 7.147815 9.784181 9.798424 5.819379 7.527781 40 H 4.951931 7.403530 8.008432 3.644240 5.672026 41 H 6.606805 4.526560 2.591795 2.270357 3.820527 42 H 8.908929 4.516593 2.603481 6.014354 6.145049 43 H 7.395741 2.561493 4.521422 5.787228 5.450734 44 H 4.163450 2.323981 6.192925 3.374653 2.075409 45 H 3.536660 3.857714 6.797916 2.728890 2.050367 46 H 4.234059 4.669383 5.496024 2.654793 5.235764 47 H 3.474503 4.407837 6.599231 3.966232 5.998125 48 H 4.626122 3.486184 4.909672 3.388585 5.301192 6 7 8 9 10 6 N 0.000000 7 N 2.270343 0.000000 8 N 4.516546 6.517631 0.000000 9 N 9.281865 11.407830 7.655428 0.000000 10 C 1.325047 1.363668 5.823130 10.091417 0.000000 11 C 2.213909 1.325897 5.737157 11.452235 2.095627 12 C 2.452915 3.620528 3.404204 10.096499 3.492879 13 C 3.318719 4.464226 2.998172 10.058975 4.328059 14 C 4.646731 5.948288 2.487744 10.083326 5.775446 15 C 5.785429 7.008960 3.188516 10.400984 6.847231 16 C 4.768469 6.488728 1.306148 8.919174 6.046348 17 C 6.114635 8.106730 2.313808 7.779640 7.430509 18 C 5.331586 7.455563 1.386406 6.880434 6.645487 19 C 8.349795 10.528734 6.508510 1.164308 9.241709 20 C 5.727505 7.972705 2.472731 5.406834 6.965993 21 C 6.660656 8.911337 3.747999 4.842509 7.852568 22 C 7.385615 9.644293 4.895361 3.517910 8.476535 23 C 7.295969 9.532197 5.108933 2.596168 8.302437 24 C 6.451529 8.658027 4.265744 3.518563 7.464545 25 C 5.615056 7.841235 2.881475 4.844001 6.756079 26 C 4.036163 4.424874 4.460096 11.401070 4.684544 27 C 4.411236 4.568148 5.222208 11.575646 4.822666 28 C 5.494548 5.143274 6.572302 12.894358 5.665654 29 C 6.186954 5.575363 7.248031 13.985902 6.328017 30 C 5.926541 5.454049 6.725004 13.852610 6.222921 31 C 4.919371 4.895267 5.396729 12.626805 5.448416 32 H 2.103924 2.155338 6.449836 9.819917 1.081616 33 H 3.243105 2.151066 6.225201 12.388137 3.154566 34 H 3.287609 5.113623 1.945157 8.201283 4.453854 35 H 5.117804 6.161574 3.328813 10.977661 6.177204 36 H 6.985546 8.990748 3.357225 7.735162 8.283441 37 H 7.038999 9.231886 4.089539 5.644692 8.248972 38 H 8.223811 10.458393 5.853122 3.501018 9.281909 39 H 6.693462 8.802951 4.903106 3.502471 7.593492 40 H 5.182481 7.316713 2.534006 5.655777 6.305230 41 H 4.209206 4.657713 4.971752 10.774653 4.643518 42 H 7.132741 6.300519 8.320403 14.988275 7.151140 43 H 6.720660 6.105733 7.482553 14.762617 6.982652 44 H 3.280917 3.962781 4.100279 11.017415 4.132990 45 H 2.546085 4.197876 2.792529 9.262415 3.770151 46 H 5.694578 7.062501 3.013730 9.680930 6.748453 47 H 6.684931 7.990086 3.477646 10.573317 7.805417 48 H 6.124732 7.019683 4.197527 11.367634 7.045985 11 12 13 14 15 11 C 0.000000 12 C 2.537696 0.000000 13 C 3.433486 1.562856 0.000000 14 C 4.838876 2.559233 1.576419 0.000000 15 C 5.959278 3.943257 2.582213 1.543037 0.000000 16 C 5.497461 2.990731 2.542109 1.510930 2.493425 17 C 7.264054 4.824299 4.851840 3.934741 4.694021 18 C 6.744313 4.423994 4.305860 3.689126 4.368705 19 C 10.487653 9.018858 8.974674 8.951008 9.298430 20 C 7.473320 5.407244 5.320286 4.953748 5.502274 21 C 8.471838 6.464396 6.575866 6.172917 6.794638 22 C 9.359549 7.544558 7.643436 7.372883 7.913390 23 C 9.364202 7.728359 7.673636 7.571926 7.966741 24 C 8.470689 6.870476 6.631898 6.621225 6.903541 25 C 7.485163 5.668309 5.373595 5.256399 5.591201 26 C 3.366380 2.533870 1.531944 2.554474 3.017641 27 C 3.821800 3.609187 2.547230 3.641890 3.685341 28 C 4.483033 4.751550 3.823168 4.789487 4.675416 29 C 4.766058 5.112356 4.369465 5.147133 5.114744 30 C 4.402822 4.417927 3.863464 4.443373 4.654181 31 C 3.701578 3.128093 2.571827 3.145025 3.633975 32 H 3.139709 4.480316 5.250523 6.680155 7.697919 33 H 1.080515 2.871965 3.648347 4.916663 5.989726 34 H 4.465841 2.679466 1.935950 2.488844 3.092461 35 H 4.932181 2.749367 2.174823 1.092435 2.157877 36 H 8.176192 5.780798 5.909970 4.970356 5.692462 37 H 8.713361 6.626157 6.873038 6.341854 7.070677 38 H 10.198250 8.409878 8.607348 8.303876 8.889737 39 H 8.718070 7.318185 6.965861 7.093537 7.245180 40 H 6.931077 5.170895 4.650563 4.631516 4.824350 41 H 4.127305 3.853939 2.742985 3.884737 3.841188 42 H 5.596620 6.160306 5.452953 6.196972 6.076603 43 H 5.029229 5.095154 4.710444 5.115908 5.363892 44 H 2.719251 1.090372 2.194239 2.818323 4.239773 45 H 3.304670 1.090122 2.184147 2.749186 4.203600 46 H 6.161372 4.254597 2.808568 2.179110 1.092201 47 H 6.900906 4.732230 3.531413 2.177426 1.092997 48 H 5.944250 4.265968 2.849366 2.183172 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446064 0.000000 18 C 2.240322 1.373225 0.000000 19 C 7.764412 6.628943 5.716129 0.000000 20 C 3.609969 2.541590 1.473673 4.242527 0.000000 21 C 4.741355 3.034788 2.509738 3.726728 1.406866 22 C 5.999678 4.415969 3.784302 2.458819 2.431356 23 C 6.349144 5.222010 4.284275 1.431860 2.810667 24 C 5.561147 4.958281 3.775806 2.458897 2.431541 25 C 4.174578 3.775898 2.495687 3.727736 1.406161 26 C 3.889958 6.286742 5.797176 10.345265 6.806865 27 C 4.901127 7.281066 6.598811 10.585007 7.418099 28 C 6.155830 8.573691 7.952211 11.924151 8.799555 29 C 6.608633 9.035120 8.600666 12.975982 9.599110 30 C 5.901137 8.261755 8.009258 12.791685 9.143417 31 C 4.558159 6.899027 6.654455 11.545445 7.811625 32 H 6.836698 8.043066 7.168918 9.063120 7.283205 33 H 5.770045 7.660681 7.279360 11.392873 8.156462 34 H 2.451685 4.217120 3.202010 7.138797 3.812309 35 H 2.123267 4.280261 4.347668 9.831702 5.720218 36 H 3.504265 1.079801 2.215911 6.624159 2.944907 37 H 4.849674 2.744886 2.735333 4.590730 2.165838 38 H 6.886745 5.076523 4.656569 2.681475 3.413554 39 H 6.200396 5.897099 4.644291 2.681913 3.413832 40 H 3.795990 4.049248 2.697427 4.599709 2.155362 41 H 4.922586 7.183663 6.326245 9.827236 6.959370 42 H 7.671844 10.100576 9.676155 13.994016 10.668827 43 H 6.543728 8.819492 8.708068 13.683431 9.917246 44 H 3.388420 5.159148 5.030388 9.922793 6.156029 45 H 2.580826 3.968238 3.577561 8.171744 4.521488 46 H 2.783093 4.824105 4.217099 8.615658 5.115479 47 H 2.696505 4.494678 4.407168 9.461636 5.596098 48 H 3.447995 5.726880 5.426119 10.280908 6.552441 21 22 23 24 25 21 C 0.000000 22 C 1.387744 0.000000 23 C 2.417948 1.406353 0.000000 24 C 2.795128 2.432242 1.405240 0.000000 25 C 2.419886 2.795295 2.418080 1.388921 0.000000 26 C 8.090035 9.132834 9.083512 7.964780 6.751207 27 C 8.760130 9.670229 9.421623 8.189750 7.101677 28 C 10.144879 11.056099 10.784085 9.530735 8.466179 29 C 10.908398 11.919126 11.773404 10.574553 9.428740 30 C 10.387442 11.497637 11.514615 10.410289 9.175828 31 C 9.030353 10.163432 10.240773 9.188257 7.922733 32 H 8.083053 8.543000 8.263768 7.476149 6.954889 33 H 9.177461 10.150964 10.218300 9.312781 8.247149 34 H 5.151741 6.045168 5.885463 4.756883 3.563147 35 H 6.828752 8.100431 8.429403 7.565895 6.187826 36 H 2.934340 4.259416 5.289212 5.302067 4.303150 37 H 1.084407 2.134078 3.394699 3.879325 3.408116 38 H 2.148511 1.084266 2.162185 3.414707 3.879541 39 H 3.879536 3.414957 2.161181 1.084412 2.149760 40 H 3.401772 3.878584 3.399536 2.143437 1.083308 41 H 8.318699 9.114479 8.734605 7.450882 6.464132 42 H 11.985035 12.985134 12.810890 11.591609 10.467338 43 H 11.114979 12.277435 12.377630 11.319278 10.052077 44 H 7.134432 8.294390 8.601957 7.813008 6.572173 45 H 5.478677 6.576463 6.863900 6.128794 4.936204 46 H 6.472951 7.463319 7.347038 6.188932 4.956978 47 H 6.792216 7.952138 8.114790 7.151192 5.837221 48 H 7.859789 8.966165 8.971309 7.857090 6.572148 26 27 28 29 30 26 C 0.000000 27 C 1.399580 0.000000 28 C 2.414851 1.389085 0.000000 29 C 2.837574 2.436857 1.388735 0.000000 30 C 2.453147 2.794192 2.386385 1.394490 0.000000 31 C 1.399374 2.384092 2.725344 2.400272 1.388067 32 H 5.647538 5.642924 6.457511 7.211291 7.215725 33 H 3.241352 3.802644 4.219771 4.191577 3.678026 34 H 3.210543 3.628328 5.015813 5.902034 5.657581 35 H 2.779583 4.059119 5.017320 5.077682 4.123348 36 H 7.339900 8.356384 9.643726 10.074391 9.256403 37 H 8.398646 9.208879 10.580228 11.230690 10.585996 38 H 10.113579 10.696618 12.084792 12.918447 12.450738 39 H 8.180603 8.221197 9.509126 10.645337 10.622662 40 H 5.926394 6.160410 7.502988 8.514955 8.354202 41 H 2.152337 1.081695 2.147816 3.409340 3.875732 42 H 3.921120 3.412651 2.151242 1.083758 2.167700 43 H 3.419265 3.877605 3.384433 2.167679 1.083984 44 H 2.763229 4.020459 4.963268 5.022947 4.082739 45 H 3.476494 4.508126 5.735844 6.163244 5.456359 46 H 3.342880 3.674568 4.752081 5.456882 5.238652 47 H 4.027032 4.747862 5.658080 5.979307 5.423444 48 H 2.687775 3.215585 3.949061 4.255608 3.864468 31 32 33 34 35 31 C 0.000000 32 H 6.481329 0.000000 33 H 3.161013 4.169402 0.000000 34 H 4.452844 5.083923 5.046585 0.000000 35 H 2.851731 7.157425 4.801918 3.491245 0.000000 36 H 7.896035 8.849326 8.574587 5.258806 5.223424 37 H 9.206411 8.546038 9.350092 5.685253 6.845719 38 H 11.100579 9.308750 10.990500 7.070674 8.969337 39 H 9.476968 7.514797 9.589864 5.035015 8.100408 40 H 7.159744 6.566076 7.660469 2.767817 5.645640 41 H 3.373569 5.320049 4.368801 3.192770 4.540846 42 H 3.394390 7.989116 4.956182 6.955521 6.083997 43 H 2.138651 7.997022 4.152734 6.577435 4.593799 44 H 2.832055 5.172558 2.672627 3.655595 2.563508 45 H 4.124984 4.623906 3.786786 2.567022 3.040399 46 H 4.263988 7.492095 6.346832 2.675633 3.066902 47 H 4.446267 8.655769 6.894849 3.900328 2.515297 48 H 3.082111 7.937923 5.821613 3.767434 2.478422 36 37 38 39 40 36 H 0.000000 37 H 2.308372 0.000000 38 H 4.715910 2.456870 0.000000 39 H 6.316536 4.963708 4.310963 0.000000 40 H 4.777805 4.305642 4.962839 2.471813 0.000000 41 H 8.260136 8.877460 10.162604 7.380191 5.477318 42 H 11.135862 12.312972 13.989834 11.621479 9.533590 43 H 9.765023 11.230619 13.199306 11.584152 9.272560 44 H 6.048821 7.154923 9.106194 8.320745 6.122230 45 H 4.872891 5.593791 7.400403 6.688334 4.611101 46 H 5.834456 6.905953 8.485996 6.415472 4.084040 47 H 5.384910 6.973917 8.877272 7.571986 5.188629 48 H 6.721709 8.137545 9.953033 8.122821 5.739580 41 42 43 44 45 41 H 0.000000 42 H 4.293480 0.000000 43 H 4.959263 2.527163 0.000000 44 H 4.507396 6.023688 4.557851 0.000000 45 H 4.587632 7.222281 6.105868 1.770770 0.000000 46 H 3.520476 6.409370 6.070463 4.785238 4.436905 47 H 4.920185 6.891224 6.000098 4.917687 4.848320 48 H 3.580980 5.150106 4.557059 4.432625 4.762482 46 47 48 46 H 0.000000 47 H 1.774664 0.000000 48 H 1.774579 1.770112 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): 0.2268699 0.0712189 0.0648097 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 3103.0278799753 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000991 -0.000004 0.000120 Rot= 1.000000 0.000003 -0.000013 0.000023 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.88D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1373 739. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 918. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3319 3030. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406147 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005373 0.000002128 0.000001582 2 9 -0.000000430 0.000002323 -0.000000498 3 9 -0.000004740 0.000000281 0.000001835 4 8 -0.000000947 0.000001904 0.000010872 5 7 0.000006803 0.000001345 -0.000002557 6 7 -0.000004431 -0.000001696 0.000003782 7 7 0.000003392 0.000002709 -0.000003097 8 7 0.000010512 -0.000005703 0.000003687 9 7 0.000005977 -0.000007202 0.000002353 10 6 0.000001371 -0.000005236 -0.000001256 11 6 0.000006417 0.000001939 -0.000004069 12 6 -0.000000560 0.000002711 0.000003341 13 6 0.000002792 0.000000994 -0.000003921 14 6 -0.000009295 -0.000004899 -0.000001531 15 6 0.000003030 -0.000000292 -0.000000407 16 6 -0.000017663 0.000008617 -0.000001155 17 6 0.000000944 0.000001753 0.000001977 18 6 -0.000000678 0.000002366 -0.000003577 19 6 -0.000008913 0.000003152 -0.000008096 20 6 -0.000000806 -0.000000710 -0.000000151 21 6 -0.000001904 0.000000865 0.000000714 22 6 0.000000362 -0.000001959 0.000005724 23 6 0.000001577 -0.000003197 -0.000001644 24 6 0.000004803 -0.000004536 -0.000002344 25 6 -0.000000125 0.000000201 -0.000001748 26 6 -0.000001686 0.000000887 0.000000891 27 6 -0.000004902 0.000002585 0.000002096 28 6 0.000006906 -0.000002160 -0.000005792 29 6 -0.000005959 0.000001214 0.000004075 30 6 -0.000002470 0.000003395 -0.000001194 31 6 0.000002153 0.000001550 0.000001254 32 1 0.000001226 -0.000003761 -0.000001480 33 1 0.000001288 -0.000002342 0.000002826 34 1 0.000003358 -0.000001526 -0.000008506 35 1 0.000001177 -0.000002074 0.000002973 36 1 -0.000000035 0.000002925 -0.000000685 37 1 0.000002835 -0.000001468 -0.000000352 38 1 0.000000823 -0.000000860 -0.000002775 39 1 -0.000002965 -0.000001702 -0.000001699 40 1 -0.000001845 -0.000001447 0.000000189 41 1 -0.000000603 -0.000002656 -0.000000949 42 1 -0.000001036 0.000000646 0.000000074 43 1 0.000001684 0.000001277 0.000001116 44 1 0.000003414 -0.000001490 0.000005802 45 1 0.000003378 0.000000794 -0.000001290 46 1 -0.000005179 0.000001359 -0.000001290 47 1 -0.000001481 0.000004570 0.000001104 48 1 -0.000002943 0.000002428 0.000003794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017663 RMS 0.000003770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010555 RMS 0.000002130 Search for a local minimum. Step number 17 out of a maximum of 270 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= -8.94D-09 DEPred=-6.89D-09 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.85D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00080 0.00231 0.00243 0.00408 0.00521 Eigenvalues --- 0.00801 0.00913 0.01223 0.01511 0.01575 Eigenvalues --- 0.01739 0.01811 0.01905 0.02007 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02142 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02196 0.02214 0.02221 0.02229 0.02243 Eigenvalues --- 0.02298 0.02436 0.02452 0.03084 0.04335 Eigenvalues --- 0.04466 0.04753 0.05095 0.05411 0.05523 Eigenvalues --- 0.05627 0.05971 0.06356 0.06615 0.06711 Eigenvalues --- 0.07336 0.08382 0.08443 0.09751 0.12834 Eigenvalues --- 0.15740 0.15873 0.15929 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16079 0.16581 0.17639 0.18185 Eigenvalues --- 0.18891 0.19163 0.20917 0.21965 0.22164 Eigenvalues --- 0.22581 0.22854 0.23045 0.23603 0.23686 Eigenvalues --- 0.24095 0.24399 0.24584 0.24771 0.24968 Eigenvalues --- 0.25012 0.25176 0.25236 0.25777 0.26637 Eigenvalues --- 0.26769 0.28263 0.28836 0.29028 0.29842 Eigenvalues --- 0.31492 0.32254 0.33963 0.34436 0.34480 Eigenvalues --- 0.34565 0.34787 0.34929 0.35221 0.35344 Eigenvalues --- 0.35384 0.35397 0.35451 0.35480 0.35556 Eigenvalues --- 0.35684 0.35832 0.35918 0.36040 0.36948 Eigenvalues --- 0.38221 0.39392 0.40934 0.41191 0.41873 Eigenvalues --- 0.42423 0.43429 0.44801 0.45133 0.45870 Eigenvalues --- 0.46033 0.46230 0.46335 0.46762 0.47359 Eigenvalues --- 0.47564 0.48292 0.48912 0.49746 0.50911 Eigenvalues --- 0.51776 0.52809 0.54191 0.55543 0.58442 Eigenvalues --- 0.62610 0.66799 1.27294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.02390619D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40092 -0.03957 -0.32250 -0.22812 0.18927 Iteration 1 RMS(Cart)= 0.00047274 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31194 -0.00001 -0.00001 -0.00001 -0.00001 3.31193 R2 3.26280 0.00000 0.00001 -0.00001 0.00000 3.26280 R3 2.57735 0.00000 0.00001 0.00000 0.00000 2.57736 R4 2.55710 0.00000 0.00000 0.00000 0.00000 2.55709 R5 2.67222 0.00000 0.00000 0.00001 0.00001 2.67223 R6 1.84925 -0.00001 0.00001 -0.00001 0.00000 1.84925 R7 2.57360 -0.00001 0.00000 -0.00001 -0.00001 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74887 0.00000 -0.00001 0.00000 -0.00001 2.74886 R10 2.50398 0.00000 0.00001 0.00000 0.00001 2.50399 R11 2.57696 0.00000 -0.00001 0.00000 -0.00001 2.57694 R12 2.50558 0.00000 0.00000 0.00000 0.00000 2.50558 R13 2.46826 0.00001 0.00000 0.00000 0.00000 2.46827 R14 2.61993 0.00000 0.00001 0.00000 0.00001 2.61994 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20022 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04188 0.00000 0.00000 0.00000 -0.00001 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00000 2.95337 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97900 0.00001 -0.00001 0.00000 -0.00001 2.97899 R22 2.89495 0.00000 0.00001 0.00000 0.00001 2.89496 R23 2.91592 0.00000 0.00001 -0.00001 0.00001 2.91593 R24 2.85524 0.00000 0.00001 0.00000 0.00000 2.85525 R25 2.06440 0.00000 0.00000 0.00000 -0.00001 2.06440 R26 2.06396 0.00000 0.00000 0.00000 0.00000 2.06396 R27 2.06546 0.00000 -0.00001 0.00000 -0.00001 2.06546 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59502 R30 2.04053 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00000 0.00000 2.78484 R32 2.70582 0.00000 0.00000 0.00000 -0.00001 2.70582 R33 2.65859 0.00000 0.00001 0.00000 0.00001 2.65860 R34 2.65726 0.00000 0.00001 0.00000 0.00000 2.65726 R35 2.62246 0.00000 -0.00001 0.00000 -0.00001 2.62244 R36 2.04923 0.00000 0.00000 0.00000 -0.00001 2.04923 R37 2.65762 0.00000 0.00001 0.00000 0.00001 2.65763 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65552 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 -0.00001 0.00000 -0.00001 2.04715 R43 2.64482 0.00000 -0.00001 0.00000 -0.00001 2.64481 R44 2.64443 0.00000 0.00001 0.00000 0.00001 2.64444 R45 2.62499 0.00000 0.00001 0.00000 0.00001 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62432 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63521 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62307 0.00000 -0.00001 0.00000 -0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86052 0.00001 -0.00003 0.00004 0.00001 1.86054 A3 1.90943 0.00000 0.00000 0.00001 0.00001 1.90943 A4 2.11345 -0.00001 0.00002 -0.00002 0.00000 2.11345 A5 2.26017 0.00000 -0.00002 0.00001 -0.00001 2.26016 A6 1.78753 0.00000 0.00001 -0.00002 -0.00001 1.78752 A7 1.78652 0.00000 0.00001 -0.00002 0.00000 1.78652 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01075 0.00000 -0.00001 0.00002 0.00001 2.01076 A10 2.12187 0.00000 -0.00001 -0.00002 -0.00002 2.12185 A11 2.15054 0.00000 0.00002 -0.00001 0.00001 2.15055 A12 1.93056 0.00000 -0.00001 0.00000 0.00000 1.93055 A13 2.14594 0.00000 0.00002 0.00000 0.00002 2.14596 A14 2.20663 0.00000 -0.00002 0.00000 -0.00001 2.20662 A15 1.97779 -0.00001 0.00000 -0.00002 -0.00002 1.97777 A16 1.89232 0.00000 0.00001 0.00002 0.00003 1.89235 A17 1.85842 0.00000 0.00001 -0.00002 -0.00001 1.85841 A18 1.92536 0.00000 0.00002 0.00002 0.00004 1.92539 A19 1.91182 0.00000 -0.00003 0.00000 -0.00003 1.91179 A20 1.89547 0.00000 -0.00001 0.00000 -0.00001 1.89546 A21 1.91644 0.00000 -0.00001 -0.00002 -0.00004 1.91640 A22 1.92320 0.00000 0.00000 0.00002 0.00002 1.92322 A23 1.87039 0.00000 0.00000 0.00000 0.00000 1.87039 A24 1.90624 0.00000 0.00001 0.00001 0.00002 1.90626 A25 1.91839 0.00000 0.00002 0.00000 0.00001 1.91841 A26 1.92901 0.00000 -0.00001 0.00000 -0.00001 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00001 1.95020 A28 1.93443 0.00000 0.00001 0.00000 0.00000 1.93443 A29 1.88099 0.00000 0.00001 0.00000 0.00001 1.88100 A30 1.91041 0.00000 -0.00002 0.00001 -0.00002 1.91039 A31 1.89754 0.00000 0.00000 -0.00001 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92676 0.00000 -0.00001 0.00001 0.00000 1.92676 A34 1.92362 0.00000 0.00000 -0.00001 -0.00001 1.92361 A35 1.93226 0.00000 0.00001 -0.00001 0.00001 1.93227 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 -0.00001 0.00001 0.00000 1.89633 A38 1.88832 0.00000 0.00001 0.00000 0.00001 1.88833 A39 1.98020 0.00000 0.00000 0.00000 0.00000 1.98020 A40 2.14061 0.00000 0.00004 0.00000 0.00004 2.14065 A41 2.16201 0.00000 -0.00004 -0.00001 -0.00005 2.16197 A42 1.93138 0.00000 0.00000 0.00000 0.00001 1.93139 A43 2.10347 0.00000 -0.00001 -0.00002 -0.00003 2.10345 A44 2.24810 0.00000 0.00001 0.00002 0.00002 2.24813 A45 1.98884 0.00000 -0.00001 0.00000 -0.00001 1.98884 A46 2.08804 0.00000 0.00000 -0.00001 -0.00001 2.08803 A47 2.20623 0.00000 0.00001 0.00001 0.00002 2.20625 A48 2.11528 0.00000 0.00000 0.00001 0.00001 2.11529 A49 2.09641 0.00000 0.00001 0.00000 0.00001 2.09642 A50 2.07149 0.00000 -0.00001 -0.00001 -0.00001 2.07148 A51 2.11044 0.00000 0.00001 0.00000 0.00001 2.11045 A52 2.09819 0.00000 0.00001 0.00001 0.00002 2.09821 A53 2.07442 0.00000 -0.00001 -0.00001 -0.00003 2.07439 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09822 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09315 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09702 0.00000 0.00000 0.00000 0.00001 2.09703 A59 2.09061 0.00000 0.00000 0.00000 -0.00001 2.09060 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09295 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09833 0.00000 0.00000 0.00000 -0.00001 2.09832 A63 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A64 2.08360 0.00000 0.00001 0.00000 0.00001 2.08361 A65 2.08943 0.00000 -0.00001 -0.00001 -0.00002 2.08941 A66 2.10483 -0.00001 0.00000 0.00000 0.00000 2.10483 A67 2.13955 0.00001 0.00000 0.00000 0.00000 2.13955 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 A70 2.09049 0.00000 -0.00001 0.00000 0.00000 2.09049 A71 2.09860 0.00000 0.00001 0.00000 0.00001 2.09860 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 A74 2.14023 0.00000 0.00000 0.00000 0.00000 2.14023 A75 2.06046 0.00000 0.00000 0.00000 0.00000 2.06046 A76 2.10196 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08083 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12042 0.00000 0.00001 0.00000 0.00000 2.12042 A80 2.08194 0.00000 0.00000 0.00001 0.00000 2.08195 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14136 0.00000 -0.00001 0.00001 0.00000 3.14136 A85 3.14191 0.00000 -0.00001 0.00000 -0.00001 3.14190 D1 0.00102 0.00000 0.00002 -0.00002 0.00000 0.00102 D2 3.11442 0.00000 -0.00001 0.00004 0.00003 3.11446 D3 0.00599 0.00000 -0.00004 0.00001 -0.00003 0.00596 D4 -3.11470 0.00000 -0.00004 -0.00004 -0.00008 -3.11478 D5 1.27481 0.00000 0.00014 0.00013 0.00027 1.27508 D6 -0.82562 0.00000 0.00014 0.00012 0.00026 -0.82536 D7 -2.92530 0.00000 0.00016 0.00011 0.00027 -2.92504 D8 0.00009 0.00000 0.00000 -0.00004 -0.00004 0.00006 D9 3.12537 0.00000 0.00002 -0.00007 -0.00004 3.12533 D10 -0.00071 0.00000 0.00000 0.00002 0.00002 -0.00069 D11 -3.13161 0.00000 0.00000 0.00001 0.00001 -3.13160 D12 -3.12419 0.00000 -0.00003 0.00006 0.00002 -3.12417 D13 0.02808 0.00000 -0.00003 0.00005 0.00002 0.02810 D14 -1.53630 0.00000 -0.00008 -0.00017 -0.00025 -1.53655 D15 2.60320 0.00000 -0.00011 -0.00019 -0.00031 2.60290 D16 0.56657 0.00000 -0.00011 -0.00020 -0.00030 0.56627 D17 1.58535 0.00000 -0.00005 -0.00021 -0.00026 1.58509 D18 -0.55833 0.00000 -0.00008 -0.00023 -0.00031 -0.55864 D19 -2.59496 0.00000 -0.00007 -0.00023 -0.00031 -2.59527 D20 0.00055 0.00000 0.00001 0.00004 0.00005 0.00060 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00096 0.00000 -0.00001 -0.00003 -0.00004 -0.00099 D23 -3.13472 0.00000 0.00000 0.00001 0.00001 -3.13471 D24 0.00096 0.00000 0.00001 0.00000 0.00001 0.00097 D25 3.13141 0.00000 0.00000 0.00001 0.00002 3.13143 D26 -0.00775 0.00000 -0.00001 0.00003 0.00002 -0.00773 D27 -3.12076 0.00000 0.00002 -0.00003 -0.00001 -3.12077 D28 0.01267 0.00000 -0.00002 -0.00002 -0.00005 0.01262 D29 -3.14117 0.00000 -0.00001 -0.00001 -0.00003 -3.14120 D30 0.94385 0.00000 0.00000 0.00003 0.00003 0.94388 D31 3.05454 0.00000 -0.00001 0.00005 0.00004 3.05458 D32 -1.10957 0.00000 -0.00001 0.00005 0.00004 -1.10952 D33 3.06916 0.00000 0.00002 0.00006 0.00008 3.06924 D34 -1.10334 0.00000 0.00002 0.00008 0.00009 -1.10325 D35 1.01574 0.00000 0.00002 0.00008 0.00010 1.01584 D36 -1.12847 0.00000 0.00000 0.00007 0.00007 -1.12840 D37 0.98222 0.00000 0.00000 0.00009 0.00008 0.98230 D38 3.10129 0.00000 0.00000 0.00009 0.00009 3.10138 D39 -1.06216 0.00000 0.00003 -0.00004 0.00000 -1.06216 D40 1.07367 0.00000 0.00001 -0.00003 -0.00002 1.07365 D41 3.13740 0.00000 0.00003 -0.00003 -0.00001 3.13739 D42 3.11446 0.00000 0.00005 -0.00003 0.00002 3.11448 D43 -1.03289 0.00000 0.00003 -0.00002 0.00001 -1.03289 D44 1.03083 0.00000 0.00004 -0.00002 0.00002 1.03085 D45 1.00183 0.00000 0.00003 -0.00003 0.00000 1.00183 D46 3.13766 0.00000 0.00000 -0.00002 -0.00001 3.13765 D47 -1.08179 0.00000 0.00002 -0.00002 0.00000 -1.08180 D48 -0.00833 0.00000 0.00003 0.00002 0.00005 -0.00828 D49 -3.13801 0.00000 0.00001 0.00002 0.00003 -3.13798 D50 2.07348 0.00000 0.00002 -0.00001 0.00001 2.07350 D51 -1.05620 0.00000 0.00000 -0.00001 -0.00001 -1.05621 D52 -2.10431 0.00000 0.00004 0.00000 0.00004 -2.10427 D53 1.04920 0.00000 0.00002 -0.00001 0.00001 1.04921 D54 1.01111 0.00000 0.00002 0.00002 0.00004 1.01115 D55 3.10517 0.00000 0.00001 0.00002 0.00003 3.10521 D56 -1.08947 0.00000 0.00002 0.00002 0.00004 -1.08943 D57 -1.13841 0.00000 0.00002 0.00002 0.00004 -1.13837 D58 0.95565 0.00000 0.00002 0.00002 0.00004 0.95569 D59 3.04419 0.00000 0.00003 0.00001 0.00004 3.04423 D60 3.08493 0.00000 0.00003 0.00002 0.00005 3.08498 D61 -1.10418 0.00000 0.00002 0.00002 0.00004 -1.10414 D62 0.98436 0.00000 0.00004 0.00001 0.00005 0.98440 D63 2.35942 0.00000 -0.00013 -0.00016 -0.00029 2.35913 D64 -0.81332 0.00000 -0.00016 -0.00010 -0.00026 -0.81358 D65 -1.76495 0.00000 -0.00013 -0.00015 -0.00029 -1.76523 D66 1.34551 0.00000 -0.00017 -0.00009 -0.00026 1.34525 D67 0.30039 0.00000 -0.00014 -0.00016 -0.00030 0.30009 D68 -2.87235 0.00000 -0.00017 -0.00009 -0.00027 -2.87262 D69 -0.01164 0.00000 0.00004 0.00001 0.00005 -0.01159 D70 -3.14000 0.00000 0.00003 0.00000 0.00003 -3.13997 D71 3.10684 0.00000 0.00004 0.00006 0.00011 3.10695 D72 -0.02152 0.00000 0.00003 0.00005 0.00009 -0.02143 D73 2.88698 0.00000 0.00043 0.00044 0.00087 2.88785 D74 -0.25650 0.00000 0.00042 0.00044 0.00086 -0.25564 D75 -0.26852 0.00000 0.00044 0.00045 0.00089 -0.26763 D76 2.87118 0.00000 0.00043 0.00045 0.00088 2.87206 D77 3.13076 0.00000 0.00001 0.00003 0.00004 3.13080 D78 -0.02806 0.00000 0.00004 0.00006 0.00009 -0.02797 D79 -0.00897 0.00000 0.00002 0.00003 0.00005 -0.00892 D80 3.11540 0.00000 0.00005 0.00005 0.00010 3.11550 D81 -3.13375 0.00000 -0.00001 -0.00003 -0.00004 -3.13379 D82 -0.00087 0.00000 -0.00001 -0.00002 -0.00003 -0.00090 D83 0.00600 0.00000 -0.00002 -0.00002 -0.00004 0.00595 D84 3.13888 0.00000 -0.00002 -0.00001 -0.00004 3.13884 D85 0.00589 0.00000 -0.00001 -0.00001 -0.00002 0.00587 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11871 0.00000 -0.00004 -0.00004 -0.00007 -3.11878 D88 0.01409 0.00000 -0.00002 -0.00002 -0.00005 0.01405 D89 3.13875 0.00000 0.00001 0.00000 0.00000 3.13876 D90 0.00027 0.00000 0.00000 -0.00001 -0.00001 0.00026 D91 0.00593 0.00000 0.00000 -0.00002 -0.00002 0.00591 D92 -3.13256 0.00000 -0.00001 -0.00002 -0.00004 -3.13259 D93 3.14151 0.00000 -0.00001 0.00001 0.00000 3.14152 D94 0.00347 0.00000 -0.00001 0.00000 -0.00001 0.00346 D95 -0.00319 0.00000 0.00001 0.00001 0.00002 -0.00317 D96 -3.14124 0.00000 0.00000 0.00001 0.00001 -3.14123 D97 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 D98 -3.13286 0.00000 0.00001 0.00000 0.00000 -3.13286 D99 3.13803 0.00000 0.00001 0.00001 0.00002 3.13805 D100 0.00517 0.00000 0.00001 0.00000 0.00001 0.00518 D101 -3.13028 0.00000 -0.00002 0.00000 -0.00002 -3.13030 D102 0.01201 0.00000 -0.00003 0.00001 -0.00002 0.01200 D103 0.00007 0.00000 0.00000 0.00001 0.00001 0.00007 D104 -3.14082 0.00000 -0.00001 0.00002 0.00001 -3.14082 D105 -0.00845 0.00000 0.00002 0.00000 0.00002 -0.00843 D106 3.13093 0.00000 0.00001 0.00000 0.00001 3.13095 D107 -3.13855 0.00000 0.00000 -0.00001 -0.00001 -3.13855 D108 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D109 3.14081 0.00000 0.00000 0.00000 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 0.00000 0.00000 -0.00091 D111 -0.00149 0.00000 0.00001 -0.00001 0.00000 -0.00149 D112 3.13998 0.00000 0.00001 -0.00001 0.00000 3.13998 D113 -3.14087 0.00000 0.00000 -0.00001 -0.00001 -3.14088 D114 0.00062 0.00000 0.00000 0.00001 0.00000 0.00062 D115 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14085 D117 0.00004 0.00000 0.00000 0.00001 0.00001 0.00004 D118 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00068 0.00000 0.00000 0.00000 0.00000 0.00068 D121 3.13852 0.00000 0.00000 0.00000 0.00000 3.13852 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00360 0.00000 0.00000 0.00000 0.00000 -0.00360 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.003031 0.000006 NO RMS Displacement 0.000473 0.000004 NO Predicted change in Energy=-5.972394D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977406 7.981202 6.709361 2 9 0 -1.989929 10.824848 2.785704 3 9 0 2.388284 9.336486 -0.083498 4 8 0 1.104636 8.426687 4.470605 5 7 0 1.121022 11.247236 5.075444 6 7 0 2.166075 10.972741 5.904449 7 7 0 2.660468 12.732293 4.557590 8 7 0 -0.490575 7.369528 6.505374 9 7 0 3.756940 4.162506 12.008013 10 6 0 3.057018 11.888236 5.552519 11 6 0 1.438618 12.295490 4.285021 12 6 0 -0.094870 10.449511 5.110028 13 6 0 -0.041580 9.199620 4.173303 14 6 0 -1.346475 8.339751 4.380559 15 6 0 -1.372083 7.107219 3.452558 16 6 0 -1.471317 7.890381 5.817707 17 6 0 -2.190568 7.270109 8.071849 18 6 0 -0.870341 7.017023 7.791320 19 6 0 2.973824 4.647564 11.295929 20 6 0 0.117792 6.414460 8.703585 21 6 0 -0.127922 6.321793 10.085730 22 6 0 0.801190 5.741745 10.937850 23 6 0 2.010399 5.243819 10.420427 24 6 0 2.271009 5.336930 9.042710 25 6 0 1.332134 5.916394 8.199007 26 6 0 0.080792 9.646617 2.713137 27 6 0 1.194208 9.282135 1.947455 28 6 0 1.298555 9.705753 0.628657 29 6 0 0.330763 10.490652 0.015558 30 6 0 -0.784587 10.861854 0.765765 31 6 0 -0.886326 10.438298 2.083705 32 1 0 4.022953 11.953284 6.034836 33 1 0 0.760745 12.703246 3.548998 34 1 0 0.928432 7.982329 5.324488 35 1 0 -2.204452 8.973710 4.145230 36 1 0 -2.741194 7.065374 8.977862 37 1 0 -1.045496 6.719716 10.504831 38 1 0 0.601265 5.678698 12.001657 39 1 0 3.202542 4.953396 8.641339 40 1 0 1.531909 5.979636 7.136163 41 1 0 1.970751 8.670072 2.386116 42 1 0 0.448089 10.800606 -1.016281 43 1 0 -1.573647 11.472990 0.342781 44 1 0 -0.934933 11.089834 4.839493 45 1 0 -0.223001 10.125715 6.143034 46 1 0 -0.493212 6.482251 3.625473 47 1 0 -2.267575 6.510009 3.642473 48 1 0 -1.382290 7.413260 2.404046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945352 0.000000 3 F 8.761869 5.442085 0.000000 4 O 4.676916 4.262206 4.818230 0.000000 5 N 5.489424 3.885786 5.645494 2.884718 0.000000 6 N 6.004380 5.198154 6.211459 3.108851 1.361886 7 N 7.680404 5.329551 5.757194 4.578911 2.200786 8 N 2.569062 5.293698 7.454529 2.793308 4.436053 9 N 9.381342 12.746147 13.223008 9.057067 10.256801 10 C 7.281309 5.853010 6.222806 4.118817 2.094412 11 C 6.632629 4.020656 5.361112 3.887625 1.350730 12 C 4.118182 3.022351 5.863240 2.437108 1.454633 13 C 4.066350 2.891861 4.903400 1.414081 2.521554 14 C 2.865625 3.022135 5.905058 2.454305 3.876194 15 C 3.734658 3.827165 5.622605 2.985222 5.097948 16 C 1.752597 4.251247 7.198053 2.955984 4.305771 17 C 1.726598 6.373362 9.578386 5.016472 5.980185 18 C 2.557343 6.388208 8.832401 4.112764 5.407052 19 C 8.219908 11.628483 12.321535 8.022511 9.256511 20 C 4.001482 7.675632 9.534474 4.789680 6.125815 21 C 4.719435 8.776955 10.901049 6.122042 7.136022 22 C 6.096973 10.004287 11.700904 7.009012 8.048635 23 C 6.792899 10.268374 11.279414 6.808189 8.087079 24 C 6.323176 9.350025 9.964832 5.640139 7.210644 25 C 5.005459 8.027009 9.022881 4.500479 6.182159 26 C 5.300565 2.383564 3.638937 2.371747 3.037195 27 C 6.463013 3.636118 2.356595 2.665728 3.694766 28 C 7.631047 4.088931 1.353156 4.053909 4.709735 29 C 7.877075 3.629188 2.361208 4.970541 5.176811 30 C 6.959378 2.352525 3.621478 4.819237 4.727917 31 C 5.639735 1.363878 4.078459 3.702404 3.692469 32 H 8.076969 6.927118 6.852283 4.837384 3.136899 33 H 6.801424 3.417192 5.213346 4.388232 2.140047 34 H 4.144085 4.800226 5.762918 0.978579 3.280050 35 H 2.856098 2.306738 6.253557 3.369743 4.134368 36 H 2.457771 7.282916 10.657286 6.079387 6.901707 37 H 4.441759 8.793690 11.434643 6.629382 7.393950 38 H 6.790936 10.868805 12.752405 8.032532 8.902314 39 H 7.147860 9.783872 9.797820 5.818932 7.527333 40 H 4.952004 7.403101 8.007829 3.643599 5.671243 41 H 6.606757 4.526557 2.591802 2.270350 3.820511 42 H 8.908905 4.516593 2.603476 6.014355 6.145034 43 H 7.395705 2.561494 4.521422 5.787235 5.450716 44 H 4.163135 2.324065 6.193047 3.374651 2.075428 45 H 3.536439 3.857782 6.797896 2.728797 2.050356 46 H 4.234198 4.669424 5.496012 2.654843 5.235766 47 H 3.474776 4.407832 6.599156 3.966266 5.998110 48 H 4.626304 3.486233 4.909572 3.388584 5.301161 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.516862 6.517836 0.000000 9 N 9.282437 11.408431 7.655417 0.000000 10 C 1.325053 1.363660 5.823407 10.092085 0.000000 11 C 2.213912 1.325898 5.737322 11.452714 2.095621 12 C 2.452906 3.620521 3.404390 10.096785 3.492868 13 C 3.318820 4.464137 2.998231 10.059023 4.328071 14 C 4.646815 5.948223 2.487718 10.083268 5.775464 15 C 5.785550 7.008853 3.188346 10.400674 6.847254 16 C 4.768553 6.488734 1.306150 8.919171 6.046403 17 C 6.114527 8.106665 2.313806 7.779681 7.430429 18 C 5.331773 7.455731 1.386412 6.880443 6.645682 19 C 8.350352 10.529305 6.508500 1.164309 9.242349 20 C 5.727875 7.973048 2.472730 5.406842 6.966383 21 C 6.661595 8.912349 3.748094 4.842504 7.853606 22 C 7.386566 9.645330 4.895424 3.517912 8.477611 23 C 7.296495 9.532717 5.108929 2.596164 8.303024 24 C 6.451516 8.657909 4.265663 3.518563 7.464506 25 C 5.614900 7.840974 2.881365 4.843999 6.755888 26 C 4.036271 4.424718 4.460119 11.401064 4.684535 27 C 4.411403 4.567966 5.222183 11.575536 4.822687 28 C 5.494709 5.143079 6.572271 12.894223 5.665672 29 C 6.187068 5.575171 7.248015 13.985817 6.328004 30 C 5.926616 5.453887 6.725020 13.852612 6.222893 31 C 4.919438 4.895127 5.396769 12.626851 5.448390 32 H 2.103915 2.155338 6.450128 9.820683 1.081615 33 H 3.243109 2.151057 6.225312 12.388558 3.154554 34 H 3.287959 5.113730 1.945148 8.201281 4.454097 35 H 5.117860 6.161529 3.328822 10.977670 6.177216 36 H 6.985319 8.990592 3.357230 7.735257 8.283251 37 H 7.040307 9.233360 4.089725 5.644667 8.250431 38 H 8.225051 10.459812 5.853217 3.501023 9.283343 39 H 6.693081 8.802391 4.902974 3.502479 7.593022 40 H 5.181735 7.315809 2.533799 5.655762 6.304398 41 H 4.209407 4.657538 4.971703 10.774485 4.643562 42 H 7.132855 6.300324 8.320378 14.988166 7.151125 43 H 6.720708 6.105586 7.482580 14.762654 6.982611 44 H 3.280868 3.962833 4.100401 11.017678 4.132980 45 H 2.545990 4.197890 2.792749 9.262708 3.770108 46 H 5.694738 7.062405 3.013486 9.680495 6.748504 47 H 6.685041 7.989986 3.477457 10.572975 7.805440 48 H 6.124836 7.019526 4.197376 11.367289 7.045973 11 12 13 14 15 11 C 0.000000 12 C 2.537688 0.000000 13 C 3.433348 1.562856 0.000000 14 C 4.838775 2.559243 1.576414 0.000000 15 C 5.959127 3.943272 2.582219 1.543041 0.000000 16 C 5.497440 2.990747 2.542110 1.510932 2.493416 17 C 7.263987 4.824202 4.851785 3.934749 4.694070 18 C 6.744453 4.424099 4.305882 3.689120 4.368608 19 C 10.488111 9.019138 8.974724 8.950955 9.298134 20 C 7.473608 5.407450 5.320335 4.953724 5.502084 21 C 8.472740 6.465041 6.576179 6.173006 6.794395 22 C 9.360450 7.545164 7.643706 7.372935 7.913105 23 C 9.364625 7.728631 7.673691 7.571883 7.966471 24 C 8.470540 6.870361 6.631709 6.621087 6.903322 25 C 7.484885 5.668094 5.373356 5.256250 5.591032 26 C 3.366161 2.533887 1.531949 2.554464 3.017637 27 C 3.821552 3.609204 2.547231 3.641862 3.685302 28 C 4.482784 4.751578 3.823173 4.789459 4.675372 29 C 4.765825 5.112384 4.369468 5.147109 5.114711 30 C 4.402626 4.417958 3.863470 4.443361 4.654169 31 C 3.701394 3.128123 2.571836 3.145023 3.633978 32 H 3.139705 4.480298 5.250562 6.680195 7.697981 33 H 1.080513 2.871970 3.648134 4.916499 5.989472 34 H 4.465886 2.679576 1.935961 2.488766 3.092299 35 H 4.932112 2.749393 2.174820 1.092432 2.157874 36 H 8.176045 5.780619 5.909882 4.970360 5.692557 37 H 8.714708 6.627139 6.873574 6.342067 7.070458 38 H 10.199489 8.410697 8.607744 8.303977 8.889425 39 H 8.717527 7.317811 6.965492 7.093321 7.244970 40 H 6.930204 5.170243 4.650021 4.631263 4.824268 41 H 4.127065 3.853945 2.742980 3.884701 3.841139 42 H 5.596395 6.160336 5.452955 6.196947 6.076566 43 H 5.029065 5.095187 4.710450 5.115901 5.363888 44 H 2.719336 1.090370 2.194264 2.818322 4.239800 45 H 3.304712 1.090121 2.184125 2.749214 4.203613 46 H 6.161227 4.254612 2.808591 2.179110 1.092200 47 H 6.900763 4.732234 3.531408 2.177419 1.092993 48 H 5.944052 4.265982 2.849361 2.183179 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446060 0.000000 18 C 2.240329 1.373226 0.000000 19 C 7.764410 6.628981 5.716137 0.000000 20 C 3.609972 2.541604 1.473674 4.242533 0.000000 21 C 4.741433 3.034720 2.509750 3.726722 1.406871 22 C 5.999732 4.415934 3.784309 2.458819 2.431361 23 C 6.349147 5.222049 4.284288 1.431856 2.810678 24 C 5.561094 4.958369 3.775814 2.458896 2.431547 25 C 4.174512 3.775996 2.495694 3.727734 1.406163 26 C 3.889958 6.286705 5.797186 10.345265 6.806885 27 C 4.901109 7.281014 6.598777 10.584907 7.418054 28 C 6.155812 8.573648 7.952177 11.924031 8.799504 29 C 6.608619 9.035088 8.600652 12.975909 9.599089 30 C 5.901134 8.261736 8.009276 12.791693 9.143445 31 C 4.558165 6.899009 6.654490 11.545494 7.811679 32 H 6.836763 8.042971 7.169116 9.063847 7.283617 33 H 5.769993 7.660640 7.279483 11.393274 8.156715 34 H 2.451636 4.217038 3.201978 7.138796 3.812302 35 H 2.123269 4.280278 4.347695 9.831714 5.720243 36 H 3.504255 1.079799 2.215923 6.624249 2.944948 37 H 4.849836 2.744727 2.735363 4.590706 2.165851 38 H 6.886826 5.076447 4.656573 2.681478 3.413557 39 H 6.200301 5.897213 4.644294 2.681921 3.413834 40 H 3.795871 4.049403 2.697445 4.599695 2.155368 41 H 4.922558 7.183594 6.326184 9.827080 6.959286 42 H 7.671827 10.100546 9.676136 13.993920 10.668794 43 H 6.543728 8.819483 8.708100 13.683471 9.917295 44 H 3.388379 5.158977 5.030432 9.923044 6.156181 45 H 2.580862 3.968139 3.577689 8.172035 4.521722 46 H 2.783058 4.824105 4.216929 8.615237 5.115187 47 H 2.696497 4.494781 4.407069 9.461308 5.595888 48 H 3.447993 5.726936 5.426032 10.280583 6.552254 21 22 23 24 25 21 C 0.000000 22 C 1.387737 0.000000 23 C 2.417947 1.406358 0.000000 24 C 2.795124 2.432241 1.405237 0.000000 25 C 2.419883 2.795293 2.418079 1.388920 0.000000 26 C 8.090312 9.133067 9.083520 7.964544 6.750941 27 C 8.760318 9.670369 9.421541 8.189432 7.101348 28 C 10.145060 11.056228 10.783985 9.530403 8.465847 29 C 10.908626 11.919307 11.773348 10.574255 9.428437 30 C 10.387738 11.497892 11.514633 10.410057 9.175575 31 C 9.030680 10.163719 10.240828 9.188061 7.922506 32 H 8.084132 8.544151 8.264423 7.476145 6.954724 33 H 9.178319 10.151811 10.218671 9.312593 8.246844 34 H 5.151960 6.045349 5.885464 4.756662 3.562854 35 H 6.828922 8.100566 8.429423 7.565794 6.187709 36 H 2.934191 4.259346 5.289300 5.302255 4.303345 37 H 1.084403 2.134053 3.394686 3.879317 3.408119 38 H 2.148503 1.084265 2.162190 3.414706 3.879538 39 H 3.879532 3.414960 2.161182 1.084413 2.149755 40 H 3.401773 3.878578 3.399526 2.143423 1.083304 41 H 8.318828 9.114556 8.734469 7.450519 6.463767 42 H 11.985249 12.985300 12.810816 11.591294 10.467025 43 H 11.115304 12.277724 12.377678 11.319071 10.051846 44 H 7.135018 8.294946 8.602191 7.812874 6.571941 45 H 5.479389 6.577113 6.864188 6.128676 4.935975 46 H 6.472565 7.462886 7.346644 6.188629 4.956742 47 H 6.791841 7.951734 8.114491 7.151043 5.837147 48 H 7.859580 8.965900 8.971019 7.856819 6.571931 26 27 28 29 30 26 C 0.000000 27 C 1.399576 0.000000 28 C 2.414850 1.389089 0.000000 29 C 2.837571 2.436857 1.388732 0.000000 30 C 2.453149 2.794196 2.386388 1.394491 0.000000 31 C 1.399378 2.384093 2.725343 2.400267 1.388063 32 H 5.647568 5.643006 6.457593 7.211329 7.215731 33 H 3.240984 3.802214 4.219312 4.191139 3.677657 34 H 3.210530 3.628290 5.015776 5.902002 5.657566 35 H 2.779575 4.059093 5.017294 5.077659 4.123335 36 H 7.339837 8.356318 9.643672 10.074341 9.256356 37 H 8.399154 9.209287 10.580634 11.231157 10.586538 38 H 10.113945 10.696884 12.085054 12.918771 12.451143 39 H 8.180173 8.220673 9.508582 10.644830 10.622228 40 H 5.925846 6.159808 7.502402 8.514401 8.353692 41 H 2.152331 1.081695 2.147823 3.409342 3.875736 42 H 3.921117 3.412650 2.151236 1.083757 2.167701 43 H 3.419268 3.877608 3.384434 2.167681 1.083982 44 H 2.763324 4.020560 4.963394 5.023081 4.082871 45 H 3.476495 4.508103 5.735839 6.163261 5.456400 46 H 3.342911 3.674573 4.752084 5.456895 5.238679 47 H 4.027010 4.747812 5.658017 5.979247 5.423400 48 H 2.687755 3.215511 3.948982 4.255557 3.864455 31 32 33 34 35 31 C 0.000000 32 H 6.481330 0.000000 33 H 3.160683 4.169393 0.000000 34 H 4.452842 5.084204 5.046537 0.000000 35 H 2.851729 7.157447 4.801805 3.491196 0.000000 36 H 7.895983 8.849110 8.574483 5.258718 5.223425 37 H 9.206984 8.547530 9.351404 5.685644 6.846035 38 H 11.101013 9.310281 10.991686 7.070951 8.969538 39 H 9.476579 7.514343 9.589290 5.034631 8.100217 40 H 7.159249 6.565263 7.659594 2.767152 5.645401 41 H 3.373569 5.320167 4.368399 3.192718 4.540815 42 H 3.394385 7.989154 4.955761 6.955485 6.083973 43 H 2.138648 7.997006 4.152438 6.577424 4.593793 44 H 2.832177 5.172526 2.672789 3.655671 2.563525 45 H 4.125028 4.623834 3.786879 2.567084 3.040474 46 H 4.264023 7.492194 6.346577 2.675436 3.066898 47 H 4.446241 8.655830 6.894610 3.900175 2.515268 48 H 3.082117 7.937953 5.821294 3.767261 2.478443 36 37 38 39 40 36 H 0.000000 37 H 2.307922 0.000000 38 H 4.715744 2.456833 0.000000 39 H 6.316779 4.963700 4.310968 0.000000 40 H 4.778085 4.305655 4.962832 2.471788 0.000000 41 H 8.260061 8.877791 10.162797 7.379620 5.476675 42 H 11.135816 12.313427 13.990144 11.620951 9.533035 43 H 9.764982 11.231198 13.199752 11.583745 9.272079 44 H 6.048550 7.155852 9.106969 8.320372 6.121611 45 H 4.872703 5.594873 7.401273 6.687956 4.610421 46 H 5.834511 6.905575 8.485519 6.415208 4.083953 47 H 5.385083 6.973479 8.876783 7.571914 5.188761 48 H 6.721808 8.137392 9.952755 8.122526 5.739404 41 42 43 44 45 41 H 0.000000 42 H 4.293481 0.000000 43 H 4.959266 2.527166 0.000000 44 H 4.507472 6.023827 4.557980 0.000000 45 H 4.587579 7.222301 6.105925 1.770760 0.000000 46 H 3.520465 6.409378 6.070493 4.785267 4.436885 47 H 4.920133 6.891157 6.000057 4.917682 4.848342 48 H 3.580891 5.150052 4.557064 4.432688 4.762498 46 47 48 46 H 0.000000 47 H 1.774662 0.000000 48 H 1.774577 1.770112 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): 0.2268710 0.0712171 0.0648096 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 3103.0291675023 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000909 0.000025 0.000097 Rot= 1.000000 0.000002 -0.000012 0.000021 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1341 714. Iteration 1 A^-1*A deviation from unit magnitude is 8.66D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3698 3606. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000004354 0.000003563 0.000001419 2 9 0.000000614 0.000001741 -0.000000723 3 9 -0.000004035 0.000000127 0.000001206 4 8 -0.000003329 -0.000001303 0.000009985 5 7 -0.000000750 0.000007726 -0.000004225 6 7 0.000002602 -0.000001561 -0.000003944 7 7 0.000003462 0.000001258 -0.000006268 8 7 0.000006529 -0.000005556 0.000007750 9 7 0.000004929 -0.000006754 0.000001699 10 6 0.000001558 -0.000007166 0.000010498 11 6 0.000009061 0.000001323 -0.000002325 12 6 -0.000002473 -0.000003199 0.000005504 13 6 0.000005455 0.000003692 -0.000006375 14 6 -0.000013722 -0.000010267 -0.000000333 15 6 0.000004985 0.000003045 0.000000832 16 6 -0.000009371 0.000009587 -0.000002191 17 6 -0.000000980 0.000001250 -0.000000821 18 6 0.000002730 0.000002933 -0.000005797 19 6 -0.000006331 0.000001926 -0.000006470 20 6 -0.000000395 -0.000000999 0.000001306 21 6 -0.000001705 0.000001661 -0.000002763 22 6 0.000004494 -0.000003807 0.000004673 23 6 -0.000001370 -0.000002131 -0.000000875 24 6 0.000004851 -0.000004824 -0.000001336 25 6 -0.000002270 0.000000111 -0.000000374 26 6 -0.000006072 0.000001359 0.000001970 27 6 -0.000003247 0.000003179 -0.000000794 28 6 0.000006928 -0.000002866 -0.000002144 29 6 -0.000006851 0.000001405 0.000003045 30 6 -0.000000458 0.000003036 -0.000002790 31 6 0.000001934 0.000000506 0.000006551 32 1 0.000002637 -0.000002441 -0.000002096 33 1 -0.000000761 -0.000002634 0.000002562 34 1 0.000003707 0.000000816 -0.000008187 35 1 0.000000719 0.000000146 0.000002552 36 1 -0.000000102 0.000002400 -0.000000300 37 1 0.000001909 -0.000000749 -0.000000257 38 1 0.000001164 -0.000001135 -0.000002419 39 1 -0.000002972 -0.000001881 -0.000001163 40 1 -0.000002464 -0.000000885 -0.000000817 41 1 -0.000000467 -0.000002693 -0.000001608 42 1 -0.000001236 0.000000946 -0.000000349 43 1 0.000001206 0.000001669 0.000000779 44 1 0.000003149 -0.000000240 0.000002258 45 1 0.000003483 0.000001484 0.000000158 46 1 -0.000004781 0.000000400 -0.000001579 47 1 -0.000002997 0.000002966 0.000001165 48 1 -0.000003321 0.000002836 0.000003414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013722 RMS 0.000003934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010003 RMS 0.000002044 Search for a local minimum. Step number 18 out of a maximum of 270 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= -8.10D-09 DEPred=-5.97D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.10D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00075 0.00213 0.00231 0.00402 0.00445 Eigenvalues --- 0.00800 0.00915 0.01236 0.01528 0.01574 Eigenvalues --- 0.01739 0.01814 0.01941 0.02005 0.02025 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02139 0.02162 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02241 0.02264 Eigenvalues --- 0.02338 0.02439 0.02480 0.03095 0.04345 Eigenvalues --- 0.04480 0.04768 0.05094 0.05417 0.05519 Eigenvalues --- 0.05625 0.06012 0.06590 0.06627 0.06751 Eigenvalues --- 0.07349 0.08372 0.08387 0.09754 0.12902 Eigenvalues --- 0.15746 0.15918 0.15946 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16008 0.16024 Eigenvalues --- 0.16040 0.16109 0.16673 0.17607 0.18202 Eigenvalues --- 0.18899 0.19085 0.21473 0.21964 0.22121 Eigenvalues --- 0.22509 0.22874 0.23013 0.23643 0.23714 Eigenvalues --- 0.24044 0.24477 0.24701 0.24819 0.24977 Eigenvalues --- 0.25013 0.25231 0.25621 0.25778 0.26710 Eigenvalues --- 0.26850 0.28281 0.28863 0.29138 0.30484 Eigenvalues --- 0.31395 0.32333 0.34016 0.34468 0.34508 Eigenvalues --- 0.34614 0.34827 0.34930 0.35189 0.35349 Eigenvalues --- 0.35387 0.35405 0.35451 0.35485 0.35613 Eigenvalues --- 0.35658 0.35841 0.35935 0.36114 0.37127 Eigenvalues --- 0.38164 0.38744 0.40643 0.41195 0.41872 Eigenvalues --- 0.42423 0.43400 0.44794 0.45155 0.45842 Eigenvalues --- 0.46053 0.46241 0.46541 0.46743 0.47360 Eigenvalues --- 0.47462 0.48431 0.49477 0.49880 0.50849 Eigenvalues --- 0.51797 0.52901 0.54223 0.56228 0.59380 Eigenvalues --- 0.62768 0.66082 1.26480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.71140811D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.43221 -0.17728 -0.42873 0.02451 0.14929 Iteration 1 RMS(Cart)= 0.00036109 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31193 -0.00001 -0.00001 -0.00001 -0.00002 3.31191 R2 3.26280 0.00000 0.00000 -0.00001 -0.00001 3.26279 R3 2.57736 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55709 0.00000 0.00000 -0.00001 -0.00001 2.55709 R5 2.67223 0.00000 0.00000 0.00000 0.00000 2.67223 R6 1.84925 -0.00001 0.00000 -0.00001 -0.00001 1.84924 R7 2.57359 0.00000 -0.00001 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74886 0.00000 0.00000 0.00001 0.00001 2.74887 R10 2.50399 0.00000 0.00001 0.00000 0.00000 2.50399 R11 2.57694 0.00001 -0.00001 0.00001 0.00000 2.57695 R12 2.50558 0.00000 0.00000 0.00000 0.00001 2.50559 R13 2.46827 0.00001 0.00001 0.00000 0.00001 2.46828 R14 2.61994 0.00000 0.00001 0.00000 0.00000 2.61994 R15 2.20022 0.00001 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04396 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95337 0.00000 0.00000 0.00000 0.00001 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97899 0.00001 0.00000 0.00002 0.00002 2.97901 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89497 R23 2.91593 0.00000 0.00000 0.00000 0.00000 2.91592 R24 2.85525 0.00000 0.00001 -0.00001 -0.00001 2.85524 R25 2.06440 0.00000 -0.00001 0.00000 -0.00001 2.06439 R26 2.06396 0.00000 0.00000 0.00000 -0.00001 2.06395 R27 2.06546 0.00000 -0.00001 0.00000 0.00000 2.06545 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59502 0.00000 0.00000 0.00001 0.00000 2.59502 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78484 0.00000 0.00000 0.00001 0.00001 2.78485 R32 2.70582 0.00000 -0.00001 0.00000 -0.00001 2.70581 R33 2.65860 0.00000 0.00001 0.00000 0.00001 2.65861 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04923 0.00000 0.00000 0.00000 -0.00001 2.04922 R37 2.65763 0.00000 0.00001 0.00000 0.00000 2.65764 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 -0.00001 2.04714 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64481 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64444 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62432 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63521 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04800 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00001 -0.00001 0.00000 1.55931 A2 1.86054 0.00001 0.00000 0.00003 0.00002 1.86056 A3 1.90943 0.00000 0.00000 -0.00001 0.00000 1.90943 A4 2.11345 -0.00001 -0.00001 -0.00002 -0.00003 2.11342 A5 2.26016 0.00001 0.00000 0.00002 0.00003 2.26019 A6 1.78752 0.00000 0.00000 0.00002 0.00001 1.78753 A7 1.78652 0.00000 0.00000 0.00001 0.00001 1.78653 A8 1.96497 0.00000 0.00000 0.00000 0.00000 1.96497 A9 2.01076 0.00000 0.00000 -0.00002 -0.00001 2.01074 A10 2.12185 0.00000 -0.00001 0.00001 0.00000 2.12185 A11 2.15055 0.00000 0.00001 0.00000 0.00001 2.15056 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14596 0.00000 0.00001 -0.00002 -0.00001 2.14595 A14 2.20662 0.00000 0.00000 0.00001 0.00001 2.20663 A15 1.97777 0.00000 -0.00002 0.00000 -0.00001 1.97776 A16 1.89235 0.00000 0.00003 0.00001 0.00004 1.89239 A17 1.85841 0.00000 -0.00001 -0.00001 -0.00003 1.85838 A18 1.92539 0.00000 0.00003 0.00000 0.00003 1.92542 A19 1.91179 0.00000 -0.00002 0.00000 -0.00002 1.91177 A20 1.89546 0.00000 -0.00001 0.00000 -0.00001 1.89545 A21 1.91640 0.00000 -0.00002 -0.00001 -0.00003 1.91637 A22 1.92322 0.00000 0.00001 0.00000 0.00001 1.92323 A23 1.87039 0.00000 0.00000 0.00000 0.00001 1.87040 A24 1.90626 0.00000 0.00001 0.00000 0.00001 1.90627 A25 1.91841 0.00000 0.00001 0.00000 0.00000 1.91841 A26 1.92900 0.00000 -0.00001 0.00001 0.00000 1.92899 A27 1.95020 0.00000 0.00000 0.00001 0.00001 1.95020 A28 1.93443 0.00000 0.00001 -0.00002 -0.00001 1.93442 A29 1.88100 0.00000 0.00000 0.00001 0.00000 1.88100 A30 1.91039 0.00000 0.00000 0.00002 0.00001 1.91041 A31 1.89753 0.00000 -0.00001 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 -0.00001 -0.00001 1.88872 A33 1.92676 0.00000 0.00000 0.00001 0.00002 1.92678 A34 1.92361 0.00000 -0.00001 0.00000 -0.00001 1.92360 A35 1.93227 0.00000 0.00000 -0.00001 -0.00001 1.93226 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88833 A39 1.98020 0.00000 0.00000 0.00001 0.00001 1.98021 A40 2.14065 0.00000 0.00003 -0.00001 0.00002 2.14067 A41 2.16197 0.00000 -0.00003 0.00000 -0.00002 2.16194 A42 1.93139 0.00000 0.00000 0.00001 0.00001 1.93139 A43 2.10345 0.00000 -0.00001 -0.00001 -0.00002 2.10342 A44 2.24813 0.00000 0.00001 0.00001 0.00002 2.24815 A45 1.98884 0.00000 0.00000 -0.00001 -0.00001 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00001 0.00001 2.20626 A48 2.11529 0.00000 0.00000 0.00001 0.00001 2.11530 A49 2.09642 0.00000 0.00000 0.00000 0.00000 2.09642 A50 2.07148 0.00000 0.00000 -0.00001 -0.00001 2.07147 A51 2.11045 0.00000 0.00000 0.00000 0.00001 2.11046 A52 2.09821 0.00000 0.00000 0.00001 0.00001 2.09822 A53 2.07439 0.00000 -0.00001 -0.00001 -0.00002 2.07438 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09190 A61 2.09296 0.00000 0.00000 0.00000 0.00001 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A64 2.08361 0.00000 0.00000 0.00000 0.00000 2.08361 A65 2.08941 0.00000 -0.00001 0.00000 -0.00001 2.08940 A66 2.10483 0.00000 0.00000 -0.00001 0.00000 2.10483 A67 2.13955 0.00000 0.00000 0.00001 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09409 0.00000 0.00000 0.00000 0.00000 2.09410 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09860 0.00000 0.00000 -0.00001 0.00000 2.09860 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07500 0.00000 0.00000 0.00000 0.00001 2.07501 A74 2.14023 0.00000 0.00000 0.00000 -0.00001 2.14022 A75 2.06046 0.00000 0.00000 0.00000 0.00001 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12042 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08195 0.00000 0.00000 0.00000 0.00001 2.08195 A81 2.08065 0.00000 -0.00001 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14136 0.00000 0.00001 0.00000 0.00001 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00102 0.00000 0.00000 -0.00001 -0.00001 0.00101 D2 3.11446 0.00000 0.00001 -0.00005 -0.00004 3.11442 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11478 0.00000 -0.00002 -0.00002 -0.00004 -3.11482 D5 1.27508 0.00000 0.00019 0.00002 0.00021 1.27529 D6 -0.82536 0.00000 0.00018 0.00003 0.00021 -0.82515 D7 -2.92504 0.00000 0.00019 0.00002 0.00021 -2.92483 D8 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 D9 3.12533 0.00000 -0.00001 0.00001 0.00000 3.12533 D10 -0.00069 0.00000 0.00000 -0.00005 -0.00005 -0.00074 D11 -3.13160 0.00000 0.00000 -0.00001 -0.00001 -3.13161 D12 -3.12417 0.00000 0.00002 -0.00002 0.00001 -3.12416 D13 0.02810 0.00000 0.00002 0.00003 0.00005 0.02815 D14 -1.53655 0.00000 -0.00020 -0.00004 -0.00024 -1.53679 D15 2.60290 0.00000 -0.00024 -0.00005 -0.00029 2.60261 D16 0.56627 0.00000 -0.00024 -0.00005 -0.00029 0.56598 D17 1.58509 0.00000 -0.00022 -0.00008 -0.00030 1.58480 D18 -0.55864 0.00000 -0.00026 -0.00009 -0.00035 -0.55899 D19 -2.59527 0.00000 -0.00026 -0.00009 -0.00035 -2.59562 D20 0.00060 0.00000 -0.00001 -0.00003 -0.00004 0.00056 D21 3.13445 0.00000 0.00000 -0.00001 -0.00001 3.13444 D22 -0.00099 0.00000 0.00001 0.00000 0.00001 -0.00098 D23 -3.13471 0.00000 0.00000 -0.00002 -0.00002 -3.13473 D24 0.00097 0.00000 -0.00001 0.00003 0.00002 0.00099 D25 3.13143 0.00000 -0.00001 -0.00001 -0.00002 3.13141 D26 -0.00773 0.00000 0.00001 0.00002 0.00002 -0.00771 D27 -3.12077 0.00000 -0.00001 0.00005 0.00004 -3.12073 D28 0.01262 0.00000 -0.00001 -0.00001 -0.00002 0.01260 D29 -3.14120 0.00000 -0.00001 -0.00002 -0.00003 -3.14123 D30 0.94388 0.00000 -0.00005 -0.00006 -0.00011 0.94377 D31 3.05458 0.00000 -0.00004 -0.00006 -0.00011 3.05447 D32 -1.10952 0.00000 -0.00005 -0.00005 -0.00010 -1.10962 D33 3.06924 0.00000 -0.00001 -0.00004 -0.00005 3.06919 D34 -1.10325 0.00000 0.00000 -0.00005 -0.00005 -1.10330 D35 1.01584 0.00000 0.00000 -0.00004 -0.00004 1.01579 D36 -1.12840 0.00000 -0.00001 -0.00004 -0.00005 -1.12845 D37 0.98230 0.00000 0.00000 -0.00005 -0.00005 0.98225 D38 3.10138 0.00000 -0.00001 -0.00004 -0.00004 3.10134 D39 -1.06216 0.00000 -0.00002 0.00000 -0.00002 -1.06218 D40 1.07365 0.00000 -0.00002 0.00002 0.00000 1.07365 D41 3.13739 0.00000 -0.00001 -0.00001 -0.00002 3.13737 D42 3.11448 0.00000 -0.00001 0.00002 0.00001 3.11449 D43 -1.03289 0.00000 0.00000 0.00003 0.00003 -1.03286 D44 1.03085 0.00000 0.00000 0.00001 0.00001 1.03086 D45 1.00183 0.00000 -0.00001 0.00001 0.00000 1.00183 D46 3.13765 0.00000 -0.00001 0.00002 0.00001 3.13766 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00828 0.00000 0.00005 -0.00001 0.00004 -0.00824 D49 -3.13798 0.00000 0.00003 0.00001 0.00004 -3.13794 D50 2.07350 0.00000 0.00003 -0.00002 0.00000 2.07350 D51 -1.05621 0.00000 0.00001 -0.00001 0.00001 -1.05620 D52 -2.10427 0.00000 0.00004 -0.00002 0.00002 -2.10425 D53 1.04921 0.00000 0.00002 0.00000 0.00002 1.04923 D54 1.01115 0.00000 0.00004 -0.00003 0.00002 1.01116 D55 3.10521 0.00000 0.00004 -0.00002 0.00002 3.10523 D56 -1.08943 0.00000 0.00004 -0.00003 0.00001 -1.08943 D57 -1.13837 0.00000 0.00003 -0.00002 0.00001 -1.13836 D58 0.95569 0.00000 0.00003 -0.00001 0.00002 0.95571 D59 3.04423 0.00000 0.00003 -0.00002 0.00000 3.04424 D60 3.08498 0.00000 0.00003 -0.00001 0.00002 3.08500 D61 -1.10414 0.00000 0.00003 -0.00001 0.00002 -1.10412 D62 0.98440 0.00000 0.00003 -0.00002 0.00001 0.98441 D63 2.35913 0.00000 -0.00017 -0.00015 -0.00032 2.35881 D64 -0.81358 0.00000 -0.00015 -0.00019 -0.00034 -0.81392 D65 -1.76523 0.00000 -0.00016 -0.00014 -0.00031 -1.76554 D66 1.34525 0.00000 -0.00015 -0.00018 -0.00033 1.34492 D67 0.30009 0.00000 -0.00017 -0.00014 -0.00031 0.29978 D68 -2.87262 0.00000 -0.00015 -0.00018 -0.00033 -2.87295 D69 -0.01159 0.00000 0.00001 0.00001 0.00001 -0.01157 D70 -3.13997 0.00000 0.00001 0.00001 0.00002 -3.13995 D71 3.10695 0.00000 0.00003 0.00003 0.00006 3.10701 D72 -0.02143 0.00000 0.00003 0.00004 0.00006 -0.02137 D73 2.88785 0.00000 0.00027 0.00032 0.00059 2.88844 D74 -0.25564 0.00000 0.00027 0.00031 0.00058 -0.25506 D75 -0.26763 0.00000 0.00027 0.00031 0.00058 -0.26705 D76 2.87206 0.00000 0.00027 0.00031 0.00058 2.87264 D77 3.13080 0.00000 0.00002 0.00002 0.00003 3.13084 D78 -0.02797 0.00000 0.00004 0.00004 0.00007 -0.02789 D79 -0.00892 0.00000 0.00002 0.00002 0.00004 -0.00888 D80 3.11550 0.00000 0.00004 0.00004 0.00008 3.11558 D81 -3.13379 0.00000 -0.00001 -0.00001 -0.00003 -3.13382 D82 -0.00090 0.00000 -0.00002 -0.00001 -0.00003 -0.00092 D83 0.00595 0.00000 -0.00002 -0.00002 -0.00003 0.00592 D84 3.13884 0.00000 -0.00002 -0.00002 -0.00003 3.13881 D85 0.00587 0.00000 -0.00001 -0.00001 -0.00002 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11878 0.00000 -0.00002 -0.00003 -0.00006 -3.11884 D88 0.01405 0.00000 -0.00002 -0.00002 -0.00004 0.01401 D89 3.13876 0.00000 0.00000 0.00000 0.00000 3.13875 D90 0.00026 0.00000 -0.00001 -0.00001 -0.00001 0.00025 D91 0.00591 0.00000 -0.00001 -0.00001 -0.00002 0.00588 D92 -3.13259 0.00000 -0.00001 -0.00002 -0.00003 -3.13262 D93 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 D94 0.00346 0.00000 0.00000 0.00000 0.00000 0.00347 D95 -0.00317 0.00000 0.00001 0.00001 0.00002 -0.00316 D96 -3.14123 0.00000 0.00001 0.00001 0.00001 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13285 D99 3.13805 0.00000 0.00001 0.00001 0.00001 3.13806 D100 0.00518 0.00000 0.00001 0.00000 0.00001 0.00519 D101 -3.13030 0.00000 0.00000 0.00001 0.00000 -3.13029 D102 0.01200 0.00000 0.00000 0.00002 0.00002 0.01201 D103 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00007 D104 -3.14082 0.00000 0.00001 0.00000 0.00001 -3.14081 D105 -0.00843 0.00000 0.00002 -0.00002 -0.00001 -0.00844 D106 3.13095 0.00000 0.00000 0.00000 0.00000 3.13095 D107 -3.13855 0.00000 0.00000 -0.00001 -0.00001 -3.13856 D108 0.00082 0.00000 -0.00001 0.00002 0.00000 0.00082 D109 3.14081 0.00000 -0.00001 0.00001 0.00000 3.14081 D110 -0.00091 0.00000 0.00000 -0.00001 -0.00001 -0.00091 D111 -0.00149 0.00000 -0.00001 -0.00001 -0.00001 -0.00150 D112 3.13998 0.00000 0.00000 -0.00002 -0.00002 3.13996 D113 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00084 0.00000 -0.00001 0.00002 0.00001 0.00085 D116 -3.14085 0.00000 0.00000 0.00001 0.00001 -3.14084 D117 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00068 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13852 0.00000 -0.00001 0.00002 0.00001 3.13853 D122 -0.00089 0.00000 0.00001 -0.00001 0.00000 -0.00089 D123 -0.00360 0.00000 -0.00001 0.00001 0.00001 -0.00360 D124 3.14018 0.00000 0.00001 -0.00001 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002033 0.000006 NO RMS Displacement 0.000361 0.000004 NO Predicted change in Energy=-3.569552D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977220 7.981833 6.709634 2 9 0 -1.990024 10.824742 2.785535 3 9 0 2.388288 9.336323 -0.083485 4 8 0 1.104692 8.426964 4.470725 5 7 0 1.120950 11.247458 5.075350 6 7 0 2.165811 10.973179 5.904666 7 7 0 2.660569 12.732300 4.557389 8 7 0 -0.490551 7.369574 6.505445 9 7 0 3.756849 4.161912 12.007793 10 6 0 3.056862 11.888549 5.552682 11 6 0 1.438774 12.295438 4.284655 12 6 0 -0.094957 10.449747 5.109920 13 6 0 -0.041589 9.199764 4.173316 14 6 0 -1.346429 8.339815 4.380645 15 6 0 -1.371944 7.107186 3.452772 16 6 0 -1.471251 7.890606 5.817843 17 6 0 -2.190417 7.270634 8.072082 18 6 0 -0.870274 7.017217 7.791445 19 6 0 2.973748 4.647090 11.295772 20 6 0 0.117807 6.414452 8.703639 21 6 0 -0.128080 6.321265 10.085722 22 6 0 0.801002 5.741068 10.937770 23 6 0 2.010355 5.243491 10.420341 24 6 0 2.271127 5.337087 9.042688 25 6 0 1.332280 5.916704 8.199058 26 6 0 0.080763 9.646619 2.713103 27 6 0 1.194201 9.282119 1.947464 28 6 0 1.298538 9.705606 0.628622 29 6 0 0.330701 10.490386 0.015439 30 6 0 -0.784671 10.861609 0.765600 31 6 0 -0.886394 10.438185 2.083584 32 1 0 4.022683 11.953713 6.035209 33 1 0 0.761078 12.702982 3.548355 34 1 0 0.928457 7.982526 5.324553 35 1 0 -2.204448 8.973684 4.145245 36 1 0 -2.741014 7.066128 8.978162 37 1 0 -1.045782 6.718860 10.504845 38 1 0 0.600934 5.677622 12.001526 39 1 0 3.202761 4.953815 8.641305 40 1 0 1.532184 5.980315 7.136263 41 1 0 1.970768 8.670130 2.386187 42 1 0 0.448015 10.800237 -1.016433 43 1 0 -1.573758 11.472657 0.342542 44 1 0 -0.935023 11.090031 4.839312 45 1 0 -0.223118 10.126029 6.142945 46 1 0 -0.493047 6.482278 3.625757 47 1 0 -2.267409 6.509953 3.642737 48 1 0 -1.382159 7.413125 2.404233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945224 0.000000 3 F 8.761837 5.442084 0.000000 4 O 4.676843 4.262214 4.818234 0.000000 5 N 5.489097 3.885885 5.645544 2.884618 0.000000 6 N 6.003906 5.198267 6.211824 3.108918 1.361884 7 N 7.680088 5.329752 5.757127 4.578665 2.200787 8 N 2.569061 5.293802 7.454517 2.793378 4.436225 9 N 9.381363 12.746368 13.222954 9.057152 10.257275 10 C 7.280873 5.853191 6.223120 4.118758 2.094420 11 C 6.632398 4.020816 5.360839 3.887328 1.350731 12 C 4.117902 3.022361 5.863248 2.437084 1.454637 13 C 4.066226 2.891866 4.903398 1.414083 2.521550 14 C 2.865627 3.022160 5.905049 2.454324 3.876205 15 C 3.734845 3.827199 5.622590 2.985258 5.097954 16 C 1.752586 4.251255 7.198043 2.955992 4.305724 17 C 1.726594 6.373337 9.578355 5.016434 5.980023 18 C 2.557347 6.388288 8.832384 4.112792 5.407133 19 C 8.219927 11.628695 12.321492 8.022599 9.256963 20 C 4.001491 7.675778 9.534463 4.789751 6.126069 21 C 4.719434 8.777293 10.901168 6.122246 7.136615 22 C 6.096977 10.004625 11.701001 7.009204 8.049265 23 C 6.792920 10.268576 11.279383 6.808279 8.087495 24 C 6.323209 9.350066 9.964671 5.640103 7.210767 25 C 5.005490 8.027003 9.022720 4.500409 6.182164 26 C 5.300475 2.383564 3.638937 2.371756 3.037250 27 C 6.462953 3.636116 2.356594 2.665736 3.694807 28 C 7.631003 4.088933 1.353153 4.053919 4.709802 29 C 7.877019 3.629185 2.361210 4.970547 5.176906 30 C 6.959305 2.352525 3.621480 4.819247 4.728026 31 C 5.639642 1.363877 4.078459 3.702414 3.692563 32 H 8.076467 6.927308 6.852765 4.837379 3.136906 33 H 6.801309 3.417344 5.212721 4.387843 2.140041 34 H 4.144003 4.800243 5.762877 0.978574 3.280082 35 H 2.856052 2.306774 6.253551 3.369755 4.134419 36 H 2.457749 7.282843 10.657250 6.079336 6.901466 37 H 4.441754 8.794180 11.434889 6.629688 7.394751 38 H 6.790927 10.869241 12.752577 8.032784 8.903111 39 H 7.147896 9.783805 9.797536 5.818797 7.527278 40 H 4.952052 7.402922 8.007526 3.643342 5.670914 41 H 6.606704 4.526556 2.591798 2.270356 3.820525 42 H 8.908858 4.516590 2.603478 6.014362 6.145134 43 H 7.395635 2.561500 4.521419 5.787247 5.450838 44 H 4.162880 2.324093 6.193046 3.374643 2.075457 45 H 3.536070 3.857767 6.797905 2.728777 2.050337 46 H 4.234393 4.669465 5.496011 2.654909 5.235766 47 H 3.475071 4.407850 6.599137 3.966302 5.998108 48 H 4.626459 3.486262 4.909553 3.388611 5.301182 6 7 8 9 10 6 N 0.000000 7 N 2.270341 0.000000 8 N 4.516986 6.517922 0.000000 9 N 9.282937 11.408851 7.655412 0.000000 10 C 1.325054 1.363661 5.823490 10.092540 0.000000 11 C 2.213908 1.325902 5.737451 11.453147 2.095628 12 C 2.452891 3.620534 3.404622 10.097224 3.492872 13 C 3.318913 4.464076 2.998331 10.059180 4.328118 14 C 4.646835 5.948209 2.487704 10.083239 5.775479 15 C 5.785620 7.008798 3.188183 10.400363 6.847289 16 C 4.768440 6.488658 1.306156 8.919175 6.046294 17 C 6.114184 8.106474 2.313802 7.779714 7.430104 18 C 5.331733 7.455745 1.386413 6.880452 6.645625 19 C 8.350819 10.529696 6.508496 1.164311 9.242766 20 C 5.728050 7.973219 2.472734 5.406847 6.966514 21 C 6.662092 8.912934 3.748162 4.842503 7.854104 22 C 7.387139 9.645961 4.895472 3.517913 8.478184 23 C 7.296904 9.533060 5.108930 2.596163 8.303377 24 C 6.451651 8.657872 4.265615 3.518558 7.464528 25 C 5.614886 7.840820 2.881297 4.843995 6.755770 26 C 4.036492 4.424728 4.460179 11.401180 4.684722 27 C 4.411707 4.567898 5.222204 11.575574 4.822922 28 C 5.495047 5.143074 6.572286 12.894238 5.665978 29 C 6.187383 5.575282 7.248041 13.985872 6.328338 30 C 5.926871 5.454066 6.725076 13.852735 6.223194 31 C 4.919638 4.895265 5.396844 12.627004 5.448620 32 H 2.103916 2.155343 6.450173 9.821130 1.081615 33 H 3.243100 2.151064 6.225448 12.388972 3.154560 34 H 3.288097 5.113619 1.945199 8.201378 4.454118 35 H 5.117881 6.161611 3.328837 10.977699 6.177273 36 H 6.984866 8.990319 3.357230 7.735331 8.282815 37 H 7.040966 9.234215 4.089854 5.644652 8.251138 38 H 8.225780 10.460676 5.853285 3.501030 9.284114 39 H 6.693071 8.802111 4.902892 3.502480 7.592853 40 H 5.181409 7.315268 2.533659 5.655752 6.303935 41 H 4.209723 4.657377 4.971703 10.774480 4.643760 42 H 7.133186 6.300456 8.320397 14.988202 7.151487 43 H 6.720943 6.105830 7.482647 14.762806 6.982919 44 H 3.280823 3.962929 4.100653 11.018149 4.132997 45 H 2.545864 4.197891 2.793022 9.263221 3.770034 46 H 5.694835 7.062294 3.013288 9.680096 6.748530 47 H 6.685068 7.989940 3.477250 10.572565 7.805449 48 H 6.124958 7.019498 4.197237 11.366977 7.046067 11 12 13 14 15 11 C 0.000000 12 C 2.537710 0.000000 13 C 3.433230 1.562860 0.000000 14 C 4.838752 2.559265 1.576422 0.000000 15 C 5.959037 3.943291 2.582230 1.543040 0.000000 16 C 5.497405 2.990742 2.542105 1.510929 2.493425 17 C 7.263902 4.824117 4.851739 3.934738 4.694106 18 C 6.744546 4.424246 4.305936 3.689112 4.368506 19 C 10.488524 9.019564 8.974880 8.950929 9.297836 20 C 7.473846 5.407743 5.320451 4.953715 5.501895 21 C 8.473379 6.465606 6.576457 6.173073 6.794181 22 C 9.361114 7.545743 7.643977 7.372981 7.912849 23 C 9.365004 7.729036 7.673844 7.571865 7.966199 24 C 8.470557 6.870539 6.631720 6.621007 6.903071 25 C 7.484794 5.668179 5.373323 5.256161 5.590824 26 C 3.366038 2.533895 1.531951 2.554469 3.017646 27 C 3.821305 3.609213 2.547230 3.641856 3.685294 28 C 4.482575 4.751590 3.823176 4.789459 4.675370 29 C 4.765736 5.112394 4.369467 5.147110 5.114714 30 C 4.402650 4.417970 3.863475 4.443374 4.654189 31 C 3.701420 3.128133 2.571840 3.145040 3.634004 32 H 3.139714 4.480294 5.250637 6.680210 7.698039 33 H 1.080510 2.871995 3.647929 4.916454 5.989311 34 H 4.465761 2.679668 1.935976 2.488719 3.092188 35 H 4.932196 2.749420 2.174824 1.092428 2.157868 36 H 8.175899 5.780466 5.909809 4.970343 5.692624 37 H 8.715618 6.627880 6.873976 6.342216 7.070283 38 H 10.200370 8.411401 8.608088 8.304054 8.889156 39 H 8.717309 7.317847 6.965401 7.093191 7.244709 40 H 6.929731 5.170055 4.649803 4.631100 4.824096 41 H 4.126749 3.853956 2.742977 3.884684 3.841110 42 H 5.596317 6.160346 5.452955 6.196947 6.076567 43 H 5.029172 5.095203 4.710458 5.115921 5.363916 44 H 2.719478 1.090368 2.194284 2.818390 4.239864 45 H 3.304763 1.090119 2.184115 2.749198 4.203599 46 H 6.161080 4.254647 2.808623 2.179119 1.092197 47 H 6.900701 4.732245 3.531412 2.177408 1.092991 48 H 5.943958 4.265994 2.849362 2.183171 1.092308 16 17 18 19 20 16 C 0.000000 17 C 2.446049 0.000000 18 C 2.240332 1.373228 0.000000 19 C 7.764414 6.629009 5.716145 0.000000 20 C 3.609980 2.541615 1.473678 4.242537 0.000000 21 C 4.741491 3.034680 2.509763 3.726716 1.406875 22 C 5.999776 4.415918 3.784321 2.458816 2.431367 23 C 6.349156 5.222079 4.284299 1.431852 2.810685 24 C 5.561069 4.958433 3.775824 2.458893 2.431555 25 C 4.174478 3.776062 2.495700 3.727730 1.406165 26 C 3.889954 6.286670 5.797223 10.345379 6.806968 27 C 4.901100 7.280979 6.598784 10.584949 7.418089 28 C 6.155808 8.573622 7.952183 11.924051 8.799530 29 C 6.608614 9.035061 8.600669 12.975966 9.599134 30 C 5.901137 8.261713 8.009319 12.791814 9.143531 31 C 4.558169 6.898982 6.654544 11.545643 7.811785 32 H 6.836622 8.042555 7.168988 9.064244 7.283680 33 H 5.769994 7.660668 7.279633 11.393673 8.156983 34 H 2.451608 4.216999 3.202001 7.138894 3.812379 35 H 2.123257 4.280259 4.347707 9.831743 5.720270 36 H 3.504237 1.079797 2.215933 6.624316 2.944979 37 H 4.849948 2.744627 2.735390 4.590688 2.165859 38 H 6.886885 5.076402 4.656581 2.681479 3.413559 39 H 6.200248 5.897291 4.644298 2.681925 3.413838 40 H 3.795796 4.049499 2.697449 4.599686 2.155367 41 H 4.922542 7.183554 6.326172 9.827081 6.959292 42 H 7.671822 10.100520 9.676148 13.993960 10.668831 43 H 6.543738 8.819469 8.708156 13.683618 9.917397 44 H 3.388419 5.158935 5.030616 9.923500 6.156502 45 H 2.580823 3.968011 3.577859 8.172536 4.522078 46 H 2.783076 4.824145 4.216802 8.614854 5.114942 47 H 2.696507 4.494848 4.406935 9.460915 5.595632 48 H 3.447993 5.726962 5.425940 10.280289 6.552081 21 22 23 24 25 21 C 0.000000 22 C 1.387735 0.000000 23 C 2.417947 1.406360 0.000000 24 C 2.795124 2.432243 1.405236 0.000000 25 C 2.419880 2.795290 2.418077 1.388921 0.000000 26 C 8.090557 9.133304 9.083633 7.964510 6.750872 27 C 8.760499 9.670536 9.421585 8.189338 7.101234 28 C 10.145233 11.056385 10.784012 9.530289 8.465721 29 C 10.908833 11.919502 11.773407 10.574165 9.428327 30 C 10.387999 11.498146 11.514749 10.410017 9.175505 31 C 9.030963 10.163997 10.240972 9.188050 7.922457 32 H 8.084550 8.544664 8.264739 7.476136 6.954566 33 H 9.179003 10.152503 10.219046 9.312592 8.246750 34 H 5.152164 6.045543 5.885565 4.756642 3.562791 35 H 6.829048 8.100675 8.429456 7.565749 6.187647 36 H 2.934099 4.259310 5.289365 5.302387 4.303475 37 H 1.084400 2.134037 3.394676 3.879315 3.408120 38 H 2.148497 1.084264 2.162194 3.414708 3.879534 39 H 3.879531 3.414962 2.161184 1.084411 2.149753 40 H 3.401769 3.878573 3.399518 2.143417 1.083302 41 H 8.318964 9.114677 8.734474 7.450396 6.463628 42 H 11.985446 12.985483 12.810860 11.591189 10.466905 43 H 11.115592 12.278007 12.377819 11.319050 10.051792 44 H 7.135622 8.295564 8.602625 7.813075 6.572052 45 H 5.480032 6.577770 6.864670 6.128926 4.936120 46 H 6.472270 7.462540 7.346291 6.188317 4.956489 47 H 6.791494 7.951342 8.114129 7.150762 5.836931 48 H 7.859399 8.965669 8.970755 7.856559 6.571716 26 27 28 29 30 26 C 0.000000 27 C 1.399575 0.000000 28 C 2.414853 1.389090 0.000000 29 C 2.837569 2.436855 1.388733 0.000000 30 C 2.453150 2.794196 2.386392 1.394490 0.000000 31 C 1.399379 2.384092 2.725346 2.400264 1.388063 32 H 5.647814 5.643349 6.458028 7.211774 7.216102 33 H 3.240652 3.801678 4.218763 4.190739 3.677461 34 H 3.210524 3.628263 5.015748 5.901979 5.657560 35 H 2.779580 4.059088 5.017297 5.077663 4.123352 36 H 7.339777 8.356271 9.643633 10.074293 9.256303 37 H 8.399531 9.209592 10.580939 11.231507 10.586947 38 H 10.114263 10.697127 12.085290 12.919055 12.451492 39 H 8.180029 8.220464 9.508348 10.644618 10.622071 40 H 5.925602 6.159527 7.502118 8.514131 8.353455 41 H 2.152331 1.081695 2.147822 3.409340 3.875737 42 H 3.921115 3.412647 2.151235 1.083758 2.167699 43 H 3.419270 3.877606 3.384434 2.167676 1.083981 44 H 2.763336 4.020563 4.963400 5.023085 4.082881 45 H 3.476492 4.508109 5.735848 6.163262 5.456397 46 H 3.342940 3.674586 4.752098 5.456911 5.238710 47 H 4.027009 4.747799 5.658009 5.979240 5.423407 48 H 2.687757 3.215495 3.948975 4.255557 3.864474 31 32 33 34 35 31 C 0.000000 32 H 6.481605 0.000000 33 H 3.160541 4.169402 0.000000 34 H 4.452844 5.084249 5.046345 0.000000 35 H 2.851750 7.157493 4.801905 3.491168 0.000000 36 H 7.895923 8.848562 8.574473 5.258675 5.223386 37 H 9.207411 8.548138 9.352391 5.685938 6.846258 38 H 11.101381 9.310994 10.992608 7.071196 8.969690 39 H 9.476455 7.514158 9.589033 5.034520 8.100112 40 H 7.159028 6.564784 7.659109 2.766881 5.645252 41 H 3.373568 5.320491 4.367823 3.192680 4.540800 42 H 3.394382 7.989644 4.955374 6.955460 6.083977 43 H 2.138651 7.997376 4.152396 6.577425 4.593820 44 H 2.832191 5.172520 2.673002 3.655763 2.563610 45 H 4.125020 4.623728 3.786982 2.567196 3.040457 46 H 4.264061 7.492254 6.346336 2.675318 3.066898 47 H 4.446253 8.655847 6.894508 3.900068 2.515243 48 H 3.082140 7.938088 5.821088 3.767152 2.478432 36 37 38 39 40 36 H 0.000000 37 H 2.307632 0.000000 38 H 4.715643 2.456808 0.000000 39 H 6.316946 4.963697 4.310973 0.000000 40 H 4.778264 4.305659 4.962825 2.471777 0.000000 41 H 8.260015 8.878042 10.162986 7.379383 5.476375 42 H 11.135772 12.313769 13.990418 11.620722 9.532760 43 H 9.764933 11.231640 13.200137 11.583605 9.271857 44 H 6.048428 7.156652 9.107724 8.320430 6.121462 45 H 4.872499 5.595690 7.402050 6.688068 4.610283 46 H 5.834593 6.905312 8.485150 6.414899 4.083771 47 H 5.385201 6.973129 8.876345 7.571658 5.188655 48 H 6.721863 8.137264 9.952520 8.122239 5.739203 41 42 43 44 45 41 H 0.000000 42 H 4.293479 0.000000 43 H 4.959265 2.527158 0.000000 44 H 4.507479 6.023830 4.557996 0.000000 45 H 4.587593 7.222304 6.105924 1.770754 0.000000 46 H 3.520456 6.409391 6.070528 4.785337 4.436893 47 H 4.920104 6.891148 6.000072 4.917739 4.848316 48 H 3.580853 5.150051 4.557091 4.432740 4.762478 46 47 48 46 H 0.000000 47 H 1.774658 0.000000 48 H 1.774575 1.770107 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): 0.2268727 0.0712145 0.0648094 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 3103.0228155277 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000778 0.000078 0.000020 Rot= 1.000000 0.000000 -0.000010 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1341 714. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3667 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002364 0.000002886 0.000001624 2 9 0.000000736 0.000001556 -0.000000131 3 9 -0.000002758 -0.000000167 -0.000000064 4 8 -0.000005048 -0.000002496 0.000005103 5 7 0.000001693 0.000004311 -0.000007177 6 7 0.000002644 -0.000000283 0.000002405 7 7 0.000002346 0.000001884 -0.000008266 8 7 0.000002482 -0.000002272 0.000006177 9 7 0.000001918 -0.000004978 -0.000000557 10 6 -0.000003091 -0.000011116 0.000005297 11 6 0.000008704 0.000003875 0.000003801 12 6 -0.000000679 -0.000006295 0.000004680 13 6 0.000005056 0.000005073 -0.000005658 14 6 -0.000010085 -0.000006975 0.000001510 15 6 0.000003673 0.000005119 0.000002272 16 6 -0.000001262 0.000003620 -0.000002304 17 6 -0.000001880 0.000001927 -0.000000485 18 6 0.000003487 0.000001923 -0.000005599 19 6 -0.000001594 -0.000001101 -0.000003199 20 6 -0.000000165 -0.000000973 0.000001486 21 6 -0.000000570 0.000001433 -0.000004419 22 6 0.000005584 -0.000004011 0.000001463 23 6 -0.000002600 -0.000001472 -0.000000252 24 6 0.000001946 -0.000003558 -0.000000578 25 6 -0.000003427 -0.000000138 0.000000166 26 6 -0.000005148 0.000001308 0.000002686 27 6 -0.000001597 0.000001946 -0.000002202 28 6 0.000003170 -0.000002523 0.000000616 29 6 -0.000004402 0.000001521 0.000001411 30 6 0.000000705 0.000001935 -0.000001895 31 6 0.000000729 0.000000504 0.000007076 32 1 0.000002950 -0.000001938 -0.000002257 33 1 -0.000000434 -0.000001443 0.000001023 34 1 0.000002634 0.000000566 -0.000005145 35 1 -0.000000170 0.000002806 0.000001047 36 1 0.000000115 0.000002242 0.000001095 37 1 0.000000859 0.000000189 0.000000058 38 1 0.000001407 -0.000001354 -0.000001294 39 1 -0.000002105 -0.000002296 -0.000001099 40 1 -0.000002334 -0.000000312 -0.000001823 41 1 -0.000000495 -0.000001980 -0.000001388 42 1 -0.000001326 0.000001074 -0.000000406 43 1 0.000000123 0.000002155 0.000000941 44 1 0.000002984 0.000001442 0.000000225 45 1 0.000003023 0.000001746 0.000001800 46 1 -0.000003349 0.000000064 -0.000000857 47 1 -0.000003831 0.000001600 0.000001296 48 1 -0.000002980 0.000002974 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011116 RMS 0.000003196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000007088 RMS 0.000001552 Search for a local minimum. Step number 19 out of a maximum of 270 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= -4.66D-09 DEPred=-3.57D-09 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.67D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00069 0.00206 0.00232 0.00378 0.00432 Eigenvalues --- 0.00797 0.00917 0.01256 0.01534 0.01574 Eigenvalues --- 0.01739 0.01814 0.01942 0.02001 0.02023 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02135 0.02162 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02238 0.02287 Eigenvalues --- 0.02401 0.02437 0.02630 0.03170 0.04371 Eigenvalues --- 0.04548 0.04792 0.05115 0.05473 0.05514 Eigenvalues --- 0.05602 0.06013 0.06601 0.06636 0.06797 Eigenvalues --- 0.07357 0.08380 0.08442 0.09775 0.12833 Eigenvalues --- 0.15731 0.15857 0.15948 0.15962 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16013 Eigenvalues --- 0.16029 0.16144 0.16410 0.17227 0.18169 Eigenvalues --- 0.18975 0.19152 0.21356 0.22020 0.22099 Eigenvalues --- 0.22336 0.22870 0.22997 0.23527 0.23683 Eigenvalues --- 0.24004 0.24390 0.24649 0.24845 0.24984 Eigenvalues --- 0.25006 0.25269 0.25555 0.25781 0.26322 Eigenvalues --- 0.26849 0.28277 0.28825 0.29321 0.30382 Eigenvalues --- 0.31398 0.32132 0.33999 0.34455 0.34483 Eigenvalues --- 0.34629 0.34878 0.34961 0.35183 0.35361 Eigenvalues --- 0.35389 0.35410 0.35462 0.35486 0.35540 Eigenvalues --- 0.35703 0.35878 0.35949 0.36446 0.36863 Eigenvalues --- 0.37638 0.38346 0.40717 0.41234 0.41876 Eigenvalues --- 0.42423 0.43282 0.44794 0.45185 0.45813 Eigenvalues --- 0.46055 0.46228 0.46610 0.46994 0.47309 Eigenvalues --- 0.47432 0.48531 0.49703 0.50459 0.50789 Eigenvalues --- 0.51815 0.52952 0.53928 0.54604 0.59707 Eigenvalues --- 0.63134 0.63488 1.25813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.05849711D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.19482 0.09417 -0.53689 0.05578 0.19212 Iteration 1 RMS(Cart)= 0.00013495 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 3.31191 0.00000 -0.00001 0.00000 -0.00001 3.31189 R2 3.26279 0.00000 0.00000 0.00000 -0.00001 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55709 0.00000 0.00000 0.00000 -0.00001 2.55708 R5 2.67223 0.00000 0.00000 -0.00001 0.00000 2.67223 R6 1.84924 -0.00001 -0.00001 -0.00001 -0.00001 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74887 0.00000 0.00000 0.00000 0.00001 2.74887 R10 2.50399 0.00000 0.00000 -0.00001 -0.00001 2.50398 R11 2.57695 0.00001 0.00000 0.00001 0.00001 2.57696 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46828 0.00000 0.00001 0.00000 0.00001 2.46829 R14 2.61994 0.00000 0.00000 0.00000 -0.00001 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04396 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00001 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06049 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06002 R21 2.97901 0.00000 0.00001 0.00001 0.00002 2.97902 R22 2.89497 0.00000 0.00000 -0.00001 -0.00001 2.89496 R23 2.91592 0.00000 0.00000 -0.00001 -0.00001 2.91591 R24 2.85524 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59502 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00001 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65861 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65727 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62244 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65764 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64444 0.00000 0.00000 -0.00001 -0.00001 2.64444 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62500 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04800 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00001 2.62306 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86056 0.00000 0.00002 0.00000 0.00002 1.86058 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11342 -0.00001 -0.00002 -0.00001 -0.00003 2.11339 A5 2.26019 0.00001 0.00002 0.00001 0.00003 2.26022 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78752 A7 1.78653 0.00000 0.00000 0.00000 -0.00001 1.78652 A8 1.96497 0.00000 -0.00001 0.00000 0.00000 1.96496 A9 2.01074 0.00000 0.00000 0.00000 0.00001 2.01075 A10 2.12185 0.00000 0.00000 0.00001 0.00000 2.12185 A11 2.15056 0.00000 0.00000 -0.00001 -0.00001 2.15055 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14595 0.00000 -0.00001 -0.00001 -0.00002 2.14593 A14 2.20663 0.00000 0.00001 0.00001 0.00002 2.20665 A15 1.97776 0.00000 -0.00001 0.00001 -0.00001 1.97775 A16 1.89239 0.00000 0.00002 -0.00001 0.00000 1.89239 A17 1.85838 0.00000 -0.00002 0.00000 -0.00002 1.85837 A18 1.92542 0.00000 0.00001 -0.00001 0.00000 1.92542 A19 1.91177 0.00000 0.00000 0.00001 0.00001 1.91179 A20 1.89545 0.00000 0.00000 0.00000 0.00000 1.89546 A21 1.91637 0.00000 -0.00002 0.00001 0.00000 1.91637 A22 1.92323 0.00000 0.00001 -0.00001 0.00000 1.92323 A23 1.87040 0.00000 0.00000 0.00001 0.00000 1.87040 A24 1.90627 0.00000 0.00001 -0.00001 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92899 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95020 0.00000 0.00000 -0.00001 -0.00001 1.95020 A28 1.93442 0.00000 -0.00001 -0.00001 -0.00002 1.93440 A29 1.88100 0.00000 0.00000 -0.00001 0.00000 1.88099 A30 1.91041 0.00000 0.00001 0.00002 0.00003 1.91043 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00001 0.00000 1.88872 A33 1.92678 0.00000 0.00001 0.00001 0.00002 1.92680 A34 1.92360 0.00000 -0.00001 0.00000 -0.00001 1.92359 A35 1.93226 0.00000 -0.00001 -0.00001 -0.00002 1.93225 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00001 1.89633 A38 1.88833 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14067 0.00000 0.00000 -0.00001 0.00000 2.14067 A41 2.16194 0.00000 -0.00001 0.00001 0.00000 2.16194 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10342 0.00000 -0.00001 -0.00001 -0.00001 2.10341 A44 2.24815 0.00000 0.00001 0.00000 0.00001 2.24816 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20626 A48 2.11530 0.00000 0.00000 0.00001 0.00001 2.11531 A49 2.09642 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07147 0.00000 0.00000 -0.00001 -0.00001 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09822 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07438 0.00000 0.00000 -0.00001 -0.00001 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09190 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09297 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00001 2.11014 A64 2.08361 0.00000 0.00000 -0.00001 -0.00001 2.08360 A65 2.08940 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10483 0.00000 -0.00001 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00001 -0.00001 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09410 0.00000 0.00000 0.00000 0.00001 2.09410 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09860 0.00000 0.00000 0.00000 -0.00001 2.09859 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07501 0.00000 0.00000 0.00000 0.00001 2.07501 A74 2.14022 0.00000 0.00000 0.00000 -0.00001 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08195 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15202 A84 3.14137 0.00000 0.00001 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D2 3.11442 0.00000 0.00001 0.00002 0.00003 3.11445 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11482 0.00000 0.00000 -0.00002 -0.00002 -3.11484 D5 1.27529 0.00000 0.00008 0.00001 0.00009 1.27538 D6 -0.82515 0.00000 0.00007 0.00002 0.00009 -0.82506 D7 -2.92483 0.00000 0.00006 0.00002 0.00009 -2.92475 D8 0.00011 0.00000 0.00000 -0.00005 -0.00005 0.00006 D9 3.12533 0.00000 -0.00002 -0.00002 -0.00004 3.12529 D10 -0.00074 0.00000 0.00000 0.00006 0.00006 -0.00067 D11 -3.13161 0.00000 0.00000 0.00002 0.00002 -3.13158 D12 -3.12416 0.00000 0.00003 0.00003 0.00006 -3.12411 D13 0.02815 0.00000 0.00003 -0.00001 0.00002 0.02817 D14 -1.53679 0.00000 -0.00012 -0.00002 -0.00014 -1.53693 D15 2.60261 0.00000 -0.00013 -0.00001 -0.00015 2.60246 D16 0.56598 0.00000 -0.00013 -0.00001 -0.00014 0.56584 D17 1.58480 0.00000 -0.00015 0.00001 -0.00014 1.58466 D18 -0.55899 0.00000 -0.00016 0.00003 -0.00014 -0.55913 D19 -2.59562 0.00000 -0.00016 0.00003 -0.00014 -2.59575 D20 0.00056 0.00000 0.00000 0.00003 0.00002 0.00058 D21 3.13444 0.00000 0.00000 0.00002 0.00002 3.13447 D22 -0.00098 0.00000 0.00001 0.00001 0.00002 -0.00097 D23 -3.13473 0.00000 0.00000 0.00002 0.00001 -3.13471 D24 0.00099 0.00000 0.00000 -0.00004 -0.00005 0.00095 D25 3.13141 0.00000 -0.00001 0.00000 -0.00001 3.13140 D26 -0.00771 0.00000 0.00000 0.00001 0.00002 -0.00769 D27 -3.12073 0.00000 -0.00001 -0.00001 -0.00002 -3.12075 D28 0.01260 0.00000 0.00000 -0.00001 -0.00001 0.01259 D29 -3.14123 0.00000 0.00000 -0.00001 -0.00001 -3.14124 D30 0.94377 0.00000 -0.00001 -0.00001 -0.00002 0.94375 D31 3.05447 0.00000 -0.00001 -0.00002 -0.00003 3.05445 D32 -1.10962 0.00000 0.00000 -0.00002 -0.00002 -1.10965 D33 3.06919 0.00000 0.00001 -0.00002 -0.00002 3.06917 D34 -1.10330 0.00000 0.00001 -0.00003 -0.00002 -1.10332 D35 1.01579 0.00000 0.00002 -0.00004 -0.00002 1.01578 D36 -1.12845 0.00000 0.00001 -0.00002 0.00000 -1.12845 D37 0.98225 0.00000 0.00002 -0.00003 -0.00001 0.98224 D38 3.10134 0.00000 0.00003 -0.00003 0.00000 3.10134 D39 -1.06218 0.00000 -0.00001 0.00001 -0.00001 -1.06219 D40 1.07365 0.00000 -0.00001 0.00001 0.00001 1.07366 D41 3.13737 0.00000 -0.00001 0.00001 0.00000 3.13737 D42 3.11449 0.00000 -0.00001 0.00000 0.00000 3.11449 D43 -1.03286 0.00000 0.00000 0.00001 0.00001 -1.03285 D44 1.03086 0.00000 -0.00001 0.00001 0.00000 1.03086 D45 1.00183 0.00000 -0.00001 0.00001 -0.00001 1.00183 D46 3.13766 0.00000 0.00000 0.00001 0.00001 3.13767 D47 -1.08180 0.00000 -0.00001 0.00001 0.00000 -1.08180 D48 -0.00824 0.00000 0.00001 -0.00002 -0.00001 -0.00825 D49 -3.13794 0.00000 0.00001 -0.00001 0.00000 -3.13794 D50 2.07350 0.00000 -0.00002 0.00000 -0.00001 2.07349 D51 -1.05620 0.00000 -0.00001 0.00001 0.00000 -1.05620 D52 -2.10425 0.00000 0.00000 -0.00001 -0.00001 -2.10426 D53 1.04923 0.00000 0.00000 0.00000 0.00001 1.04924 D54 1.01116 0.00000 0.00000 -0.00001 -0.00001 1.01116 D55 3.10523 0.00000 0.00001 0.00000 0.00000 3.10523 D56 -1.08943 0.00000 0.00000 -0.00001 -0.00002 -1.08944 D57 -1.13836 0.00000 0.00000 0.00000 0.00000 -1.13835 D58 0.95571 0.00000 0.00001 0.00000 0.00001 0.95572 D59 3.04424 0.00000 0.00000 0.00000 -0.00001 3.04423 D60 3.08500 0.00000 0.00001 -0.00002 -0.00001 3.08499 D61 -1.10412 0.00000 0.00001 -0.00001 0.00000 -1.10412 D62 0.98441 0.00000 0.00000 -0.00002 -0.00002 0.98439 D63 2.35881 0.00000 -0.00008 -0.00013 -0.00021 2.35860 D64 -0.81392 0.00000 -0.00006 -0.00010 -0.00017 -0.81409 D65 -1.76554 0.00000 -0.00008 -0.00014 -0.00021 -1.76575 D66 1.34492 0.00000 -0.00006 -0.00011 -0.00017 1.34475 D67 0.29978 0.00000 -0.00008 -0.00012 -0.00020 0.29958 D68 -2.87295 0.00000 -0.00006 -0.00009 -0.00015 -2.87310 D69 -0.01157 0.00000 0.00000 0.00001 0.00001 -0.01157 D70 -3.13995 0.00000 0.00000 0.00001 0.00000 -3.13995 D71 3.10701 0.00000 0.00000 0.00003 0.00003 3.10704 D72 -0.02137 0.00000 0.00000 0.00002 0.00003 -0.02134 D73 2.88844 0.00000 0.00001 0.00018 0.00019 2.88863 D74 -0.25506 0.00000 0.00002 0.00017 0.00019 -0.25487 D75 -0.26705 0.00000 0.00001 0.00018 0.00020 -0.26685 D76 2.87264 0.00000 0.00002 0.00018 0.00020 2.87283 D77 3.13084 0.00000 0.00001 0.00001 0.00002 3.13085 D78 -0.02789 0.00000 0.00001 0.00002 0.00003 -0.02786 D79 -0.00888 0.00000 0.00000 0.00001 0.00002 -0.00886 D80 3.11558 0.00000 0.00001 0.00002 0.00003 3.11561 D81 -3.13382 0.00000 -0.00001 -0.00001 -0.00001 -3.13383 D82 -0.00092 0.00000 -0.00001 0.00000 -0.00001 -0.00093 D83 0.00592 0.00000 0.00000 -0.00001 -0.00001 0.00591 D84 3.13881 0.00000 0.00000 -0.00001 -0.00001 3.13880 D85 0.00585 0.00000 0.00000 -0.00001 -0.00001 0.00584 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11884 0.00000 0.00000 -0.00002 -0.00002 -3.11886 D88 0.01401 0.00000 0.00000 -0.00001 -0.00002 0.01399 D89 3.13875 0.00000 -0.00001 0.00000 -0.00001 3.13874 D90 0.00025 0.00000 0.00000 0.00000 -0.00001 0.00024 D91 0.00588 0.00000 -0.00001 -0.00001 -0.00001 0.00587 D92 -3.13262 0.00000 0.00000 -0.00001 -0.00001 -3.13264 D93 3.14153 0.00000 0.00001 0.00001 0.00001 3.14154 D94 0.00347 0.00000 0.00000 0.00000 0.00001 0.00348 D95 -0.00316 0.00000 0.00000 0.00001 0.00001 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13285 D99 3.13806 0.00000 0.00000 0.00000 0.00001 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00520 D101 -3.13029 0.00000 0.00001 0.00001 0.00002 -3.13028 D102 0.01201 0.00000 0.00002 0.00001 0.00003 0.01204 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14081 0.00000 0.00001 0.00000 0.00001 -3.14080 D105 -0.00844 0.00000 -0.00001 -0.00001 -0.00002 -0.00846 D106 3.13095 0.00000 0.00000 -0.00001 -0.00001 3.13094 D107 -3.13856 0.00000 -0.00001 0.00000 -0.00001 -3.13857 D108 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D109 3.14081 0.00000 0.00000 0.00000 -0.00001 3.14080 D110 -0.00091 0.00000 0.00000 0.00000 -0.00001 -0.00092 D111 -0.00150 0.00000 -0.00001 0.00000 -0.00002 -0.00152 D112 3.13996 0.00000 -0.00001 0.00000 -0.00002 3.13994 D113 -3.14087 0.00000 0.00000 0.00001 0.00001 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00085 0.00000 0.00000 0.00001 0.00001 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13853 0.00000 0.00001 0.00000 0.00001 3.13854 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D123 -0.00360 0.00000 0.00001 0.00000 0.00001 -0.00359 D124 3.14017 0.00000 0.00000 0.00000 -0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000831 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-1.550288D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977108 7.982151 6.709756 2 9 0 -1.990089 10.824648 2.785454 3 9 0 2.388356 9.336354 -0.083434 4 8 0 1.104704 8.427054 4.470763 5 7 0 1.120871 11.247548 5.075313 6 7 0 2.165630 10.973384 5.904794 7 7 0 2.660574 12.732279 4.557279 8 7 0 -0.490535 7.369539 6.505453 9 7 0 3.756813 4.161653 12.007706 10 6 0 3.056739 11.888668 5.552749 11 6 0 1.438786 12.295423 4.284513 12 6 0 -0.095025 10.449814 5.109881 13 6 0 -0.041601 9.199801 4.173316 14 6 0 -1.346416 8.339800 4.380663 15 6 0 -1.371867 7.107153 3.452825 16 6 0 -1.471215 7.890660 5.817879 17 6 0 -2.190322 7.270923 8.072193 18 6 0 -0.870230 7.017302 7.791491 19 6 0 2.973718 4.646881 11.295710 20 6 0 0.117821 6.414447 8.703662 21 6 0 -0.128085 6.321155 10.085734 22 6 0 0.800983 5.740889 10.937755 23 6 0 2.010337 5.243340 10.420307 24 6 0 2.271126 5.337025 9.042663 25 6 0 1.332292 5.916713 8.199064 26 6 0 0.080749 9.646615 2.713094 27 6 0 1.194220 9.282143 1.947485 28 6 0 1.298574 9.705603 0.628637 29 6 0 0.330710 10.490325 0.015417 30 6 0 -0.784692 10.861520 0.765544 31 6 0 -0.886425 10.438126 2.083540 32 1 0 4.022516 11.953882 6.035357 33 1 0 0.761156 12.702864 3.548095 34 1 0 0.928463 7.982568 5.324558 35 1 0 -2.204456 8.973629 4.145236 36 1 0 -2.740896 7.066567 8.978321 37 1 0 -1.045795 6.718708 10.504875 38 1 0 0.600897 5.677365 12.001501 39 1 0 3.202759 4.953772 8.641264 40 1 0 1.532204 5.980397 7.136275 41 1 0 1.970800 8.670187 2.386233 42 1 0 0.448031 10.800156 -1.016461 43 1 0 -1.573793 11.472523 0.342450 44 1 0 -0.935099 11.090069 4.839236 45 1 0 -0.223186 10.126138 6.142919 46 1 0 -0.492949 6.482277 3.625813 47 1 0 -2.267310 6.509891 3.642800 48 1 0 -1.382101 7.413081 2.404284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945113 0.000000 3 F 8.761821 5.442087 0.000000 4 O 4.676775 4.262213 4.818226 0.000000 5 N 5.488867 3.885919 5.645516 2.884602 0.000000 6 N 6.003598 5.198307 6.211951 3.108987 1.361883 7 N 7.679866 5.329829 5.756964 4.578556 2.200788 8 N 2.569062 5.293848 7.454516 2.793401 4.436315 9 N 9.381374 12.746462 13.222929 9.057198 10.257494 10 C 7.280581 5.853250 6.223151 4.118727 2.094413 11 C 6.632213 4.020887 5.360665 3.887233 1.350732 12 C 4.117689 3.022371 5.863232 2.437084 1.454640 13 C 4.066129 2.891866 4.903392 1.414082 2.521549 14 C 2.865615 3.022163 5.905065 2.454327 3.876215 15 C 3.734973 3.827186 5.622609 2.985254 5.097949 16 C 1.752578 4.251248 7.198042 2.955977 4.305695 17 C 1.726590 6.373277 9.578338 5.016387 5.979870 18 C 2.557346 6.388299 8.832373 4.112784 5.407133 19 C 8.219935 11.628784 12.321474 8.022644 9.257170 20 C 4.001493 7.675828 9.534460 4.789776 6.126165 21 C 4.719435 8.777390 10.901187 6.122293 7.136775 22 C 6.096983 10.004733 11.701014 7.009259 8.049463 23 C 6.792929 10.268660 11.279372 6.808324 8.087684 24 C 6.323220 9.350113 9.964639 5.640133 7.210912 25 C 5.005498 8.027030 9.022693 4.500426 6.182259 26 C 5.300400 2.383562 3.638939 2.371753 3.037256 27 C 6.462909 3.636115 2.356593 2.665731 3.694795 28 C 7.630974 4.088940 1.353149 4.053913 4.709788 29 C 7.876978 3.629185 2.361213 4.970539 5.176900 30 C 6.959247 2.352526 3.621482 4.819242 4.728033 31 C 5.639561 1.363876 4.078464 3.702409 3.692574 32 H 8.076151 6.927370 6.852848 4.837365 3.136899 33 H 6.801166 3.417406 5.212406 4.387698 2.140031 34 H 4.143943 4.800251 5.762846 0.978567 3.280128 35 H 2.856009 2.306779 6.253570 3.369755 4.134435 36 H 2.457738 7.282752 10.657230 6.079280 6.901255 37 H 4.441755 8.794310 11.434935 6.629751 7.394929 38 H 6.790929 10.869371 12.752602 8.032846 8.903336 39 H 7.147906 9.783831 9.797481 5.818815 7.527409 40 H 4.952053 7.402901 8.007473 3.643328 5.670947 41 H 6.606667 4.526557 2.591792 2.270353 3.820513 42 H 8.908825 4.516590 2.603482 6.014354 6.145127 43 H 7.395578 2.561506 4.521418 5.787244 5.450854 44 H 4.162668 2.324107 6.193024 3.374643 2.075462 45 H 3.535827 3.857775 6.797895 2.728787 2.050325 46 H 4.234546 4.669455 5.496015 2.654918 5.235768 47 H 3.475282 4.407836 6.599162 3.966297 5.998105 48 H 4.626551 3.486220 4.909589 3.388609 5.301170 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517046 6.517964 0.000000 9 N 9.283161 11.409042 7.655409 0.000000 10 C 1.325050 1.363667 5.823516 10.092737 0.000000 11 C 2.213911 1.325900 5.737525 11.453348 2.095626 12 C 2.452870 3.620545 3.404723 10.097406 3.492857 13 C 3.318957 4.464032 2.998377 10.059252 4.328112 14 C 4.646849 5.948196 2.487704 10.083236 5.775468 15 C 5.785652 7.008740 3.188123 10.400256 6.847271 16 C 4.768373 6.488611 1.306162 8.919178 6.046217 17 C 6.113931 8.106308 2.313801 7.779733 7.429860 18 C 5.331665 7.455713 1.386410 6.880460 6.645544 19 C 8.351025 10.529871 6.508493 1.164312 9.242942 20 C 5.728096 7.973273 2.472736 5.406852 6.966533 21 C 6.662178 8.913077 3.748185 4.842505 7.854187 22 C 7.387284 9.646144 4.895490 3.517914 8.478320 23 C 7.297080 9.533211 5.108930 2.596163 8.303521 24 C 6.451813 8.657952 4.265598 3.518557 7.464631 25 C 5.614984 7.840846 2.881271 4.843995 6.755809 26 C 4.036582 4.424686 4.460205 11.401231 4.684759 27 C 4.411828 4.567785 5.222215 11.575593 4.822954 28 C 5.495169 5.142961 6.572296 12.894244 5.666022 29 C 6.187490 5.575225 7.248056 13.985895 6.328400 30 C 5.926955 5.454067 6.725104 13.852787 6.223260 31 C 4.919707 4.895276 5.396876 12.627068 5.448672 32 H 2.103914 2.155343 6.450181 9.821323 1.081614 33 H 3.243097 2.151071 6.225517 12.389159 3.154561 34 H 3.288196 5.113578 1.945219 8.201428 4.454128 35 H 5.117881 6.161635 3.328852 10.977717 6.177275 36 H 6.984538 8.990093 3.357230 7.735369 8.282498 37 H 7.041041 9.234398 4.089899 5.644651 8.251232 38 H 8.225937 10.460904 5.853308 3.501032 9.284279 39 H 6.693253 8.802163 4.902861 3.502479 7.592960 40 H 5.181475 7.315213 2.533599 5.655755 6.303922 41 H 4.209862 4.657234 4.971703 10.774482 4.643782 42 H 7.133297 6.300399 8.320410 14.988218 7.151555 43 H 6.721018 6.105868 7.482682 14.762871 6.982995 44 H 3.280784 3.962980 4.100764 11.018346 4.132993 45 H 2.545775 4.197892 2.793160 9.263434 3.769976 46 H 5.694895 7.062213 3.013232 9.679975 6.748513 47 H 6.685083 7.989895 3.477169 10.572414 7.805424 48 H 6.125007 7.019436 4.197186 11.366878 7.046064 11 12 13 14 15 11 C 0.000000 12 C 2.537732 0.000000 13 C 3.433189 1.562863 0.000000 14 C 4.838755 2.559276 1.576431 0.000000 15 C 5.958995 3.943291 2.582226 1.543033 0.000000 16 C 5.497386 2.990723 2.542092 1.510924 2.493438 17 C 7.263784 4.823993 4.851682 3.934727 4.694172 18 C 6.744554 4.424263 4.305939 3.689106 4.368493 19 C 10.488713 9.019739 8.974950 8.950927 9.297736 20 C 7.473935 5.407841 5.320493 4.953716 5.501845 21 C 8.473555 6.465758 6.576531 6.173095 6.794135 22 C 9.361322 7.545920 7.644060 7.373000 7.912783 23 C 9.365176 7.729200 7.673912 7.571866 7.966110 24 C 8.470661 6.870666 6.631764 6.620991 6.902973 25 C 7.484851 5.668270 5.373350 5.256141 5.590743 26 C 3.365978 2.533893 1.531947 2.554476 3.017641 27 C 3.821174 3.609205 2.547226 3.641867 3.685300 28 C 4.482439 4.751581 3.823174 4.789477 4.675386 29 C 4.765647 5.112383 4.369461 5.147123 5.114723 30 C 4.402621 4.417964 3.863471 4.443387 4.654195 31 C 3.701410 3.128129 2.571836 3.145049 3.634003 32 H 3.139708 4.480276 5.250639 6.680197 7.698027 33 H 1.080510 2.872013 3.647845 4.916437 5.989228 34 H 4.465741 2.679723 1.935985 2.488700 3.092127 35 H 4.932233 2.749429 2.174829 1.092427 2.157862 36 H 8.175727 5.780295 5.909734 4.970328 5.692714 37 H 8.715836 6.628052 6.874072 6.342262 7.070263 38 H 10.200620 8.411599 8.608184 8.304081 8.889092 39 H 8.717381 7.317959 6.965429 7.093159 7.244595 40 H 6.929706 5.170090 4.649790 4.631051 4.824003 41 H 4.126602 3.853954 2.742976 3.884692 3.841108 42 H 5.596226 6.160334 5.452950 6.196962 6.076579 43 H 5.029180 5.095202 4.710457 5.115937 5.363922 44 H 2.719545 1.090367 2.194289 2.818413 4.239874 45 H 3.304788 1.090118 2.184126 2.749217 4.203611 46 H 6.161018 4.254662 2.808631 2.179127 1.092195 47 H 6.900675 4.732244 3.531408 2.177396 1.092992 48 H 5.943898 4.265977 2.849348 2.183152 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240331 1.373230 0.000000 19 C 7.764417 6.629024 5.716151 0.000000 20 C 3.609984 2.541619 1.473681 4.242540 0.000000 21 C 4.741512 3.034671 2.509771 3.726716 1.406875 22 C 5.999794 4.415920 3.784331 2.458813 2.431370 23 C 6.349162 5.222094 4.284306 1.431851 2.810690 24 C 5.561062 4.958457 3.775828 2.458893 2.431560 25 C 4.174466 3.776082 2.495699 3.727729 1.406165 26 C 3.889943 6.286623 5.797220 10.345429 6.806996 27 C 4.901094 7.280947 6.598778 10.584970 7.418103 28 C 6.155809 8.573599 7.952179 11.924061 8.799541 29 C 6.608612 9.035032 8.600667 12.975991 9.599151 30 C 5.901137 8.261677 8.009323 12.791864 9.143561 31 C 4.558163 6.898934 6.654547 11.545705 7.811819 32 H 6.836531 8.042274 7.168877 9.064412 7.283669 33 H 5.769983 7.660592 7.279659 11.393851 8.157079 34 H 2.451585 4.216961 3.201998 7.138945 3.812413 35 H 2.123252 4.280234 4.347706 9.831760 5.720283 36 H 3.504228 1.079796 2.215939 6.624348 2.944989 37 H 4.849988 2.744599 2.735404 4.590683 2.165859 38 H 6.886908 5.076395 4.656590 2.681476 3.413560 39 H 6.200230 5.897318 4.644299 2.681925 3.413840 40 H 3.795760 4.049518 2.697437 4.599688 2.155361 41 H 4.922532 7.183524 6.326159 9.827085 6.959296 42 H 7.671823 10.100497 9.676146 13.993979 10.668846 43 H 6.543744 8.819437 8.708168 13.683681 9.917437 44 H 3.388419 5.158825 5.030651 9.923688 6.156612 45 H 2.580812 3.967868 3.577892 8.172742 4.522205 46 H 2.783110 4.824244 4.216807 8.614742 5.114899 47 H 2.696527 4.494955 4.406919 9.460772 5.595559 48 H 3.447992 5.727008 5.425923 10.280198 6.552037 21 22 23 24 25 21 C 0.000000 22 C 1.387737 0.000000 23 C 2.417948 1.406359 0.000000 24 C 2.795125 2.432242 1.405236 0.000000 25 C 2.419876 2.795288 2.418077 1.388923 0.000000 26 C 8.090619 9.133372 9.083681 7.964532 6.750881 27 C 8.760539 9.670578 9.421608 8.189337 7.101227 28 C 10.145271 11.056422 10.784025 9.530277 8.465707 29 C 10.908884 11.919554 11.773433 10.574161 9.428317 30 C 10.388070 11.498222 11.514798 10.410033 9.175509 31 C 9.031037 10.164079 10.241031 9.188077 7.922469 32 H 8.084594 8.544769 8.264867 7.476233 6.954592 33 H 9.179198 10.152722 10.219210 9.312673 8.246791 34 H 5.152221 6.045607 5.885616 4.756674 3.562811 35 H 6.829089 8.100715 8.429475 7.565746 6.187636 36 H 2.934073 4.259309 5.289395 5.302436 4.303518 37 H 1.084398 2.134035 3.394673 3.879314 3.408117 38 H 2.148498 1.084262 2.162192 3.414706 3.879530 39 H 3.879530 3.414960 2.161183 1.084410 2.149754 40 H 3.401762 3.878570 3.399519 2.143421 1.083301 41 H 8.318989 9.114702 8.734482 7.450384 6.463614 42 H 11.985495 12.985532 12.810880 11.591180 10.466892 43 H 11.115675 12.278097 12.377879 11.319074 10.051802 44 H 7.135794 8.295761 8.602801 7.813207 6.572147 45 H 5.480212 6.577977 6.864866 6.129088 4.936244 46 H 6.472223 7.462467 7.346193 6.188213 4.956409 47 H 6.791414 7.951236 8.114001 7.150632 5.836826 48 H 7.859359 8.965612 8.970676 7.856472 6.571645 26 27 28 29 30 26 C 0.000000 27 C 1.399577 0.000000 28 C 2.414858 1.389089 0.000000 29 C 2.837567 2.436850 1.388736 0.000000 30 C 2.453148 2.794192 2.386396 1.394489 0.000000 31 C 1.399376 2.384091 2.725354 2.400266 1.388066 32 H 5.647871 5.643416 6.458114 7.211873 7.216192 33 H 3.240500 3.801425 4.218487 4.190516 3.677333 34 H 3.210516 3.628243 5.015726 5.901960 5.657550 35 H 2.779586 4.059099 5.017317 5.077680 4.123370 36 H 7.339714 8.356230 9.643602 10.074251 9.256247 37 H 8.399618 9.209658 10.581006 11.231589 10.587050 38 H 10.114346 10.697182 12.085342 12.919125 12.451588 39 H 8.180032 8.220445 9.508313 10.644591 10.622063 40 H 5.925572 6.159489 7.502073 8.514085 8.353417 41 H 2.152334 1.081697 2.147818 3.409335 3.875734 42 H 3.921114 3.412643 2.151236 1.083758 2.167698 43 H 3.419269 3.877602 3.384435 2.167671 1.083980 44 H 2.763329 4.020550 4.963385 5.023067 4.082870 45 H 3.476495 4.508107 5.735844 6.163255 5.456394 46 H 3.342935 3.674585 4.752099 5.456905 5.238704 47 H 4.027005 4.747806 5.658028 5.979253 5.423416 48 H 2.687744 3.215508 3.949000 4.255566 3.864467 31 32 33 34 35 31 C 0.000000 32 H 6.481672 0.000000 33 H 3.160456 4.169403 0.000000 34 H 4.452839 5.084264 5.046287 0.000000 35 H 2.851762 7.157489 4.801940 3.491158 0.000000 36 H 7.895852 8.848199 8.574355 5.258635 5.223348 37 H 9.207516 8.548182 9.352646 5.686011 6.846325 38 H 11.101483 9.311123 10.992879 7.071268 8.969741 39 H 9.476461 7.514273 9.589068 5.034538 8.100092 40 H 7.158997 6.564769 7.659054 2.766859 5.645208 41 H 3.373569 5.320554 4.367568 3.192654 4.540807 42 H 3.394384 7.989754 4.955151 6.955439 6.083995 43 H 2.138655 7.997472 4.152334 6.577421 4.593842 44 H 2.832183 5.172506 2.673094 3.655813 2.563635 45 H 4.125018 4.623657 3.787025 2.567276 3.040468 46 H 4.264055 7.492248 6.346221 2.675260 3.066902 47 H 4.446253 8.655823 6.894453 3.900007 2.515233 48 H 3.082121 7.938101 5.820967 3.767097 2.478405 36 37 38 39 40 36 H 0.000000 37 H 2.307540 0.000000 38 H 4.715621 2.456803 0.000000 39 H 6.317005 4.963694 4.310970 0.000000 40 H 4.778314 4.305653 4.962820 2.471782 0.000000 41 H 8.259982 8.878089 10.163020 7.379355 5.476333 42 H 11.135736 12.313851 13.990486 11.620688 9.532712 43 H 9.764878 11.231759 13.200250 11.583604 9.271823 44 H 6.048264 7.156851 9.107946 8.320543 6.121496 45 H 4.872304 5.595885 7.402275 6.688213 4.610349 46 H 5.834724 6.905290 8.485077 6.414775 4.083683 47 H 5.385346 6.973075 8.876237 7.571513 5.188549 48 H 6.721931 8.137249 9.952464 8.122134 5.739119 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959262 2.527151 0.000000 44 H 4.507472 6.023810 4.557991 0.000000 45 H 4.587598 7.222295 6.105925 1.770755 0.000000 46 H 3.520449 6.409386 6.070523 4.785357 4.436926 47 H 4.920103 6.891165 6.000082 4.917751 4.848327 48 H 3.580864 5.150064 4.557080 4.432725 4.762473 46 47 48 46 H 0.000000 47 H 1.774658 0.000000 48 H 1.774575 1.770104 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): 0.2268758 0.0712133 0.0648095 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 3103.0242054313 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000248 0.000051 -0.000014 Rot= 1.000000 -0.000001 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3696 3623. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 5.55D-15 for 3667 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000920 0.000002149 0.000001640 2 9 0.000000600 0.000002017 0.000000356 3 9 -0.000001829 -0.000000634 -0.000001127 4 8 -0.000002836 -0.000000314 0.000000580 5 7 -0.000002556 0.000004486 -0.000000218 6 7 0.000005835 -0.000002276 -0.000003562 7 7 0.000001011 0.000001616 -0.000000931 8 7 -0.000000879 -0.000000175 0.000002041 9 7 -0.000000715 -0.000003256 -0.000002721 10 6 0.000001028 -0.000006475 0.000003601 11 6 0.000006835 -0.000003615 -0.000001138 12 6 0.000000074 -0.000003204 0.000002394 13 6 0.000002610 0.000003635 -0.000002634 14 6 -0.000004177 -0.000002340 0.000002273 15 6 -0.000000132 0.000004066 0.000001940 16 6 0.000001934 0.000001625 -0.000000345 17 6 -0.000001391 0.000001850 0.000000284 18 6 0.000002210 0.000001265 -0.000002360 19 6 0.000001749 -0.000003706 -0.000000664 20 6 -0.000000049 -0.000000776 0.000000961 21 6 0.000000595 0.000000289 -0.000002881 22 6 0.000003089 -0.000002342 -0.000001145 23 6 -0.000002010 -0.000001280 -0.000000730 24 6 -0.000000704 -0.000002009 -0.000001140 25 6 -0.000002132 -0.000000973 -0.000000002 26 6 -0.000002092 0.000001192 0.000001687 27 6 -0.000000624 0.000000382 -0.000001607 28 6 -0.000001134 -0.000000958 0.000001702 29 6 -0.000001795 0.000001382 0.000000172 30 6 0.000000611 0.000001245 -0.000000160 31 6 -0.000000229 0.000000968 0.000003895 32 1 0.000003396 -0.000001840 -0.000001615 33 1 0.000000871 -0.000000377 0.000000015 34 1 0.000000963 -0.000000672 -0.000000728 35 1 -0.000000664 0.000003013 0.000000888 36 1 0.000000381 0.000001764 0.000001727 37 1 0.000000453 0.000000575 0.000000512 38 1 0.000001173 -0.000001353 -0.000000356 39 1 -0.000001101 -0.000002716 -0.000001593 40 1 -0.000001521 -0.000000548 -0.000001875 41 1 -0.000001041 -0.000001032 -0.000000946 42 1 -0.000001484 0.000001080 -0.000000101 43 1 -0.000000598 0.000002432 0.000001080 44 1 0.000001389 0.000001385 -0.000000124 45 1 0.000002295 0.000000798 0.000001525 46 1 -0.000002376 0.000000413 -0.000000086 47 1 -0.000003443 0.000001096 0.000001082 48 1 -0.000002507 0.000002148 0.000000435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006835 RMS 0.000002011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000002748 RMS 0.000000744 Search for a local minimum. Step number 20 out of a maximum of 270 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= -1.53D-09 DEPred=-1.55D-09 R= 9.84D-01 Trust test= 9.84D-01 RLast= 7.36D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00065 0.00222 0.00234 0.00363 0.00429 Eigenvalues --- 0.00796 0.00909 0.01248 0.01536 0.01581 Eigenvalues --- 0.01739 0.01814 0.01931 0.01997 0.02020 Eigenvalues --- 0.02082 0.02091 0.02117 0.02128 0.02129 Eigenvalues --- 0.02134 0.02163 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02237 0.02312 Eigenvalues --- 0.02422 0.02438 0.03037 0.03627 0.04363 Eigenvalues --- 0.04616 0.04794 0.05122 0.05447 0.05538 Eigenvalues --- 0.05568 0.05933 0.06608 0.06693 0.06835 Eigenvalues --- 0.07366 0.08387 0.08480 0.09752 0.12445 Eigenvalues --- 0.14665 0.15758 0.15927 0.15964 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16038 0.16107 0.16269 0.17108 0.18173 Eigenvalues --- 0.18990 0.19203 0.20304 0.21991 0.22014 Eigenvalues --- 0.22219 0.22848 0.23036 0.23367 0.23660 Eigenvalues --- 0.23930 0.24233 0.24657 0.24839 0.24983 Eigenvalues --- 0.24997 0.25157 0.25300 0.25781 0.26310 Eigenvalues --- 0.26994 0.28210 0.28705 0.29377 0.29781 Eigenvalues --- 0.31637 0.32097 0.33905 0.34384 0.34482 Eigenvalues --- 0.34587 0.34837 0.34949 0.35216 0.35354 Eigenvalues --- 0.35387 0.35406 0.35467 0.35476 0.35510 Eigenvalues --- 0.35714 0.35869 0.35949 0.36221 0.37176 Eigenvalues --- 0.37379 0.38386 0.40848 0.41278 0.41881 Eigenvalues --- 0.42425 0.43340 0.44797 0.45186 0.45794 Eigenvalues --- 0.46002 0.46193 0.46453 0.46978 0.47231 Eigenvalues --- 0.47433 0.48467 0.49526 0.49755 0.50953 Eigenvalues --- 0.51411 0.51863 0.53098 0.54328 0.58896 Eigenvalues --- 0.63189 0.63545 1.26258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-3.20617059D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85471 0.42130 -0.38951 -0.08760 0.20111 Iteration 1 RMS(Cart)= 0.00005068 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67223 0.00000 0.00000 0.00000 0.00000 2.67223 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74887 0.00000 0.00000 0.00000 0.00000 2.74887 R10 2.50398 0.00000 0.00000 0.00000 -0.00001 2.50398 R11 2.57696 0.00000 0.00000 0.00000 0.00001 2.57696 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 -0.00001 0.00000 2.95338 R19 2.06049 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06002 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97902 0.00000 0.00001 0.00000 0.00001 2.97904 R22 2.89496 0.00000 0.00000 -0.00001 -0.00001 2.89495 R23 2.91591 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85523 0.00000 0.00000 0.00000 -0.00001 2.85523 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65861 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65727 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62244 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64444 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62500 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86058 0.00000 0.00001 0.00001 0.00002 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11339 0.00000 -0.00001 -0.00001 -0.00001 2.11338 A5 2.26022 0.00000 0.00001 0.00000 0.00001 2.26023 A6 1.78752 0.00000 0.00000 -0.00001 0.00000 1.78752 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78651 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00001 0.00000 2.01075 A10 2.12185 0.00000 0.00000 0.00000 0.00001 2.12186 A11 2.15055 0.00000 0.00000 -0.00001 -0.00001 2.15054 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93055 A13 2.14593 0.00000 -0.00001 0.00000 -0.00001 2.14592 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20666 A15 1.97775 0.00000 0.00000 0.00000 -0.00001 1.97774 A16 1.89239 0.00000 0.00000 -0.00001 0.00000 1.89239 A17 1.85837 0.00000 -0.00001 0.00000 -0.00001 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91179 0.00000 0.00000 0.00001 0.00001 1.91180 A20 1.89546 0.00000 0.00000 0.00000 0.00001 1.89546 A21 1.91637 0.00000 0.00000 0.00001 0.00000 1.91637 A22 1.92323 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00001 0.00000 0.00001 1.92900 A27 1.95020 0.00000 0.00000 -0.00001 -0.00001 1.95019 A28 1.93440 0.00000 -0.00001 -0.00001 -0.00001 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91043 0.00000 0.00001 0.00001 0.00001 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 -0.00001 0.00001 0.00000 1.88872 A33 1.92680 0.00000 0.00001 0.00000 0.00001 1.92681 A34 1.92359 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93225 0.00000 0.00000 0.00000 -0.00001 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89634 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14067 0.00000 -0.00001 0.00000 -0.00001 2.14066 A41 2.16194 0.00000 0.00000 0.00000 0.00001 2.16195 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A44 2.24816 0.00000 0.00000 0.00000 0.00000 2.24816 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20626 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09297 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 -0.00001 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00001 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09410 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05052 A83 2.15202 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11445 0.00000 -0.00001 0.00004 0.00002 3.11447 D3 0.00596 0.00000 0.00001 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00001 -0.00002 0.00000 -3.11485 D5 1.27538 0.00000 -0.00001 0.00001 -0.00001 1.27537 D6 -0.82506 0.00000 -0.00002 0.00001 0.00000 -0.82506 D7 -2.92475 0.00000 -0.00002 0.00001 -0.00001 -2.92476 D8 0.00006 0.00000 0.00002 0.00003 0.00005 0.00011 D9 3.12529 0.00000 0.00000 0.00002 0.00002 3.12531 D10 -0.00067 0.00000 -0.00002 -0.00003 -0.00006 -0.00073 D11 -3.13158 0.00000 0.00000 -0.00001 -0.00002 -3.13160 D12 -3.12411 0.00000 -0.00001 -0.00002 -0.00003 -3.12413 D13 0.02817 0.00000 0.00002 0.00000 0.00002 0.02818 D14 -1.53693 0.00000 0.00000 0.00003 0.00002 -1.53691 D15 2.60246 0.00000 0.00000 0.00004 0.00004 2.60250 D16 0.56584 0.00000 -0.00001 0.00004 0.00003 0.56587 D17 1.58466 0.00000 -0.00002 0.00001 -0.00001 1.58465 D18 -0.55913 0.00000 -0.00002 0.00002 0.00000 -0.55913 D19 -2.59575 0.00000 -0.00003 0.00002 0.00000 -2.59576 D20 0.00058 0.00000 0.00000 -0.00002 -0.00002 0.00055 D21 3.13447 0.00000 -0.00001 -0.00001 -0.00002 3.13445 D22 -0.00097 0.00000 -0.00001 0.00000 -0.00001 -0.00098 D23 -3.13471 0.00000 -0.00001 -0.00001 -0.00002 -3.13473 D24 0.00095 0.00000 0.00002 0.00002 0.00004 0.00099 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13139 D26 -0.00769 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12075 0.00000 0.00001 -0.00003 -0.00003 -3.12078 D28 0.01259 0.00000 0.00001 -0.00001 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94375 0.00000 -0.00003 0.00006 0.00003 0.94378 D31 3.05445 0.00000 -0.00003 0.00005 0.00002 3.05447 D32 -1.10965 0.00000 -0.00002 0.00005 0.00003 -1.10962 D33 3.06917 0.00000 -0.00003 0.00004 0.00002 3.06919 D34 -1.10332 0.00000 -0.00003 0.00004 0.00001 -1.10331 D35 1.01578 0.00000 -0.00002 0.00004 0.00002 1.01579 D36 -1.12845 0.00000 -0.00002 0.00005 0.00003 -1.12842 D37 0.98224 0.00000 -0.00002 0.00005 0.00003 0.98227 D38 3.10134 0.00000 -0.00002 0.00005 0.00003 3.10137 D39 -1.06219 0.00000 0.00000 0.00001 0.00000 -1.06218 D40 1.07366 0.00000 0.00000 0.00001 0.00001 1.07367 D41 3.13737 0.00000 -0.00001 0.00001 0.00000 3.13737 D42 3.11449 0.00000 0.00000 0.00001 0.00000 3.11449 D43 -1.03285 0.00000 0.00000 0.00000 0.00001 -1.03284 D44 1.03086 0.00000 0.00000 0.00001 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00001 0.00000 1.00183 D46 3.13767 0.00000 0.00000 0.00000 0.00001 3.13768 D47 -1.08180 0.00000 0.00000 0.00001 0.00000 -1.08180 D48 -0.00825 0.00000 0.00000 -0.00002 -0.00002 -0.00827 D49 -3.13794 0.00000 0.00000 -0.00001 -0.00001 -3.13795 D50 2.07349 0.00000 -0.00001 -0.00001 -0.00002 2.07347 D51 -1.05620 0.00000 0.00000 -0.00001 -0.00001 -1.05621 D52 -2.10426 0.00000 -0.00001 -0.00001 -0.00002 -2.10428 D53 1.04924 0.00000 0.00000 -0.00001 -0.00001 1.04923 D54 1.01116 0.00000 -0.00001 -0.00001 -0.00002 1.01114 D55 3.10523 0.00000 -0.00001 -0.00001 -0.00001 3.10522 D56 -1.08944 0.00000 -0.00001 -0.00001 -0.00002 -1.08946 D57 -1.13835 0.00000 -0.00001 0.00000 -0.00001 -1.13836 D58 0.95572 0.00000 -0.00001 0.00000 0.00000 0.95572 D59 3.04423 0.00000 -0.00001 0.00000 -0.00001 3.04422 D60 3.08499 0.00000 -0.00001 -0.00001 -0.00002 3.08497 D61 -1.10412 0.00000 0.00000 -0.00001 -0.00002 -1.10414 D62 0.98439 0.00000 -0.00001 -0.00001 -0.00002 0.98437 D63 2.35860 0.00000 0.00002 -0.00006 -0.00005 2.35855 D64 -0.81409 0.00000 0.00000 -0.00002 -0.00002 -0.81411 D65 -1.76575 0.00000 0.00002 -0.00007 -0.00005 -1.76581 D66 1.34475 0.00000 0.00001 -0.00003 -0.00002 1.34472 D67 0.29958 0.00000 0.00002 -0.00006 -0.00004 0.29954 D68 -2.87310 0.00000 0.00001 -0.00002 -0.00001 -2.87311 D69 -0.01157 0.00000 -0.00001 0.00001 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 -0.00002 0.00002 0.00000 3.10704 D72 -0.02134 0.00000 -0.00001 0.00002 0.00000 -0.02134 D73 2.88863 0.00000 -0.00014 0.00010 -0.00003 2.88860 D74 -0.25487 0.00000 -0.00013 0.00011 -0.00003 -0.25490 D75 -0.26685 0.00000 -0.00014 0.00011 -0.00003 -0.26689 D76 2.87283 0.00000 -0.00014 0.00011 -0.00003 2.87280 D77 3.13085 0.00000 0.00000 0.00001 0.00000 3.13086 D78 -0.02786 0.00000 -0.00001 0.00001 0.00000 -0.02786 D79 -0.00886 0.00000 -0.00001 0.00000 0.00000 -0.00886 D80 3.11561 0.00000 -0.00001 0.00001 0.00000 3.11561 D81 -3.13383 0.00000 0.00000 -0.00001 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13880 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00584 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11886 0.00000 0.00001 -0.00001 0.00000 -3.11885 D88 0.01399 0.00000 0.00001 -0.00001 0.00000 0.01399 D89 3.13874 0.00000 0.00000 0.00000 -0.00001 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00586 D92 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00001 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13285 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13807 D100 0.00520 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13028 0.00000 0.00000 0.00000 0.00001 -3.13027 D102 0.01204 0.00000 0.00001 0.00000 0.00001 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14080 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00846 0.00000 -0.00001 0.00000 -0.00001 -0.00847 D106 3.13094 0.00000 0.00000 0.00000 -0.00001 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 -0.00001 -0.00152 D112 3.13994 0.00000 -0.00001 0.00000 -0.00001 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00001 0.00000 0.00000 3.13854 D122 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000249 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-5.716865D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977092 7.982186 6.709764 2 9 0 -1.990110 10.824613 2.785438 3 9 0 2.388414 9.336428 -0.083388 4 8 0 1.104694 8.427034 4.470755 5 7 0 1.120842 11.247536 5.075305 6 7 0 2.165624 10.973348 5.904750 7 7 0 2.660520 12.732299 4.557286 8 7 0 -0.490538 7.369503 6.505440 9 7 0 3.756820 4.161653 12.007702 10 6 0 3.056709 11.888662 5.552730 11 6 0 1.438746 12.295415 4.284507 12 6 0 -0.095042 10.449782 5.109893 13 6 0 -0.041610 9.199782 4.173314 14 6 0 -1.346427 8.339771 4.380653 15 6 0 -1.371863 7.107135 3.452807 16 6 0 -1.471215 7.890635 5.817868 17 6 0 -2.190309 7.270967 8.072205 18 6 0 -0.870225 7.017307 7.791489 19 6 0 2.973722 4.646879 11.295707 20 6 0 0.117821 6.414448 8.703662 21 6 0 -0.128048 6.321228 10.085744 22 6 0 0.801021 5.740957 10.937764 23 6 0 2.010338 5.243336 10.420304 24 6 0 2.271091 5.336949 9.042649 25 6 0 1.332256 5.916641 8.199051 26 6 0 0.080748 9.646614 2.713101 27 6 0 1.194239 9.282169 1.947505 28 6 0 1.298614 9.705649 0.628667 29 6 0 0.330747 10.490366 0.015441 30 6 0 -0.784673 10.861533 0.765552 31 6 0 -0.886425 10.438120 2.083543 32 1 0 4.022492 11.953884 6.035325 33 1 0 0.761094 12.702857 3.548108 34 1 0 0.928468 7.982536 5.324544 35 1 0 -2.204468 8.973598 4.145228 36 1 0 -2.740875 7.066648 8.978345 37 1 0 -1.045730 6.718840 10.504893 38 1 0 0.600964 5.677489 12.001519 39 1 0 3.202696 4.953640 8.641241 40 1 0 1.532135 5.980277 7.136252 41 1 0 1.970819 8.670214 2.386256 42 1 0 0.448082 10.800213 -1.016431 43 1 0 -1.573775 11.472529 0.342451 44 1 0 -0.935128 11.090027 4.839259 45 1 0 -0.223176 10.126106 6.142934 46 1 0 -0.492936 6.482268 3.625775 47 1 0 -2.267298 6.509857 3.642781 48 1 0 -1.382114 7.413081 2.404272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945085 0.000000 3 F 8.761823 5.442089 0.000000 4 O 4.676754 4.262217 4.818211 0.000000 5 N 5.488810 3.885921 5.645457 2.884610 0.000000 6 N 6.003552 5.198304 6.211839 3.108960 1.361884 7 N 7.679805 5.329828 5.756895 4.578580 2.200789 8 N 2.569062 5.293857 7.454517 2.793399 4.436324 9 N 9.381375 12.746466 13.222908 9.057197 10.257497 10 C 7.280525 5.853246 6.223049 4.118726 2.094411 11 C 6.632153 4.020886 5.360595 3.887243 1.350732 12 C 4.117625 3.022395 5.863214 2.437083 1.454641 13 C 4.066100 2.891873 4.903387 1.414081 2.521543 14 C 2.865605 3.022165 5.905085 2.454328 3.876217 15 C 3.735002 3.827173 5.622642 2.985244 5.097940 16 C 1.752577 4.251249 7.198047 2.955968 4.305687 17 C 1.726588 6.373256 9.578336 5.016370 5.979818 18 C 2.557344 6.388292 8.832368 4.112773 5.407110 19 C 8.219935 11.628788 12.321455 8.022643 9.257172 20 C 4.001490 7.675827 9.534454 4.789773 6.126154 21 C 4.719436 8.777370 10.901158 6.122268 7.136717 22 C 6.096985 10.004719 11.700984 7.009239 8.049417 23 C 6.792928 10.268663 11.279357 6.808323 8.087684 24 C 6.323215 9.350133 9.964644 5.640152 7.210958 25 C 5.005490 8.027050 9.022706 4.500450 6.182308 26 C 5.300379 2.383562 3.638941 2.371748 3.037228 27 C 6.462899 3.636116 2.356592 2.665720 3.694751 28 C 7.630971 4.088942 1.353149 4.053900 4.709736 29 C 7.876975 3.629185 2.361214 4.970529 5.176851 30 C 6.959238 2.352526 3.621482 4.819234 4.727997 31 C 5.639541 1.363875 4.078466 3.702405 3.692549 32 H 8.076102 6.927366 6.852732 4.837365 3.136899 33 H 6.801091 3.417395 5.212367 4.387710 2.140025 34 H 4.143939 4.800267 5.762829 0.978565 3.280145 35 H 2.855992 2.306781 6.253592 3.369756 4.134432 36 H 2.457737 7.282723 10.657228 6.079261 6.901189 37 H 4.441757 8.794272 11.434894 6.629711 7.394832 38 H 6.790934 10.869347 12.752560 8.032817 8.903265 39 H 7.147900 9.783864 9.797501 5.818851 7.527492 40 H 4.952036 7.402932 8.007507 3.643378 5.671039 41 H 6.606658 4.526560 2.591788 2.270341 3.820476 42 H 8.908826 4.516590 2.603484 6.014344 6.145076 43 H 7.395570 2.561506 4.521417 5.787238 5.450825 44 H 4.162582 2.324137 6.193020 3.374641 2.075462 45 H 3.535780 3.857817 6.797873 2.728785 2.050322 46 H 4.234592 4.669439 5.496026 2.654906 5.235761 47 H 3.475334 4.407833 6.599204 3.966287 5.998101 48 H 4.626564 3.486187 4.909644 3.388608 5.301156 6 7 8 9 10 6 N 0.000000 7 N 2.270351 0.000000 8 N 4.517048 6.517979 0.000000 9 N 9.283162 11.409055 7.655406 0.000000 10 C 1.325047 1.363671 5.823523 10.092744 0.000000 11 C 2.213912 1.325899 5.737534 11.453353 2.095625 12 C 2.452862 3.620549 3.404716 10.097385 3.492852 13 C 3.318929 4.464036 2.998378 10.059247 4.328099 14 C 4.646838 5.948204 2.487707 10.083237 5.775465 15 C 5.785624 7.008741 3.188125 10.400264 6.847256 16 C 4.768361 6.488606 1.306163 8.919176 6.046206 17 C 6.113888 8.106253 2.313802 7.779737 7.429808 18 C 5.331643 7.455693 1.386407 6.880462 6.645521 19 C 8.351026 10.529882 6.508489 1.164313 9.242948 20 C 5.728086 7.973268 2.472734 5.406854 6.966524 21 C 6.662121 8.913013 3.748180 4.842509 7.854121 22 C 7.387238 9.646092 4.895486 3.517914 8.478266 23 C 7.297080 9.533220 5.108926 2.596164 8.303525 24 C 6.451862 8.658021 4.265594 3.518559 7.464694 25 C 5.615034 7.840914 2.881268 4.843998 6.755871 26 C 4.036528 4.424669 4.460206 11.401224 4.684722 27 C 4.411741 4.567749 5.222216 11.575581 4.822887 28 C 5.495073 5.142903 6.572299 12.894228 5.665937 29 C 6.187408 5.575165 7.248061 13.985882 6.328323 30 C 5.926898 5.454023 6.725110 13.852779 6.223205 31 C 4.919664 4.895251 5.396880 12.627062 5.448636 32 H 2.103915 2.155342 6.450193 9.821340 1.081614 33 H 3.243096 2.151075 6.225517 12.389159 3.154563 34 H 3.288183 5.113603 1.945226 8.201422 4.454132 35 H 5.117873 6.161634 3.328855 10.977717 6.177268 36 H 6.984485 8.990019 3.357231 7.735376 8.282430 37 H 7.040948 9.234284 4.089893 5.644655 8.251120 38 H 8.225865 10.460818 5.853304 3.501032 9.284192 39 H 6.693338 8.802282 4.902858 3.502479 7.593071 40 H 5.181570 7.315335 2.533591 5.655761 6.304037 41 H 4.209772 4.657209 4.971701 10.774467 4.643719 42 H 7.133210 6.300330 8.320417 14.988205 7.151471 43 H 6.720972 6.105826 7.482690 14.762866 6.982948 44 H 3.280785 3.962985 4.100747 11.018318 4.132992 45 H 2.545765 4.197883 2.793162 9.263400 3.769959 46 H 5.694863 7.062215 3.013248 9.679999 6.748498 47 H 6.685062 7.989899 3.477166 10.572415 7.805414 48 H 6.124973 7.019433 4.197188 11.366895 7.046046 11 12 13 14 15 11 C 0.000000 12 C 2.537741 0.000000 13 C 3.433186 1.562861 0.000000 14 C 4.838756 2.559278 1.576438 0.000000 15 C 5.958985 3.943285 2.582222 1.543028 0.000000 16 C 5.497378 2.990705 2.542085 1.510921 2.493443 17 C 7.263730 4.823930 4.851657 3.934721 4.694202 18 C 6.744531 4.424223 4.305925 3.689102 4.368509 19 C 10.488717 9.019717 8.974945 8.950927 9.297744 20 C 7.473925 5.407811 5.320485 4.953716 5.501859 21 C 8.473495 6.465690 6.576501 6.173088 6.794157 22 C 9.361274 7.545863 7.644036 7.372996 7.912803 23 C 9.365177 7.729177 7.673907 7.571866 7.966119 24 C 8.470712 6.870678 6.631778 6.620995 6.902970 25 C 7.484903 5.668285 5.373368 5.256145 5.590740 26 C 3.365951 2.533888 1.531944 2.554485 3.017647 27 C 3.821127 3.609191 2.547221 3.641883 3.685320 28 C 4.482376 4.751568 3.823170 4.789495 4.675413 29 C 4.765584 5.112376 4.369458 5.147140 5.114745 30 C 4.402573 4.417966 3.863470 4.443400 4.654206 31 C 3.701379 3.128133 2.571835 3.145057 3.634005 32 H 3.139705 4.480271 5.250627 6.680198 7.698015 33 H 1.080511 2.872018 3.647842 4.916431 5.989214 34 H 4.465757 2.679730 1.935993 2.488713 3.092127 35 H 4.932229 2.749432 2.174834 1.092427 2.157861 36 H 8.175657 5.780221 5.909705 4.970322 5.692750 37 H 8.715734 6.627954 6.874025 6.342251 7.070294 38 H 10.200544 8.411523 8.608149 8.304075 8.889117 39 H 8.717472 7.317997 6.965459 7.093166 7.244583 40 H 6.929802 5.170137 4.649827 4.631054 4.823980 41 H 4.126566 3.853939 2.742971 3.884706 3.841129 42 H 5.596159 6.160327 5.452947 6.196980 6.076604 43 H 5.029138 5.095210 4.710458 5.115949 5.363930 44 H 2.719557 1.090367 2.194284 2.818403 4.239860 45 H 3.304790 1.090119 2.184134 2.749239 4.203623 46 H 6.161007 4.254655 2.808625 2.179129 1.092195 47 H 6.900671 4.732243 3.531408 2.177393 1.092993 48 H 5.943882 4.265969 2.849344 2.183143 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446041 0.000000 18 C 2.240328 1.373232 0.000000 19 C 7.764415 6.629029 5.716153 0.000000 20 C 3.609982 2.541619 1.473681 4.242542 0.000000 21 C 4.741508 3.034677 2.509773 3.726719 1.406873 22 C 5.999792 4.415927 3.784334 2.458813 2.431371 23 C 6.349159 5.222096 4.284307 1.431852 2.810691 24 C 5.561059 4.958454 3.775827 2.458894 2.431560 25 C 4.174462 3.776076 2.495695 3.727731 1.406163 26 C 3.889939 6.286603 5.797208 10.345422 6.806988 27 C 4.901094 7.280937 6.598769 10.584958 7.418097 28 C 6.155813 8.573594 7.952173 11.924046 8.799536 29 C 6.608618 9.035026 8.600662 12.975980 9.599148 30 C 5.901141 8.261667 8.009318 12.791857 9.143558 31 C 4.558162 6.898915 6.654537 11.545699 7.811813 32 H 6.836526 8.042230 7.168861 9.064427 7.283668 33 H 5.769965 7.660526 7.279626 11.393848 8.157060 34 H 2.451590 4.216958 3.201996 7.138939 3.812412 35 H 2.123251 4.280221 4.347700 9.831760 5.720280 36 H 3.504227 1.079797 2.215941 6.624354 2.944989 37 H 4.849984 2.744609 2.735406 4.590687 2.165857 38 H 6.886906 5.076405 4.656593 2.681475 3.413560 39 H 6.200227 5.897314 4.644296 2.681925 3.413841 40 H 3.795750 4.049503 2.697425 4.599694 2.155357 41 H 4.922531 7.183515 6.326150 9.827072 6.959289 42 H 7.671831 10.100494 9.676144 13.993968 10.668844 43 H 6.543751 8.819429 8.708165 13.683678 9.917436 44 H 3.388389 5.158744 5.030599 9.923658 6.156571 45 H 2.580814 3.967810 3.577853 8.172708 4.522169 46 H 2.783128 4.824298 4.216845 8.614768 5.114935 47 H 2.696535 4.494998 4.406937 9.460774 5.595571 48 H 3.447990 5.727027 5.425935 10.280214 6.552053 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406357 0.000000 24 C 2.795124 2.432240 1.405237 0.000000 25 C 2.419873 2.795286 2.418077 1.388924 0.000000 26 C 8.090590 9.133347 9.083675 7.964545 6.750898 27 C 8.760510 9.670551 9.421598 8.189349 7.101244 28 C 10.145244 11.056395 10.784014 9.530285 8.465721 29 C 10.908859 11.919530 11.773425 10.574172 9.428333 30 C 10.388046 11.498201 11.514793 10.410045 9.175525 31 C 9.031010 10.164056 10.241025 9.188090 7.922484 32 H 8.084534 8.544720 8.264881 7.476311 6.954666 33 H 9.179131 10.152668 10.219204 9.312715 8.246831 34 H 5.152202 6.045590 5.885612 4.756687 3.562830 35 H 6.829078 8.100708 8.429474 7.565750 6.187640 36 H 2.934083 4.259320 5.289398 5.302433 4.303511 37 H 1.084399 2.134038 3.394675 3.879314 3.408114 38 H 2.148500 1.084262 2.162189 3.414704 3.879528 39 H 3.879529 3.414957 2.161182 1.084409 2.149756 40 H 3.401758 3.878569 3.399523 2.143425 1.083302 41 H 8.318960 9.114673 8.734471 7.450395 6.463631 42 H 11.985472 12.985509 12.810872 11.591191 10.466908 43 H 11.115655 12.278079 12.377877 11.319089 10.051820 44 H 7.135715 8.295694 8.602769 7.813209 6.572151 45 H 5.480137 6.577911 6.864832 6.129089 4.936252 46 H 6.472269 7.462510 7.346221 6.188224 4.956422 47 H 6.791446 7.951262 8.114004 7.150612 5.836805 48 H 7.859379 8.965633 8.970691 7.856480 6.571652 26 27 28 29 30 26 C 0.000000 27 C 1.399578 0.000000 28 C 2.414860 1.389087 0.000000 29 C 2.837568 2.436848 1.388737 0.000000 30 C 2.453147 2.794189 2.386397 1.394488 0.000000 31 C 1.399374 2.384091 2.725357 2.400268 1.388068 32 H 5.647833 5.643345 6.458020 7.211787 7.216133 33 H 3.240483 3.801400 4.218449 4.190472 3.677293 34 H 3.210517 3.628233 5.015714 5.901954 5.657551 35 H 2.779595 4.059115 5.017339 5.077701 4.123388 36 H 7.339691 8.356217 9.643595 10.074243 9.256233 37 H 8.399573 9.209615 10.580965 11.231550 10.587012 38 H 10.114310 10.697143 12.085303 12.919089 12.451556 39 H 8.180061 8.220472 9.508336 10.644616 10.622089 40 H 5.925607 6.159526 7.502107 8.514117 8.353447 41 H 2.152337 1.081697 2.147814 3.409333 3.875732 42 H 3.921115 3.412643 2.151238 1.083759 2.167697 43 H 3.419268 3.877599 3.384435 2.167669 1.083980 44 H 2.763330 4.020546 4.963385 5.023072 4.082883 45 H 3.476497 4.508094 5.735832 6.163253 5.456405 46 H 3.342928 3.674588 4.752104 5.456905 5.238697 47 H 4.027016 4.747832 5.658064 5.979288 5.423440 48 H 2.687752 3.215544 3.949043 4.255595 3.864474 31 32 33 34 35 31 C 0.000000 32 H 6.481634 0.000000 33 H 3.160428 4.169403 0.000000 34 H 4.452843 5.084269 5.046302 0.000000 35 H 2.851773 7.157486 4.801925 3.491172 0.000000 36 H 7.895828 8.848139 8.574271 5.258630 5.223333 37 H 9.207473 8.548075 9.352536 5.685982 6.846309 38 H 11.101449 9.311039 10.992797 7.071244 8.969732 39 H 9.476488 7.514404 9.589149 5.034561 8.100100 40 H 7.159027 6.564899 7.659136 2.766902 5.645211 41 H 3.373569 5.320484 4.367555 3.192638 4.540821 42 H 3.394387 7.989658 4.955103 6.955433 6.084018 43 H 2.138657 7.997420 4.152296 6.577425 4.593859 44 H 2.832194 5.172506 2.673099 3.655816 2.563626 45 H 4.125034 4.623640 3.787024 2.567281 3.040497 46 H 4.264044 7.492236 6.346207 2.675259 3.066904 47 H 4.446266 8.655816 6.894444 3.900004 2.515238 48 H 3.082115 7.938086 5.820948 3.767102 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307560 0.000000 38 H 4.715637 2.456807 0.000000 39 H 6.316999 4.963693 4.310967 0.000000 40 H 4.778297 4.305648 4.962819 2.471790 0.000000 41 H 8.259971 8.878046 10.162981 7.379382 5.476374 42 H 11.135732 12.313813 13.990450 11.620712 9.532744 43 H 9.764864 11.231724 13.200221 11.583631 9.271853 44 H 6.048169 7.156740 9.107860 8.320571 6.121529 45 H 4.872233 5.595779 7.402190 6.688239 4.610390 46 H 5.834787 6.905346 8.485126 6.414772 4.083670 47 H 5.385400 6.973126 8.876275 7.571476 5.188496 48 H 6.721956 8.137271 9.952488 8.122138 5.739113 41 42 43 44 45 41 H 0.000000 42 H 4.293473 0.000000 43 H 4.959260 2.527148 0.000000 44 H 4.507466 6.023817 4.558010 0.000000 45 H 4.587577 7.222293 6.105945 1.770759 0.000000 46 H 3.520455 6.409387 6.070513 4.785345 4.436937 47 H 4.920125 6.891204 6.000105 4.917743 4.848345 48 H 3.580904 5.150097 4.557077 4.432707 4.762482 46 47 48 46 H 0.000000 47 H 1.774658 0.000000 48 H 1.774576 1.770104 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): 0.2268773 0.0712135 0.0648097 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 3103.0277568574 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000054 0.000012 -0.000016 Rot= 1.000000 0.000000 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. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3675. Iteration 1 A*A^-1 deviation from orthogonality is 4.23D-15 for 3667 731. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3675. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3695 3543. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 0.000002112 0.000001521 2 9 0.000000715 0.000002166 0.000001254 3 9 -0.000001630 -0.000000818 -0.000001318 4 8 -0.000000888 0.000000019 -0.000001391 5 7 0.000000409 -0.000001025 -0.000002020 6 7 0.000002976 0.000001286 -0.000000126 7 7 0.000003014 -0.000002867 -0.000001425 8 7 -0.000001430 0.000000470 0.000000427 9 7 -0.000000992 -0.000003014 -0.000003026 10 6 0.000003797 -0.000003335 0.000000608 11 6 0.000001275 0.000000097 0.000002717 12 6 0.000001369 -0.000001400 -0.000000384 13 6 0.000000277 0.000001159 0.000000227 14 6 -0.000000639 0.000000382 0.000001532 15 6 -0.000002284 0.000002447 0.000001009 16 6 0.000001249 0.000001575 0.000000773 17 6 -0.000000328 0.000001677 0.000000823 18 6 0.000000710 0.000000552 -0.000000203 19 6 0.000001300 -0.000003750 -0.000000925 20 6 -0.000000071 -0.000000422 0.000000344 21 6 0.000000887 -0.000000451 -0.000000822 22 6 0.000001101 -0.000001275 -0.000001567 23 6 -0.000000745 -0.000001635 -0.000001154 24 6 -0.000001364 -0.000001556 -0.000001486 25 6 -0.000000509 -0.000001484 -0.000000496 26 6 -0.000000725 0.000000577 0.000000619 27 6 -0.000000324 -0.000000330 -0.000000990 28 6 -0.000002644 0.000000123 0.000001122 29 6 -0.000000838 0.000001026 -0.000000141 30 6 0.000000149 0.000001234 0.000000707 31 6 -0.000000727 0.000001304 0.000001512 32 1 0.000003316 -0.000002438 -0.000001353 33 1 0.000001975 0.000000234 0.000000183 34 1 -0.000000688 -0.000000597 0.000000522 35 1 -0.000000513 0.000002525 0.000001057 36 1 0.000000608 0.000001594 0.000001567 37 1 0.000000710 0.000000443 0.000000595 38 1 0.000000959 -0.000001261 -0.000000255 39 1 -0.000000866 -0.000002771 -0.000001924 40 1 -0.000001054 -0.000001013 -0.000001283 41 1 -0.000001471 -0.000000551 -0.000000745 42 1 -0.000001511 0.000000990 0.000000255 43 1 -0.000000600 0.000002364 0.000001305 44 1 0.000001190 0.000001399 0.000000385 45 1 0.000001756 0.000000304 0.000000743 46 1 -0.000002128 0.000000754 0.000000216 47 1 -0.000002694 0.000001537 0.000000883 48 1 -0.000002256 0.000001643 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003797 RMS 0.000001445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000001932 RMS 0.000000377 Search for a local minimum. Step number 21 out of a maximum of 270 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 21 DE= -5.30D-10 DEPred=-5.72D-10 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.97D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00069 0.00211 0.00231 0.00376 0.00430 Eigenvalues --- 0.00790 0.00906 0.01281 0.01502 0.01581 Eigenvalues --- 0.01739 0.01814 0.01929 0.01999 0.02020 Eigenvalues --- 0.02082 0.02090 0.02119 0.02129 0.02131 Eigenvalues --- 0.02137 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02241 0.02327 Eigenvalues --- 0.02421 0.02440 0.03108 0.04335 0.04453 Eigenvalues --- 0.04806 0.05078 0.05216 0.05476 0.05525 Eigenvalues --- 0.05597 0.05888 0.06613 0.06806 0.06862 Eigenvalues --- 0.07378 0.08384 0.08458 0.09689 0.12018 Eigenvalues --- 0.14284 0.15761 0.15923 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16047 0.16067 0.16365 0.17102 0.18192 Eigenvalues --- 0.18999 0.19187 0.19899 0.21997 0.22145 Eigenvalues --- 0.22247 0.22900 0.23007 0.23377 0.23690 Eigenvalues --- 0.23923 0.24101 0.24646 0.24804 0.24956 Eigenvalues --- 0.24997 0.25208 0.25343 0.25779 0.26384 Eigenvalues --- 0.27010 0.28135 0.28731 0.29446 0.29513 Eigenvalues --- 0.31789 0.32263 0.33989 0.34334 0.34497 Eigenvalues --- 0.34552 0.34796 0.34946 0.35212 0.35343 Eigenvalues --- 0.35385 0.35408 0.35465 0.35479 0.35513 Eigenvalues --- 0.35707 0.35880 0.35946 0.36044 0.37072 Eigenvalues --- 0.37699 0.38646 0.40767 0.41231 0.41871 Eigenvalues --- 0.42430 0.43347 0.44807 0.45173 0.45188 Eigenvalues --- 0.45907 0.46175 0.46283 0.46796 0.47188 Eigenvalues --- 0.47438 0.48326 0.48773 0.49756 0.50907 Eigenvalues --- 0.51715 0.51975 0.53342 0.54350 0.58402 Eigenvalues --- 0.63636 0.64051 1.26447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.19734175D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.74447 0.34476 -0.08326 -0.11685 0.11088 Iteration 1 RMS(Cart)= 0.00001612 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67223 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74887 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50398 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57696 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85523 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62469 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00001 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26023 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78752 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78651 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12186 0.00000 0.00000 0.00000 0.00001 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93055 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97774 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89546 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89634 0.00000 0.00000 0.00000 0.00000 1.89634 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A44 2.24816 0.00000 0.00000 0.00000 0.00000 2.24816 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05052 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 -0.00001 0.00000 -0.00001 3.11446 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11485 0.00000 0.00001 0.00000 0.00000 -3.11484 D5 1.27537 0.00000 -0.00002 0.00000 -0.00002 1.27535 D6 -0.82506 0.00000 -0.00002 0.00000 -0.00002 -0.82508 D7 -2.92476 0.00000 -0.00002 0.00000 -0.00002 -2.92477 D8 0.00011 0.00000 -0.00001 0.00000 -0.00002 0.00009 D9 3.12531 0.00000 0.00000 -0.00001 -0.00001 3.12529 D10 -0.00073 0.00000 0.00002 0.00000 0.00002 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12413 0.00000 0.00001 0.00001 0.00002 -3.12411 D13 0.02818 0.00000 0.00000 0.00000 0.00000 0.02818 D14 -1.53691 0.00000 0.00001 0.00001 0.00002 -1.53688 D15 2.60250 0.00000 0.00001 0.00001 0.00002 2.60252 D16 0.56587 0.00000 0.00001 0.00001 0.00002 0.56590 D17 1.58465 0.00000 0.00002 0.00001 0.00003 1.58467 D18 -0.55913 0.00000 0.00002 0.00001 0.00003 -0.55910 D19 -2.59576 0.00000 0.00002 0.00001 0.00003 -2.59573 D20 0.00055 0.00000 0.00000 0.00000 0.00001 0.00056 D21 3.13445 0.00000 0.00001 0.00000 0.00001 3.13445 D22 -0.00098 0.00000 0.00001 0.00000 0.00000 -0.00097 D23 -3.13473 0.00000 0.00000 0.00000 0.00001 -3.13472 D24 0.00099 0.00000 -0.00002 0.00000 -0.00002 0.00097 D25 3.13139 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12078 0.00000 0.00001 0.00000 0.00001 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94378 0.00000 -0.00001 0.00000 -0.00001 0.94377 D31 3.05447 0.00000 -0.00001 0.00000 -0.00001 3.05446 D32 -1.10962 0.00000 -0.00002 0.00000 -0.00001 -1.10963 D33 3.06919 0.00000 -0.00002 0.00000 -0.00001 3.06918 D34 -1.10331 0.00000 -0.00002 0.00000 -0.00001 -1.10332 D35 1.01579 0.00000 -0.00002 0.00000 -0.00001 1.01578 D36 -1.12842 0.00000 -0.00002 0.00001 -0.00001 -1.12843 D37 0.98227 0.00000 -0.00002 0.00000 -0.00001 0.98225 D38 3.10137 0.00000 -0.00002 0.00001 -0.00001 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01114 0.00000 0.00000 -0.00001 -0.00001 1.01113 D55 3.10522 0.00000 0.00000 -0.00001 -0.00001 3.10521 D56 -1.08946 0.00000 0.00000 -0.00001 -0.00001 -1.08947 D57 -1.13836 0.00000 0.00000 -0.00001 -0.00001 -1.13837 D58 0.95572 0.00000 0.00000 -0.00001 -0.00001 0.95571 D59 3.04422 0.00000 0.00000 0.00000 -0.00001 3.04422 D60 3.08497 0.00000 0.00000 -0.00001 -0.00001 3.08496 D61 -1.10414 0.00000 0.00000 -0.00001 -0.00001 -1.10415 D62 0.98437 0.00000 0.00000 -0.00001 -0.00001 0.98436 D63 2.35855 0.00000 0.00002 -0.00001 0.00001 2.35856 D64 -0.81411 0.00000 0.00002 -0.00002 0.00000 -0.81411 D65 -1.76581 0.00000 0.00002 -0.00001 0.00001 -1.76580 D66 1.34472 0.00000 0.00002 -0.00002 0.00000 1.34472 D67 0.29954 0.00000 0.00002 -0.00001 0.00001 0.29956 D68 -2.87311 0.00000 0.00002 -0.00002 0.00000 -2.87311 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00001 0.00000 -3.13995 D71 3.10704 0.00000 -0.00001 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 -0.00001 0.00001 0.00000 -0.02134 D73 2.88860 0.00000 -0.00007 0.00004 -0.00002 2.88857 D74 -0.25490 0.00000 -0.00007 0.00004 -0.00002 -0.25492 D75 -0.26689 0.00000 -0.00007 0.00004 -0.00003 -0.26692 D76 2.87280 0.00000 -0.00007 0.00004 -0.00003 2.87277 D77 3.13086 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02786 0.00000 -0.00001 0.00000 0.00000 -0.02786 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11561 0.00000 -0.00001 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00584 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00001 0.00000 0.00000 -3.11885 D88 0.01399 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00586 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.143084D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977093 7.982172 6.709756 2 9 0 -1.990117 10.824608 2.785429 3 9 0 2.388414 9.336435 -0.083393 4 8 0 1.104695 8.427040 4.470750 5 7 0 1.120838 11.247537 5.075313 6 7 0 2.165623 10.973333 5.904753 7 7 0 2.660527 12.732296 4.557311 8 7 0 -0.490533 7.369510 6.505442 9 7 0 3.756817 4.161652 12.007703 10 6 0 3.056717 11.888640 5.552741 11 6 0 1.438744 12.295434 4.284539 12 6 0 -0.095048 10.449784 5.109886 13 6 0 -0.041610 9.199785 4.173308 14 6 0 -1.346425 8.339769 4.380652 15 6 0 -1.371859 7.107131 3.452809 16 6 0 -1.471210 7.890637 5.817867 17 6 0 -2.190311 7.270956 8.072198 18 6 0 -0.870223 7.017309 7.791487 19 6 0 2.973722 4.646880 11.295707 20 6 0 0.117823 6.414452 8.703662 21 6 0 -0.128039 6.321251 10.085746 22 6 0 0.801029 5.740979 10.937767 23 6 0 2.010338 5.243340 10.420305 24 6 0 2.271083 5.336936 9.042647 25 6 0 1.332249 5.916628 8.199049 26 6 0 0.080746 9.646615 2.713096 27 6 0 1.194239 9.282175 1.947501 28 6 0 1.298611 9.705653 0.628662 29 6 0 0.330743 10.490365 0.015434 30 6 0 -0.784679 10.861528 0.765545 31 6 0 -0.886430 10.438116 2.083537 32 1 0 4.022505 11.953848 6.035328 33 1 0 0.761090 12.702894 3.548151 34 1 0 0.928479 7.982554 5.324548 35 1 0 -2.204469 8.973594 4.145226 36 1 0 -2.740880 7.066625 8.978335 37 1 0 -1.045714 6.718879 10.504896 38 1 0 0.600979 5.677525 12.001523 39 1 0 3.202682 4.953613 8.641238 40 1 0 1.532122 5.980252 7.136248 41 1 0 1.970822 8.670224 2.386252 42 1 0 0.448076 10.800212 -1.016439 43 1 0 -1.573785 11.472520 0.342443 44 1 0 -0.935129 11.090030 4.839240 45 1 0 -0.223193 10.126109 6.142926 46 1 0 -0.492925 6.482272 3.625773 47 1 0 -2.267287 6.509843 3.642790 48 1 0 -1.382120 7.413073 2.404272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945089 0.000000 3 F 8.761824 5.442088 0.000000 4 O 4.676756 4.262218 4.818210 0.000000 5 N 5.488811 3.885934 5.645468 2.884608 0.000000 6 N 6.003549 5.198315 6.211840 3.108946 1.361886 7 N 7.679808 5.329853 5.756913 4.578573 2.200790 8 N 2.569062 5.293860 7.454520 2.793402 4.436314 9 N 9.381373 12.746473 13.222916 9.057205 10.257494 10 C 7.280524 5.853265 6.223052 4.118710 2.094415 11 C 6.632157 4.020914 5.360633 3.887253 1.350731 12 C 4.117630 3.022397 5.863213 2.437083 1.454642 13 C 4.066104 2.891875 4.903386 1.414080 2.521545 14 C 2.865602 3.022169 5.905088 2.454328 3.876218 15 C 3.734993 3.827176 5.622648 2.985244 5.097943 16 C 1.752577 4.251251 7.198048 2.955967 4.305679 17 C 1.726587 6.373261 9.578339 5.016376 5.979819 18 C 2.557343 6.388295 8.832372 4.112778 5.407103 19 C 8.219934 11.628794 12.321462 8.022650 9.257168 20 C 4.001489 7.675831 9.534459 4.789779 6.126147 21 C 4.719436 8.777368 10.901158 6.122268 7.136696 22 C 6.096985 10.004719 11.700985 7.009240 8.049399 23 C 6.792926 10.268667 11.279363 6.808329 8.087678 24 C 6.323212 9.350141 9.964655 5.640163 7.210964 25 C 5.005487 8.027059 9.022716 4.500463 6.182315 26 C 5.300380 2.383563 3.638941 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665719 3.694759 28 C 7.630972 4.088941 1.353149 4.053898 4.709747 29 C 7.876976 3.629185 2.361214 4.970529 5.176866 30 C 6.959239 2.352525 3.621481 4.819234 4.728013 31 C 5.639542 1.363874 4.078466 3.702404 3.692562 32 H 8.076102 6.927384 6.852726 4.837344 3.136905 33 H 6.801100 3.417432 5.212421 4.387731 2.140024 34 H 4.143947 4.800271 5.762831 0.978566 3.280127 35 H 2.855990 2.306783 6.253594 3.369756 4.134434 36 H 2.457738 7.282731 10.657232 6.079268 6.901194 37 H 4.441760 8.794264 11.434889 6.629706 7.394800 38 H 6.790935 10.869344 12.752558 8.032815 8.903240 39 H 7.147896 9.783877 9.797517 5.818867 7.527508 40 H 4.952030 7.402944 8.007522 3.643397 5.671058 41 H 6.606660 4.526561 2.591788 2.270340 3.820480 42 H 8.908828 4.516589 2.603484 6.014344 6.145092 43 H 7.395571 2.561504 4.521417 5.787238 5.450842 44 H 4.162598 2.324132 6.193008 3.374639 2.075462 45 H 3.535778 3.857812 6.797876 2.728790 2.050322 46 H 4.234589 4.669438 5.496023 2.654901 5.235757 47 H 3.475321 4.407844 6.599212 3.966286 5.998105 48 H 4.626554 3.486189 4.909656 3.388614 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270347 0.000000 8 N 4.517027 6.517965 0.000000 9 N 9.283152 11.409037 7.655404 0.000000 10 C 1.325046 1.363672 5.823501 10.092722 0.000000 11 C 2.213910 1.325899 5.737530 11.453346 2.095627 12 C 2.452865 3.620551 3.404713 10.097393 3.492857 13 C 3.318924 4.464039 2.998380 10.059253 4.328095 14 C 4.646830 5.948207 2.487707 10.083236 5.775461 15 C 5.785614 7.008747 3.188126 10.400259 6.847249 16 C 4.768345 6.488598 1.306162 8.919174 6.046192 17 C 6.113884 8.106250 2.313802 7.779737 7.429803 18 C 5.331628 7.455680 1.386406 6.880462 6.645503 19 C 8.351014 10.529863 6.508488 1.164312 9.242924 20 C 5.728070 7.973251 2.472732 5.406854 6.966502 21 C 6.662091 8.912979 3.748176 4.842509 7.854084 22 C 7.387210 9.646059 4.895482 3.517914 8.478229 23 C 7.297065 9.533200 5.108924 2.596165 8.303500 24 C 6.451858 8.658017 4.265593 3.518559 7.464683 25 C 5.615032 7.840913 2.881268 4.843998 6.755862 26 C 4.036529 4.424683 4.460208 11.401230 4.684726 27 C 4.411740 4.567761 5.222219 11.575588 4.822887 28 C 5.495075 5.142923 6.572301 12.894235 5.665943 29 C 6.187416 5.575194 7.248065 13.985890 6.328339 30 C 5.926908 5.454054 6.725112 13.852785 6.223225 31 C 4.919672 4.895276 5.396881 12.627068 5.448651 32 H 2.103917 2.155342 6.450168 9.821312 1.081614 33 H 3.243095 2.151076 6.225521 12.389157 3.154566 34 H 3.288148 5.113578 1.945233 8.201424 4.454096 35 H 5.117870 6.161642 3.328856 10.977717 6.177270 36 H 6.984486 8.990021 3.357231 7.735373 8.282431 37 H 7.040908 9.234239 4.089888 5.644656 8.251073 38 H 8.225832 10.460776 5.853300 3.501031 9.284148 39 H 6.693346 8.802290 4.902859 3.502479 7.593071 40 H 5.181579 7.315347 2.533592 5.655763 6.304041 41 H 4.209763 4.657211 4.971705 10.774476 4.643708 42 H 7.133220 6.300363 8.320421 14.988213 7.151490 43 H 6.720986 6.105862 7.482693 14.762873 6.982973 44 H 3.280793 3.962987 4.100752 11.018333 4.133001 45 H 2.545772 4.197883 2.793157 9.263414 3.769966 46 H 5.694845 7.062211 3.013253 9.679997 6.748480 47 H 6.685051 7.989907 3.477162 10.572398 7.805407 48 H 6.124973 7.019452 4.197192 11.366895 7.046051 11 12 13 14 15 11 C 0.000000 12 C 2.537743 0.000000 13 C 3.433201 1.562860 0.000000 14 C 4.838770 2.559276 1.576439 0.000000 15 C 5.959006 3.943283 2.582224 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493442 17 C 7.263730 4.823937 4.851663 3.934719 4.694194 18 C 6.744525 4.424225 4.305928 3.689101 4.368505 19 C 10.488709 9.019724 8.974950 8.950927 9.297740 20 C 7.473917 5.407814 5.320489 4.953715 5.501856 21 C 8.473469 6.465683 6.576499 6.173085 6.794155 22 C 9.361249 7.545859 7.644035 7.372993 7.912800 23 C 9.365168 7.729182 7.673911 7.571865 7.966114 24 C 8.470719 6.870691 6.631788 6.620994 6.902963 25 C 7.484912 5.668299 5.373379 5.256146 5.590733 26 C 3.365982 2.533887 1.531943 2.554488 3.017651 27 C 3.821160 3.609190 2.547221 3.641886 3.685326 28 C 4.482415 4.751566 3.823168 4.789498 4.675418 29 C 4.765627 5.112376 4.369459 5.147144 5.114751 30 C 4.402615 4.417966 3.863469 4.443403 4.654210 31 C 3.701415 3.128132 2.571834 3.145059 3.634008 32 H 3.139708 4.480278 5.250621 6.680190 7.698002 33 H 1.080511 2.872019 3.647866 4.916456 5.989251 34 H 4.465750 2.679721 1.935995 2.488721 3.092140 35 H 4.932244 2.749430 2.174835 1.092428 2.157861 36 H 8.175660 5.780233 5.909713 4.970321 5.692741 37 H 8.715695 6.627937 6.874018 6.342246 7.070293 38 H 10.200511 8.411514 8.608146 8.304072 8.889116 39 H 8.717491 7.318017 6.965472 7.093168 7.244575 40 H 6.929826 5.170158 4.649842 4.631054 4.823969 41 H 4.126591 3.853937 2.742971 3.884709 3.841135 42 H 5.596203 6.160328 5.452948 6.196984 6.076610 43 H 5.029179 5.095210 4.710458 5.115951 5.363933 44 H 2.719552 1.090368 2.194281 2.818405 4.239860 45 H 3.304785 1.090119 2.184135 2.749232 4.203617 46 H 6.161020 4.254650 2.808622 2.179128 1.092195 47 H 6.900693 4.732243 3.531412 2.177396 1.092994 48 H 5.943915 4.265972 2.849350 2.183143 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446041 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741505 3.034679 2.509772 3.726720 1.406872 22 C 5.999789 4.415929 3.784333 2.458814 2.431370 23 C 6.349157 5.222096 4.284306 1.431853 2.810690 24 C 5.561056 4.958451 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495694 3.727732 1.406163 26 C 3.889939 6.286607 5.797211 10.345428 6.806992 27 C 4.901095 7.280941 6.598773 10.584965 7.418102 28 C 6.155814 8.573596 7.952176 11.924053 8.799540 29 C 6.608620 9.035030 8.600666 12.975987 9.599152 30 C 5.901142 8.261670 8.009320 12.791863 9.143561 31 C 4.558162 6.898919 6.654539 11.545704 7.811816 32 H 6.836510 8.042226 7.168842 9.064398 7.283643 33 H 5.769973 7.660530 7.279627 11.393846 8.157058 34 H 2.451595 4.216966 3.202002 7.138941 3.812417 35 H 2.123251 4.280220 4.347699 9.831760 5.720279 36 H 3.504228 1.079797 2.215941 6.624352 2.944988 37 H 4.849980 2.744615 2.735406 4.590689 2.165857 38 H 6.886903 5.076408 4.656593 2.681476 3.413559 39 H 6.200226 5.897310 4.644295 2.681924 3.413841 40 H 3.795747 4.049497 2.697422 4.599695 2.155356 41 H 4.922532 7.183520 6.326155 9.827080 6.959295 42 H 7.671833 10.100498 9.676148 13.993975 10.668849 43 H 6.543751 8.819431 8.708167 13.683683 9.917438 44 H 3.388393 5.158762 5.030610 9.923672 6.156582 45 H 2.580803 3.967813 3.577854 8.172721 4.522174 46 H 2.783130 4.824297 4.216847 8.614766 5.114936 47 H 2.696534 4.494983 4.406926 9.460758 5.595559 48 H 3.447990 5.727019 5.425933 10.280214 6.552052 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406357 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388924 0.000000 26 C 8.090587 9.133346 9.083679 7.964554 6.750907 27 C 8.760509 9.670551 9.421604 8.189359 7.101255 28 C 10.145242 11.056395 10.784019 9.530295 8.465731 29 C 10.908858 11.919530 11.773430 10.574182 9.428343 30 C 10.388043 11.498200 11.514797 10.410054 9.175533 31 C 9.031007 10.164055 10.241029 9.188098 7.922493 32 H 8.084494 8.544679 8.264851 7.476294 6.954653 33 H 9.179110 10.152648 10.219201 9.312728 8.246847 34 H 5.152200 6.045587 5.885614 4.756694 3.562842 35 H 6.829074 8.100705 8.429473 7.565750 6.187641 36 H 2.934088 4.259322 5.289396 5.302426 4.303505 37 H 1.084399 2.134039 3.394676 3.879314 3.408114 38 H 2.148501 1.084262 2.162189 3.414703 3.879528 39 H 3.879529 3.414957 2.161182 1.084409 2.149756 40 H 3.401757 3.878569 3.399524 2.143426 1.083302 41 H 8.318960 9.114675 8.734478 7.450406 6.463643 42 H 11.985471 12.985509 12.810878 11.591201 10.466918 43 H 11.115651 12.278078 12.377881 11.319097 10.051827 44 H 7.135718 8.295699 8.602782 7.813227 6.572170 45 H 5.480130 6.577909 6.864842 6.129108 4.936271 46 H 6.472273 7.462512 7.346219 6.188219 4.956417 47 H 6.791438 7.951252 8.113989 7.150592 5.836785 48 H 7.859378 8.965632 8.970691 7.856478 6.571650 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414860 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647833 5.643337 6.458019 7.211797 7.216148 33 H 3.240528 3.801449 4.218506 4.190534 3.677353 34 H 3.210519 3.628235 5.015716 5.901957 5.657554 35 H 2.779597 4.059118 5.017340 5.077704 4.123390 36 H 7.339696 8.356223 9.643599 10.074248 9.256238 37 H 8.399565 9.209609 10.580958 11.231543 10.587004 38 H 10.114307 10.697141 12.085300 12.919087 12.451552 39 H 8.180075 8.220488 9.508351 10.644631 10.622102 40 H 5.925621 6.159542 7.502120 8.514131 8.353459 41 H 2.152338 1.081697 2.147814 3.409333 3.875731 42 H 3.921116 3.412643 2.151239 1.083759 2.167697 43 H 3.419268 3.877599 3.384435 2.167669 1.083981 44 H 2.763320 4.020536 4.963372 5.023061 4.082872 45 H 3.476496 4.508096 5.735833 6.163253 5.456404 46 H 3.342925 3.674585 4.752101 5.456903 5.238694 47 H 4.027025 4.747841 5.658074 5.979300 5.423452 48 H 2.687761 3.215557 3.949055 4.255606 3.864480 31 32 33 34 35 31 C 0.000000 32 H 6.481646 0.000000 33 H 3.160480 4.169406 0.000000 34 H 4.452846 5.084228 5.046306 0.000000 35 H 2.851774 7.157486 4.801949 3.491178 0.000000 36 H 7.895834 8.848142 8.574277 5.258639 5.223333 37 H 9.207464 8.548027 9.352501 5.685976 6.846303 38 H 11.101445 9.310991 10.992768 7.071239 8.969728 39 H 9.476501 7.514397 9.589174 5.034572 8.100102 40 H 7.159039 6.564897 7.659167 2.766922 5.645212 41 H 3.373569 5.320465 4.367595 3.192640 4.540824 42 H 3.394388 7.989671 4.955165 6.955437 6.084021 43 H 2.138657 7.997442 4.152352 6.577428 4.593861 44 H 2.832184 5.172518 2.673088 3.655813 2.563626 45 H 4.125031 4.623651 3.787016 2.567278 3.040486 46 H 4.264041 7.492210 6.346236 2.675271 3.066904 47 H 4.446276 8.655802 6.894483 3.900014 2.515245 48 H 3.082121 7.938084 5.820998 3.767119 2.478388 36 37 38 39 40 36 H 0.000000 37 H 2.307575 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316992 4.963694 4.310966 0.000000 40 H 4.778288 4.305647 4.962819 2.471792 0.000000 41 H 8.259977 8.878042 10.162980 7.379399 5.476392 42 H 11.135736 12.313807 13.990448 11.620727 9.532758 43 H 9.764869 11.231715 13.200217 11.583643 9.271863 44 H 6.048193 7.156735 9.107862 8.320595 6.121553 45 H 4.872241 5.595761 7.402183 6.688266 4.610417 46 H 5.834783 6.905353 8.485130 6.414764 4.083659 47 H 5.385382 6.973123 8.876267 7.571453 5.188470 48 H 6.721946 8.137271 9.952489 8.122136 5.739109 41 42 43 44 45 41 H 0.000000 42 H 4.293473 0.000000 43 H 4.959260 2.527148 0.000000 44 H 4.507457 6.023805 4.558000 0.000000 45 H 4.587582 7.222294 6.105942 1.770762 0.000000 46 H 3.520454 6.409386 6.070510 4.785341 4.436932 47 H 4.920132 6.891217 6.000117 4.917749 4.848338 48 H 3.580918 5.150106 4.557081 4.432706 4.762480 46 47 48 46 H 0.000000 47 H 1.774658 0.000000 48 H 1.774577 1.770104 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): 0.2268771 0.0712135 0.0648097 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 3103.0269606003 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000017 0.000001 -0.000006 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3698 3606. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3675 3516. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000038 0.000002271 0.000001532 2 9 0.000000542 0.000002072 0.000001501 3 9 -0.000001765 -0.000000760 -0.000001096 4 8 -0.000000538 -0.000000368 -0.000000982 5 7 0.000001556 0.000000127 -0.000000028 6 7 0.000002706 -0.000001741 -0.000000027 7 7 0.000002329 -0.000001481 -0.000000591 8 7 -0.000000689 0.000000618 0.000000354 9 7 -0.000000406 -0.000003343 -0.000002587 10 6 0.000001943 -0.000002208 -0.000000952 11 6 0.000002613 -0.000000955 0.000000091 12 6 0.000001312 0.000000024 0.000000387 13 6 0.000000132 0.000000631 0.000000682 14 6 -0.000000360 0.000001480 0.000000996 15 6 -0.000002243 0.000001834 0.000000661 16 6 0.000000012 0.000001003 0.000000710 17 6 0.000000187 0.000001574 0.000001034 18 6 0.000000092 0.000000389 0.000000091 19 6 0.000000334 -0.000003187 -0.000001553 20 6 -0.000000078 -0.000000274 0.000000025 21 6 0.000000642 -0.000000467 -0.000000148 22 6 0.000000577 -0.000001150 -0.000000923 23 6 -0.000000215 -0.000001900 -0.000001240 24 6 -0.000000975 -0.000001797 -0.000001616 25 6 -0.000000214 -0.000001380 -0.000000876 26 6 -0.000000522 0.000000464 0.000000362 27 6 -0.000000692 -0.000000323 -0.000000628 28 6 -0.000002092 0.000000214 0.000000208 29 6 -0.000001034 0.000000859 0.000000088 30 6 -0.000000261 0.000001431 0.000000903 31 6 -0.000000425 0.000001584 0.000000873 32 1 0.000002805 -0.000002770 -0.000001255 33 1 0.000002280 0.000000134 0.000000373 34 1 -0.000000908 -0.000000448 -0.000000156 35 1 -0.000000319 0.000002260 0.000001175 36 1 0.000000709 0.000001739 0.000001315 37 1 0.000001033 0.000000274 0.000000451 38 1 0.000000979 -0.000001210 -0.000000454 39 1 -0.000001010 -0.000002668 -0.000001937 40 1 -0.000001059 -0.000001150 -0.000000926 41 1 -0.000001421 -0.000000629 -0.000000701 42 1 -0.000001430 0.000000915 0.000000372 43 1 -0.000000353 0.000002231 0.000001438 44 1 0.000001569 0.000001209 0.000000936 45 1 0.000001438 0.000000246 0.000000591 46 1 -0.000002252 0.000000852 0.000000172 47 1 -0.000002326 0.000002104 0.000000898 48 1 -0.000002240 0.000001674 0.000000455 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003343 RMS 0.000001297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000729 RMS 0.000000128 Search for a local minimum. Step number 22 out of a maximum of 270 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 21 22 DE= -8.96D-11 DEPred=-1.14D-10 R= 7.84D-01 Trust test= 7.84D-01 RLast= 1.12D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00075 0.00220 0.00231 0.00388 0.00445 Eigenvalues --- 0.00811 0.00907 0.01287 0.01483 0.01579 Eigenvalues --- 0.01740 0.01821 0.01963 0.02000 0.02021 Eigenvalues --- 0.02082 0.02090 0.02122 0.02129 0.02133 Eigenvalues --- 0.02138 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02240 0.02323 Eigenvalues --- 0.02421 0.02440 0.03108 0.04330 0.04631 Eigenvalues --- 0.04803 0.05096 0.05307 0.05511 0.05578 Eigenvalues --- 0.05697 0.05881 0.06616 0.06797 0.06979 Eigenvalues --- 0.07381 0.08313 0.08389 0.09698 0.12410 Eigenvalues --- 0.14597 0.15771 0.15876 0.15949 0.15971 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16013 0.16064 0.16204 0.17175 0.18198 Eigenvalues --- 0.19019 0.19452 0.20284 0.21979 0.22102 Eigenvalues --- 0.22350 0.22893 0.23010 0.23447 0.23678 Eigenvalues --- 0.23897 0.24127 0.24654 0.24823 0.24952 Eigenvalues --- 0.24994 0.25257 0.25339 0.25774 0.26471 Eigenvalues --- 0.26995 0.28133 0.28752 0.29379 0.29771 Eigenvalues --- 0.31863 0.33295 0.33993 0.34337 0.34476 Eigenvalues --- 0.34505 0.34773 0.34948 0.35205 0.35338 Eigenvalues --- 0.35384 0.35413 0.35467 0.35485 0.35504 Eigenvalues --- 0.35695 0.35840 0.36000 0.36152 0.36914 Eigenvalues --- 0.37715 0.38586 0.40543 0.41237 0.41838 Eigenvalues --- 0.42428 0.43398 0.44271 0.44825 0.45308 Eigenvalues --- 0.45893 0.46205 0.46247 0.46748 0.47102 Eigenvalues --- 0.47436 0.48476 0.48701 0.49779 0.50804 Eigenvalues --- 0.51695 0.51796 0.53080 0.54178 0.57963 Eigenvalues --- 0.63327 0.64890 1.25904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-7.82243180D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.88039 0.09320 0.03628 -0.01727 0.00741 Iteration 1 RMS(Cart)= 0.00001881 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50558 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62469 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92901 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89634 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10341 0.00000 0.00000 0.00000 0.00000 2.10341 A44 2.24816 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11446 0.00000 0.00000 0.00000 0.00000 3.11446 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11485 D5 1.27535 0.00000 0.00000 0.00000 0.00001 1.27536 D6 -0.82508 0.00000 0.00000 0.00001 0.00001 -0.82507 D7 -2.92477 0.00000 0.00000 0.00001 0.00001 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02818 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53689 D15 2.60252 0.00000 0.00000 0.00000 0.00000 2.60252 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55911 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00001 0.00001 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00001 3.05446 D32 -1.10963 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98225 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13737 0.00000 0.00000 0.00000 0.00000 3.13737 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35856 0.00000 0.00000 -0.00001 -0.00001 2.35855 D64 -0.81411 0.00000 0.00000 -0.00001 -0.00001 -0.81412 D65 -1.76580 0.00000 0.00000 -0.00001 -0.00001 -1.76581 D66 1.34472 0.00000 0.00000 -0.00001 -0.00001 1.34471 D67 0.29956 0.00000 0.00000 -0.00001 -0.00001 0.29955 D68 -2.87311 0.00000 0.00000 -0.00001 -0.00001 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00001 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88857 0.00000 0.00000 0.00003 0.00003 2.88860 D74 -0.25492 0.00000 0.00000 0.00002 0.00003 -0.25490 D75 -0.26692 0.00000 0.00000 0.00003 0.00003 -0.26689 D76 2.87277 0.00000 0.00000 0.00003 0.00003 2.87280 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02786 0.00000 0.00000 0.00000 0.00000 -0.02786 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11561 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01399 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13264 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.113852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977085 7.982199 6.709768 2 9 0 -1.990113 10.824606 2.785426 3 9 0 2.388414 9.336418 -0.083393 4 8 0 1.104698 8.427045 4.470756 5 7 0 1.120835 11.247552 5.075306 6 7 0 2.165623 10.973358 5.904746 7 7 0 2.660515 12.732315 4.557291 8 7 0 -0.490532 7.369514 6.505448 9 7 0 3.756807 4.161614 12.007694 10 6 0 3.056711 11.888668 5.552726 11 6 0 1.438734 12.295445 4.284524 12 6 0 -0.095046 10.449792 5.109884 13 6 0 -0.041607 9.199790 4.173312 14 6 0 -1.346422 8.339775 4.380658 15 6 0 -1.371854 7.107133 3.452820 16 6 0 -1.471206 7.890648 5.817875 17 6 0 -2.190305 7.270978 8.072209 18 6 0 -0.870221 7.017317 7.791494 19 6 0 2.973714 4.646850 11.295701 20 6 0 0.117823 6.414450 8.703666 21 6 0 -0.128049 6.321222 10.085746 22 6 0 0.801017 5.740942 10.937763 23 6 0 2.010333 5.243320 10.420302 24 6 0 2.271087 5.336942 9.042647 25 6 0 1.332256 5.916642 8.199053 26 6 0 0.080750 9.646613 2.713097 27 6 0 1.194243 9.282169 1.947503 28 6 0 1.298613 9.705640 0.628662 29 6 0 0.330745 10.490349 0.015430 30 6 0 -0.784676 10.861516 0.765541 31 6 0 -0.886426 10.438111 2.083535 32 1 0 4.022499 11.953885 6.035312 33 1 0 0.761079 12.702896 3.548133 34 1 0 0.928476 7.982559 5.324554 35 1 0 -2.204465 8.973600 4.145229 36 1 0 -2.740872 7.066657 8.978349 37 1 0 -1.045730 6.718835 10.504898 38 1 0 0.600959 5.677466 12.001517 39 1 0 3.202692 4.953632 8.641239 40 1 0 1.532137 5.980286 7.136255 41 1 0 1.970826 8.670220 2.386257 42 1 0 0.448076 10.800190 -1.016444 43 1 0 -1.573783 11.472506 0.342436 44 1 0 -0.935131 11.090035 4.839236 45 1 0 -0.223189 10.126121 6.142926 46 1 0 -0.492919 6.482276 3.625787 47 1 0 -2.267281 6.509844 3.642802 48 1 0 -1.382115 7.413070 2.404281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945084 0.000000 3 F 8.761822 5.442088 0.000000 4 O 4.676752 4.262217 4.818211 0.000000 5 N 5.488802 3.885927 5.645473 2.884615 0.000000 6 N 6.003544 5.198310 6.211845 3.108955 1.361886 7 N 7.679798 5.329841 5.756918 4.578582 2.200789 8 N 2.569062 5.293861 7.454519 2.793402 4.436326 9 N 9.381375 12.746481 13.222915 9.057208 10.257528 10 C 7.280518 5.853256 6.223057 4.118720 2.094415 11 C 6.632146 4.020902 5.360637 3.887259 1.350731 12 C 4.117620 3.022395 5.863216 2.437084 1.454643 13 C 4.066100 2.891873 4.903387 1.414080 2.521546 14 C 2.865602 3.022167 5.905087 2.454327 3.876218 15 C 3.734999 3.827174 5.622644 2.985242 5.097944 16 C 1.752578 4.251249 7.198047 2.955965 4.305681 17 C 1.726587 6.373259 9.578337 5.016372 5.979818 18 C 2.557344 6.388297 8.832371 4.112777 5.407113 19 C 8.219936 11.628802 12.321461 8.022653 9.257200 20 C 4.001490 7.675835 9.534458 4.789779 6.126166 21 C 4.719436 8.777381 10.901164 6.122276 7.136732 22 C 6.096986 10.004732 11.700989 7.009247 8.049438 23 C 6.792928 10.268674 11.279362 6.808331 8.087707 24 C 6.323213 9.350140 9.964647 5.640159 7.210977 25 C 5.005489 8.027055 9.022707 4.500456 6.182321 26 C 5.300378 2.383562 3.638941 2.371747 3.037238 27 C 6.462899 3.636117 2.356592 2.665720 3.694763 28 C 7.630969 4.088940 1.353150 4.053899 4.709749 29 C 7.876974 3.629185 2.361214 4.970529 5.176866 30 C 6.959236 2.352525 3.621480 4.819233 4.728010 31 C 5.639539 1.363874 4.078466 3.702403 3.692558 32 H 8.076098 6.927375 6.852731 4.837355 3.136904 33 H 6.801087 3.417419 5.212425 4.387734 2.140025 34 H 4.143938 4.800267 5.762832 0.978566 3.280138 35 H 2.855990 2.306780 6.253592 3.369755 4.134431 36 H 2.457738 7.282728 10.657230 6.079264 6.901189 37 H 4.441760 8.794286 11.434902 6.629719 7.394846 38 H 6.790935 10.869363 12.752567 8.032826 8.903288 39 H 7.147898 9.783870 9.797503 5.818858 7.527512 40 H 4.952033 7.402931 8.007505 3.643379 5.671046 41 H 6.606660 4.526561 2.591788 2.270342 3.820485 42 H 8.908825 4.516589 2.603484 6.014345 6.145092 43 H 7.395567 2.561504 4.521417 5.787237 5.450837 44 H 4.162585 2.324129 6.193012 3.374640 2.075461 45 H 3.535768 3.857811 6.797879 2.728791 2.050322 46 H 4.234594 4.669435 5.496019 2.654897 5.235758 47 H 3.475331 4.407844 6.599208 3.966283 5.998106 48 H 4.626560 3.486189 4.909652 3.388613 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517045 6.517979 0.000000 9 N 9.283195 11.409087 7.655405 0.000000 10 C 1.325046 1.363672 5.823518 10.092775 0.000000 11 C 2.213910 1.325898 5.737540 11.453385 2.095627 12 C 2.452866 3.620551 3.404720 10.097413 3.492856 13 C 3.318927 4.464039 2.998383 10.059260 4.328097 14 C 4.646834 5.948206 2.487707 10.083236 5.775462 15 C 5.785619 7.008747 3.188120 10.400247 6.847253 16 C 4.768351 6.488600 1.306162 8.919175 6.046197 17 C 6.113888 8.106251 2.313802 7.779738 7.429806 18 C 5.331644 7.455694 1.386406 6.880462 6.645520 19 C 8.351055 10.529910 6.508489 1.164312 9.242975 20 C 5.728096 7.973276 2.472732 5.406855 6.966531 21 C 6.662137 8.913025 3.748179 4.842509 7.854134 22 C 7.387259 9.646111 4.895484 3.517914 8.478285 23 C 7.297103 9.533241 5.108925 2.596165 8.303545 24 C 6.451879 8.658038 4.265592 3.518559 7.464708 25 C 5.615045 7.840925 2.881265 4.843998 6.755878 26 C 4.036529 4.424680 4.460209 11.401234 4.684725 27 C 4.411743 4.567763 5.222219 11.575589 4.822889 28 C 5.495077 5.142924 6.572300 12.894236 5.665945 29 C 6.187416 5.575190 7.248064 13.985893 6.328336 30 C 5.926905 5.454045 6.725112 13.852790 6.223218 31 C 4.919670 4.895267 5.396882 12.627073 5.448645 32 H 2.103917 2.155341 6.450189 9.821376 1.081614 33 H 3.243095 2.151075 6.225528 12.389191 3.154566 34 H 3.288166 5.113593 1.945229 8.201429 4.454114 35 H 5.117870 6.161636 3.328857 10.977719 6.177268 36 H 6.984486 8.990018 3.357230 7.735375 8.282430 37 H 7.040962 9.234296 4.089893 5.644655 8.251133 38 H 8.225890 10.460839 5.853303 3.501032 9.284215 39 H 6.693356 8.802301 4.902856 3.502478 7.593086 40 H 5.181572 7.315339 2.533586 5.655763 6.304035 41 H 4.209769 4.657217 4.971705 10.774475 4.643714 42 H 7.133220 6.300359 8.320420 14.988215 7.151486 43 H 6.720981 6.105850 7.482692 14.762878 6.982964 44 H 3.280792 3.962985 4.100757 11.018352 4.132999 45 H 2.545774 4.197885 2.793166 9.263435 3.769967 46 H 5.694850 7.062212 3.013244 9.679980 6.748484 47 H 6.685057 7.989907 3.477155 10.572381 7.805411 48 H 6.124977 7.019450 4.197188 11.366883 7.046052 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433199 1.562860 0.000000 14 C 4.838767 2.559274 1.576439 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497376 2.990700 2.542084 1.510920 2.493442 17 C 7.263728 4.823934 4.851661 3.934719 4.694195 18 C 6.744535 4.424231 4.305930 3.689101 4.368501 19 C 10.488745 9.019743 8.974957 8.950927 9.297728 20 C 7.473936 5.407825 5.320493 4.953714 5.501848 21 C 8.473507 6.465708 6.576511 6.173088 6.794146 22 C 9.361292 7.545885 7.644047 7.372995 7.912789 23 C 9.365200 7.729199 7.673917 7.571865 7.966103 24 C 8.470733 6.870695 6.631785 6.620991 6.902954 25 C 7.484918 5.668298 5.373374 5.256142 5.590726 26 C 3.365979 2.533888 1.531943 2.554487 3.017649 27 C 3.821162 3.609192 2.547221 3.641885 3.685324 28 C 4.482415 4.751568 3.823168 4.789496 4.675414 29 C 4.765624 5.112378 4.369459 5.147142 5.114747 30 C 4.402607 4.417966 3.863469 4.443401 4.654206 31 C 3.701407 3.128132 2.571834 3.145058 3.634005 32 H 3.139707 4.480278 5.250623 6.680194 7.698007 33 H 1.080511 2.872019 3.647863 4.916450 5.989244 34 H 4.465759 2.679724 1.935993 2.488715 3.092131 35 H 4.932236 2.749427 2.174834 1.092428 2.157862 36 H 8.175654 5.780227 5.909710 4.970321 5.692743 37 H 8.715743 6.627972 6.874037 6.342253 7.070285 38 H 10.200563 8.411547 8.608162 8.304076 8.889104 39 H 8.717496 7.318014 6.965465 7.093163 7.244566 40 H 6.929813 5.170143 4.649828 4.631047 4.823965 41 H 4.126595 3.853940 2.742972 3.884709 3.841134 42 H 5.596200 6.160330 5.452948 6.196982 6.076606 43 H 5.029169 5.095210 4.710457 5.115949 5.363929 44 H 2.719550 1.090368 2.194280 2.818401 4.239856 45 H 3.304786 1.090119 2.184135 2.749232 4.203617 46 H 6.161018 4.254648 2.808620 2.179128 1.092196 47 H 6.900690 4.732243 3.531412 2.177397 1.092995 48 H 5.943911 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446041 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764414 6.629030 5.716154 0.000000 20 C 3.609981 2.541620 1.473681 4.242543 0.000000 21 C 4.741507 3.034677 2.509772 3.726721 1.406872 22 C 5.999791 4.415928 3.784333 2.458814 2.431370 23 C 6.349157 5.222097 4.284307 1.431853 2.810691 24 C 5.561055 4.958454 3.775826 2.458894 2.431559 25 C 4.174459 3.776076 2.495695 3.727732 1.406163 26 C 3.889938 6.286605 5.797211 10.345432 6.806994 27 C 4.901094 7.280939 6.598773 10.584966 7.418102 28 C 6.155812 8.573594 7.952175 11.924053 8.799539 29 C 6.608618 9.035028 8.600665 12.975989 9.599153 30 C 5.901141 8.261668 8.009320 12.791867 9.143563 31 C 4.558161 6.898917 6.654540 11.545709 7.811818 32 H 6.836517 8.042232 7.168862 9.064459 7.283677 33 H 5.769970 7.660526 7.279633 11.393877 8.157074 34 H 2.451588 4.216960 3.201999 7.138946 3.812417 35 H 2.123252 4.280221 4.347701 9.831762 5.720281 36 H 3.504228 1.079797 2.215941 6.624355 2.944989 37 H 4.849985 2.744611 2.735407 4.590688 2.165858 38 H 6.886906 5.076406 4.656593 2.681476 3.413559 39 H 6.200224 5.897314 4.644296 2.681924 3.413841 40 H 3.795744 4.049502 2.697423 4.599695 2.155356 41 H 4.922532 7.183519 6.326154 9.827080 6.959295 42 H 7.671831 10.100496 9.676147 13.993976 10.668849 43 H 6.543749 8.819428 8.708167 13.683688 9.917440 44 H 3.388390 5.158757 5.030614 9.923691 6.156592 45 H 2.580803 3.967810 3.577862 8.172741 4.522188 46 H 2.783128 4.824296 4.216840 8.614750 5.114925 47 H 2.696534 4.494985 4.406921 9.460742 5.595548 48 H 3.447991 5.727021 5.425930 10.280203 6.552046 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795123 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090597 9.133356 9.083683 7.964550 6.750901 27 C 8.760517 9.670558 9.421605 8.189352 7.101247 28 C 10.145249 11.056401 10.784019 9.530288 8.465723 29 C 10.908867 11.919538 11.773432 10.574176 9.428335 30 C 10.388054 11.498210 11.514801 10.410049 9.175527 31 C 9.031019 10.164066 10.241034 9.188094 7.922487 32 H 8.084550 8.544743 8.264904 7.476326 6.954674 33 H 9.179144 10.152686 10.219228 9.312738 8.246850 34 H 5.152207 6.045595 5.885618 4.756692 3.562836 35 H 6.829081 8.100711 8.429475 7.565749 6.187639 36 H 2.934083 4.259319 5.289398 5.302432 4.303511 37 H 1.084400 2.134039 3.394675 3.879314 3.408115 38 H 2.148500 1.084262 2.162189 3.414703 3.879527 39 H 3.879528 3.414956 2.161182 1.084409 2.149756 40 H 3.401757 3.878568 3.399524 2.143426 1.083302 41 H 8.318966 9.114680 8.734477 7.450399 6.463634 42 H 11.985479 12.985517 12.810879 11.591194 10.466910 43 H 11.115662 12.278088 12.377884 11.319092 10.051821 44 H 7.135743 8.295724 8.602798 7.813231 6.572169 45 H 5.480159 6.577937 6.864861 6.129114 4.936272 46 H 6.472259 7.462496 7.346204 6.188206 4.956407 47 H 6.791422 7.951234 8.113974 7.150581 5.836778 48 H 7.859371 8.965623 8.970680 7.856469 6.571643 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647832 5.643340 6.458020 7.211794 7.216141 33 H 3.240524 3.801450 4.218507 4.190530 3.677344 34 H 3.210517 3.628235 5.015716 5.901956 5.657551 35 H 2.779596 4.059117 5.017338 5.077702 4.123387 36 H 7.339694 8.356221 9.643596 10.074245 9.256235 37 H 8.399583 9.209623 10.580972 11.231559 10.587022 38 H 10.114321 10.697153 12.085311 12.919100 12.451567 39 H 8.180065 8.220475 9.508338 10.644619 10.622092 40 H 5.925605 6.159525 7.502103 8.514115 8.353444 41 H 2.152338 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763321 4.020538 4.963375 5.023063 4.082873 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342922 3.674582 4.752097 5.456899 5.238691 47 H 4.027024 4.747839 5.658070 5.979297 5.423449 48 H 2.687760 3.215555 3.949051 4.255601 3.864477 31 32 33 34 35 31 C 0.000000 32 H 6.481640 0.000000 33 H 3.160470 4.169405 0.000000 34 H 4.452843 5.084249 5.046313 0.000000 35 H 2.851772 7.157485 4.801939 3.491172 0.000000 36 H 7.895831 8.848144 8.574269 5.258632 5.223334 37 H 9.207483 8.548093 9.352546 5.685987 6.846314 38 H 11.101461 9.311067 10.992816 7.071249 8.969736 39 H 9.476492 7.514419 9.589176 5.034567 8.100099 40 H 7.159024 6.564896 7.659153 2.766905 5.645206 41 H 3.373570 5.320472 4.367599 3.192642 4.540824 42 H 3.394388 7.989667 4.955162 6.955436 6.084018 43 H 2.138657 7.997433 4.152341 6.577425 4.593857 44 H 2.832184 5.172516 2.673087 3.655813 2.563620 45 H 4.125031 4.623653 3.787017 2.567280 3.040485 46 H 4.264038 7.492217 6.346232 2.675261 3.066905 47 H 4.446275 8.655808 6.894477 3.900005 2.515248 48 H 3.082120 7.938088 5.820991 3.767113 2.478389 36 37 38 39 40 36 H 0.000000 37 H 2.307561 0.000000 38 H 4.715636 2.456807 0.000000 39 H 6.316999 4.963694 4.310966 0.000000 40 H 4.778296 4.305648 4.962819 2.471792 0.000000 41 H 8.259976 8.878054 10.162989 7.379385 5.476374 42 H 11.135734 12.313823 13.990461 11.620715 9.532741 43 H 9.764865 11.231734 13.200233 11.583633 9.271848 44 H 6.048184 7.156769 9.107895 8.320592 6.121538 45 H 4.872235 5.595799 7.402219 6.688265 4.610403 46 H 5.834785 6.905340 8.485113 6.414753 4.083653 47 H 5.385387 6.973106 8.876247 7.571445 5.188469 48 H 6.721949 8.137266 9.952479 8.122126 5.739103 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527148 0.000000 44 H 4.507460 6.023808 4.558000 0.000000 45 H 4.587583 7.222295 6.105943 1.770762 0.000000 46 H 3.520452 6.409381 6.070507 4.785337 4.436931 47 H 4.920131 6.891213 6.000114 4.917746 4.848339 48 H 3.580917 5.150102 4.557078 4.432704 4.762481 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268771 0.0712133 0.0648096 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 3103.0265672729 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000036 0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 3187 1684. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 3667 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000252 0.000002206 0.000001529 2 9 0.000000452 0.000002175 0.000001484 3 9 -0.000001934 -0.000000695 -0.000000951 4 8 -0.000000521 -0.000000292 -0.000000428 5 7 0.000001726 -0.000000481 0.000000108 6 7 0.000002195 -0.000001384 -0.000000518 7 7 0.000002651 -0.000001418 -0.000000538 8 7 -0.000000498 0.000000455 0.000000021 9 7 -0.000000103 -0.000003547 -0.000002319 10 6 0.000002533 -0.000002256 -0.000000675 11 6 0.000002074 -0.000000894 0.000000052 12 6 0.000001338 0.000000465 0.000000343 13 6 0.000000037 0.000000493 0.000000376 14 6 -0.000000642 0.000001547 0.000000845 15 6 -0.000002104 0.000001591 0.000000595 16 6 -0.000000354 0.000001250 0.000000685 17 6 0.000000196 0.000001431 0.000001061 18 6 0.000000023 0.000000600 0.000000478 19 6 -0.000000169 -0.000002825 -0.000001968 20 6 -0.000000084 -0.000000328 -0.000000112 21 6 0.000000562 -0.000000383 -0.000000063 22 6 0.000000604 -0.000001201 -0.000000695 23 6 -0.000000065 -0.000002013 -0.000001196 24 6 -0.000000725 -0.000001965 -0.000001473 25 6 -0.000000427 -0.000001255 -0.000000945 26 6 -0.000000418 0.000000602 0.000000263 27 6 -0.000001053 -0.000000138 -0.000000364 28 6 -0.000001670 0.000000070 -0.000000080 29 6 -0.000001067 0.000000868 0.000000221 30 6 -0.000000507 0.000001567 0.000000851 31 6 -0.000000257 0.000001366 0.000000861 32 1 0.000002845 -0.000002808 -0.000001238 33 1 0.000002259 0.000000055 0.000000461 34 1 -0.000000458 -0.000000487 -0.000000295 35 1 -0.000000279 0.000002034 0.000001300 36 1 0.000000656 0.000001714 0.000001273 37 1 0.000001116 0.000000253 0.000000386 38 1 0.000001007 -0.000001172 -0.000000574 39 1 -0.000001122 -0.000002635 -0.000001941 40 1 -0.000001085 -0.000001168 -0.000000958 41 1 -0.000001409 -0.000000692 -0.000000742 42 1 -0.000001408 0.000000914 0.000000328 43 1 -0.000000292 0.000002216 0.000001405 44 1 0.000001571 0.000001001 0.000001061 45 1 0.000001508 0.000000305 0.000000435 46 1 -0.000002379 0.000000911 0.000000095 47 1 -0.000002305 0.000002235 0.000000919 48 1 -0.000002270 0.000001713 0.000000636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003547 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 23 out of a maximum of 270 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 21 22 23 DE= -1.07D-10 DEPred=-1.11D-11 R= 9.59D+00 Trust test= 9.59D+00 RLast= 6.37D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00144 0.00228 0.00241 0.00378 0.00447 Eigenvalues --- 0.00810 0.00909 0.01269 0.01422 0.01579 Eigenvalues --- 0.01740 0.01822 0.01953 0.01996 0.02018 Eigenvalues --- 0.02082 0.02093 0.02105 0.02125 0.02132 Eigenvalues --- 0.02143 0.02159 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02240 0.02415 Eigenvalues --- 0.02439 0.02517 0.03133 0.04372 0.04561 Eigenvalues --- 0.04844 0.05104 0.05342 0.05470 0.05548 Eigenvalues --- 0.05758 0.05897 0.06610 0.06868 0.07019 Eigenvalues --- 0.07385 0.08060 0.08387 0.09736 0.12424 Eigenvalues --- 0.14456 0.14772 0.15790 0.15927 0.15967 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16011 Eigenvalues --- 0.16024 0.16073 0.16151 0.17205 0.18052 Eigenvalues --- 0.18998 0.19639 0.20346 0.21746 0.22020 Eigenvalues --- 0.22254 0.22822 0.23017 0.23435 0.23515 Eigenvalues --- 0.23927 0.24167 0.24595 0.24857 0.24939 Eigenvalues --- 0.24987 0.25188 0.25341 0.25753 0.26416 Eigenvalues --- 0.27032 0.28121 0.28740 0.29412 0.29836 Eigenvalues --- 0.31848 0.33356 0.33977 0.34353 0.34389 Eigenvalues --- 0.34524 0.34798 0.34874 0.35116 0.35342 Eigenvalues --- 0.35384 0.35414 0.35462 0.35474 0.35521 Eigenvalues --- 0.35714 0.35866 0.36011 0.36190 0.36958 Eigenvalues --- 0.37525 0.38843 0.40552 0.41326 0.41659 Eigenvalues --- 0.42457 0.43286 0.43665 0.44825 0.45341 Eigenvalues --- 0.46085 0.46219 0.46299 0.46701 0.47019 Eigenvalues --- 0.47432 0.48544 0.48668 0.49783 0.50083 Eigenvalues --- 0.51354 0.51774 0.52833 0.54037 0.57740 Eigenvalues --- 0.63202 0.65402 1.25386 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.88920852D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71380 0.35384 -0.05500 -0.03397 0.02133 Iteration 1 RMS(Cart)= 0.00002467 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50558 0.00000 0.00000 0.00000 0.00000 2.50558 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86059 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78752 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89238 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92541 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90626 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92901 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89754 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92680 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89558 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10341 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06796 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11446 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11485 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82507 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 -0.00001 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53689 0.00000 0.00001 0.00000 0.00000 -1.53688 D15 2.60252 0.00000 0.00001 0.00000 0.00001 2.60253 D16 0.56590 0.00000 0.00001 0.00000 0.00001 0.56590 D17 1.58467 0.00000 0.00001 0.00000 0.00000 1.58467 D18 -0.55911 0.00000 0.00001 0.00000 0.00000 -0.55910 D19 -2.59573 0.00000 0.00001 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00000 0.00000 0.94378 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13737 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13796 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35855 0.00000 0.00001 0.00000 0.00000 2.35856 D64 -0.81412 0.00000 0.00001 0.00000 0.00001 -0.81411 D65 -1.76581 0.00000 0.00001 -0.00001 0.00000 -1.76580 D66 1.34471 0.00000 0.00001 0.00000 0.00001 1.34472 D67 0.29955 0.00000 0.00001 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00001 0.00000 0.00001 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88860 0.00000 -0.00001 -0.00003 -0.00004 2.88856 D74 -0.25490 0.00000 -0.00001 -0.00003 -0.00004 -0.25494 D75 -0.26689 0.00000 -0.00001 -0.00003 -0.00004 -0.26693 D76 2.87280 0.00000 -0.00001 -0.00003 -0.00004 2.87276 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02786 0.00000 0.00000 0.00000 -0.00001 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11561 0.00000 0.00000 0.00000 -0.00001 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01399 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13264 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-9.911575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977089 7.982180 6.709758 2 9 0 -1.990111 10.824606 2.785429 3 9 0 2.388418 9.336428 -0.083391 4 8 0 1.104697 8.427041 4.470755 5 7 0 1.120830 11.247549 5.075315 6 7 0 2.165619 10.973352 5.904752 7 7 0 2.660507 12.732317 4.557306 8 7 0 -0.490532 7.369509 6.505442 9 7 0 3.756808 4.161625 12.007696 10 6 0 3.056704 11.888665 5.552736 11 6 0 1.438726 12.295446 4.284538 12 6 0 -0.095050 10.449786 5.109888 13 6 0 -0.041607 9.199787 4.173311 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371850 7.107131 3.452811 16 6 0 -1.471208 7.890638 5.817868 17 6 0 -2.190307 7.270963 8.072201 18 6 0 -0.870221 7.017310 7.791488 19 6 0 2.973716 4.646859 11.295702 20 6 0 0.117824 6.414450 8.703662 21 6 0 -0.128028 6.321268 10.085748 22 6 0 0.801039 5.740992 10.937768 23 6 0 2.010334 5.243327 10.420302 24 6 0 2.271070 5.336904 9.042640 25 6 0 1.332239 5.916602 8.199044 26 6 0 0.080751 9.646614 2.713099 27 6 0 1.194245 9.282173 1.947504 28 6 0 1.298616 9.705648 0.628665 29 6 0 0.330748 10.490359 0.015434 30 6 0 -0.784674 10.861523 0.765545 31 6 0 -0.886425 10.438114 2.083538 32 1 0 4.022493 11.953883 6.035321 33 1 0 0.761070 12.702901 3.548150 34 1 0 0.928473 7.982554 5.324552 35 1 0 -2.204464 8.973596 4.145223 36 1 0 -2.740873 7.066635 8.978340 37 1 0 -1.045692 6.718917 10.504902 38 1 0 0.600996 5.677552 12.001527 39 1 0 3.202661 4.953561 8.641229 40 1 0 1.532104 5.980212 7.136240 41 1 0 1.970830 8.670225 2.386257 42 1 0 0.448080 10.800203 -1.016440 43 1 0 -1.573781 11.472513 0.342442 44 1 0 -0.935135 11.090028 4.839239 45 1 0 -0.223195 10.126112 6.142929 46 1 0 -0.492913 6.482276 3.625780 47 1 0 -2.267275 6.509838 3.642790 48 1 0 -1.382108 7.413069 2.404273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945086 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676753 4.262216 4.818213 0.000000 5 N 5.488805 3.885925 5.645477 2.884617 0.000000 6 N 6.003549 5.198308 6.211845 3.108956 1.361887 7 N 7.679801 5.329837 5.756923 4.578584 2.200789 8 N 2.569061 5.293858 7.454519 2.793400 4.436321 9 N 9.381373 12.746475 13.222915 9.057204 10.257515 10 C 7.280522 5.853252 6.223058 4.118721 2.094415 11 C 6.632148 4.020899 5.360644 3.887262 1.350731 12 C 4.117622 3.022393 5.863218 2.437084 1.454643 13 C 4.066102 2.891873 4.903387 1.414079 2.521547 14 C 2.865603 3.022166 5.905086 2.454326 3.876218 15 C 3.734998 3.827175 5.622642 2.985240 5.097944 16 C 1.752578 4.251248 7.198047 2.955964 4.305681 17 C 1.726588 6.373258 9.578338 5.016371 5.979815 18 C 2.557344 6.388293 8.832370 4.112774 5.407107 19 C 8.219935 11.628796 12.321461 8.022650 9.257187 20 C 4.001490 7.675829 9.534456 4.789775 6.126155 21 C 4.719437 8.777361 10.901150 6.122257 7.136689 22 C 6.096986 10.004713 11.700977 7.009231 8.049397 23 C 6.792926 10.268667 11.279361 6.808327 8.087694 24 C 6.323211 9.350146 9.964658 5.640169 7.210995 25 C 5.005487 8.027064 9.022719 4.500469 6.182344 26 C 5.300379 2.383562 3.638942 2.371746 3.037239 27 C 6.462901 3.636117 2.356592 2.665721 3.694766 28 C 7.630970 4.088940 1.353150 4.053899 4.709752 29 C 7.876974 3.629185 2.361213 4.970530 5.176868 30 C 6.959237 2.352525 3.621480 4.819233 4.728010 31 C 5.639540 1.363874 4.078466 3.702403 3.692558 32 H 8.076103 6.927372 6.852730 4.837356 3.136905 33 H 6.801089 3.417416 5.212436 4.387740 2.140025 34 H 4.143937 4.800265 5.762835 0.978567 3.280139 35 H 2.855993 2.306779 6.253591 3.369754 4.134430 36 H 2.457740 7.282729 10.657231 6.079263 6.901188 37 H 4.441761 8.794252 11.434878 6.629690 7.394778 38 H 6.790936 10.869336 12.752548 8.032803 8.903230 39 H 7.147896 9.783887 9.797525 5.818880 7.527552 40 H 4.952029 7.402954 8.007530 3.643413 5.671102 41 H 6.606661 4.526561 2.591789 2.270342 3.820488 42 H 8.908825 4.516589 2.603484 6.014345 6.145094 43 H 7.395567 2.561503 4.521417 5.787237 5.450836 44 H 4.162588 2.324126 6.193012 3.374640 2.075460 45 H 3.535770 3.857809 6.797880 2.728791 2.050323 46 H 4.234592 4.669435 5.496017 2.654893 5.235757 47 H 3.475330 4.407847 6.599206 3.966282 5.998107 48 H 4.626560 3.486192 4.909649 3.388612 5.301169 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517041 6.517974 0.000000 9 N 9.283180 11.409073 7.655405 0.000000 10 C 1.325046 1.363672 5.823514 10.092760 0.000000 11 C 2.213910 1.325898 5.737535 11.453371 2.095627 12 C 2.452867 3.620551 3.404715 10.097403 3.492856 13 C 3.318926 4.464038 2.998380 10.059255 4.328096 14 C 4.646834 5.948206 2.487706 10.083236 5.775462 15 C 5.785618 7.008746 3.188122 10.400250 6.847251 16 C 4.768352 6.488600 1.306162 8.919174 6.046197 17 C 6.113887 8.106248 2.313802 7.779736 7.429805 18 C 5.331638 7.455687 1.386406 6.880462 6.645514 19 C 8.351041 10.529896 6.508489 1.164312 9.242960 20 C 5.728085 7.973264 2.472732 5.406854 6.966519 21 C 6.662089 8.912976 3.748174 4.842509 7.854083 22 C 7.387213 9.646063 4.895481 3.517914 8.478236 23 C 7.297088 9.533227 5.108925 2.596165 8.303530 24 C 6.451900 8.658060 4.265595 3.518559 7.464732 25 C 5.615071 7.840952 2.881271 4.843997 6.755906 26 C 4.036528 4.424681 4.460207 11.401230 4.684723 27 C 4.411742 4.567766 5.222218 11.575587 4.822889 28 C 5.495077 5.142927 6.572299 12.894234 5.665944 29 C 6.187415 5.575191 7.248063 13.985890 6.328335 30 C 5.926904 5.454044 6.725110 13.852785 6.223216 31 C 4.919668 4.895265 5.396879 12.627068 5.448643 32 H 2.103918 2.155341 6.450186 9.821361 1.081614 33 H 3.243096 2.151075 6.225525 12.389179 3.154566 34 H 3.288166 5.113595 1.945225 8.201427 4.454115 35 H 5.117870 6.161634 3.328857 10.977719 6.177266 36 H 6.984486 8.990016 3.357230 7.735370 8.282430 37 H 7.040889 9.234218 4.089884 5.644656 8.251054 38 H 8.225825 10.460770 5.853298 3.501032 9.284144 39 H 6.693403 8.802352 4.902863 3.502477 7.593139 40 H 5.181636 7.315403 2.533597 5.655763 6.304103 41 H 4.209768 4.657220 4.971705 10.774474 4.643713 42 H 7.133219 6.300360 8.320418 14.988213 7.151485 43 H 6.720979 6.105847 7.482689 14.762873 6.982961 44 H 3.280794 3.962983 4.100752 11.018343 4.132999 45 H 2.545777 4.197885 2.793160 9.263424 3.769969 46 H 5.694847 7.062210 3.013245 9.679984 6.748481 47 H 6.685057 7.989907 3.477158 10.572386 7.805411 48 H 6.124977 7.019450 4.197189 11.366886 7.046051 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838766 2.559274 1.576439 0.000000 15 C 5.959003 3.943280 2.582223 1.543028 0.000000 16 C 5.497376 2.990699 2.542084 1.510919 2.493441 17 C 7.263725 4.823931 4.851661 3.934720 4.694196 18 C 6.744528 4.424224 4.305927 3.689101 4.368503 19 C 10.488732 9.019733 8.974952 8.950927 9.297732 20 C 7.473925 5.407815 5.320488 4.953714 5.501852 21 C 8.473462 6.465673 6.576491 6.173082 6.794154 22 C 9.361249 7.545853 7.644029 7.372991 7.912797 23 C 9.365186 7.729189 7.673912 7.571864 7.966107 24 C 8.470752 6.870708 6.631794 6.620995 6.902953 25 C 7.484942 5.668315 5.373386 5.256147 5.590723 26 C 3.365981 2.533888 1.531943 2.554486 3.017648 27 C 3.821167 3.609193 2.547222 3.641885 3.685322 28 C 4.482421 4.751569 3.823168 4.789495 4.675412 29 C 4.765628 5.112378 4.369459 5.147141 5.114746 30 C 4.402608 4.417966 3.863469 4.443400 4.654206 31 C 3.701407 3.128131 2.571833 3.145057 3.634005 32 H 3.139707 4.480279 5.250622 6.680193 7.698006 33 H 1.080512 2.872019 3.647866 4.916451 5.989247 34 H 4.465761 2.679722 1.935992 2.488713 3.092129 35 H 4.932234 2.749426 2.174834 1.092428 2.157863 36 H 8.175652 5.780226 5.909710 4.970322 5.692745 37 H 8.715672 6.627917 6.874005 6.342242 7.070296 38 H 10.200501 8.411503 8.608137 8.304069 8.889115 39 H 8.717539 7.318043 6.965485 7.093170 7.244563 40 H 6.929871 5.170186 4.649858 4.631057 4.823956 41 H 4.126601 3.853941 2.742972 3.884709 3.841133 42 H 5.596204 6.160330 5.452948 6.196981 6.076605 43 H 5.029169 5.095209 4.710456 5.115947 5.363928 44 H 2.719548 1.090368 2.194280 2.818400 4.239855 45 H 3.304786 1.090119 2.184135 2.749231 4.203616 46 H 6.161018 4.254645 2.808618 2.179127 1.092196 47 H 6.900692 4.732243 3.531413 2.177398 1.092995 48 H 5.943913 4.265972 2.849351 2.183146 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764414 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741503 3.034681 2.509772 3.726721 1.406872 22 C 5.999788 4.415930 3.784333 2.458815 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810690 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174462 3.776072 2.495695 3.727732 1.406163 26 C 3.889938 6.286605 5.797208 10.345428 6.806990 27 C 4.901094 7.280939 6.598771 10.584964 7.418099 28 C 6.155811 8.573593 7.952173 11.924051 8.799536 29 C 6.608618 9.035027 8.600663 12.975986 9.599150 30 C 5.901140 8.261667 8.009317 12.791863 9.143559 31 C 4.558160 6.898916 6.654537 11.545704 7.811814 32 H 6.836519 8.042232 7.168858 9.064444 7.283667 33 H 5.769970 7.660523 7.279627 11.393866 8.157064 34 H 2.451586 4.216957 3.201994 7.138944 3.812412 35 H 2.123252 4.280223 4.347701 9.831762 5.720281 36 H 3.504229 1.079797 2.215941 6.624350 2.944987 37 H 4.849978 2.744619 2.735406 4.590690 2.165857 38 H 6.886902 5.076409 4.656593 2.681477 3.413559 39 H 6.200229 5.897308 4.644296 2.681923 3.413841 40 H 3.795750 4.049495 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326153 9.827078 6.959292 42 H 7.671831 10.100495 9.676145 13.993974 10.668846 43 H 6.543747 8.819427 8.708163 13.683683 9.917435 44 H 3.388389 5.158755 5.030608 9.923682 6.156584 45 H 2.580802 3.967807 3.577854 8.172730 4.522177 46 H 2.783127 4.824296 4.216841 8.614754 5.114928 47 H 2.696534 4.494988 4.406924 9.460747 5.595554 48 H 3.447991 5.727023 5.425932 10.280206 6.552049 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090579 9.133339 9.083678 7.964559 6.750912 27 C 8.760501 9.670544 9.421602 8.189362 7.101258 28 C 10.145233 11.056387 10.784016 9.530298 8.465734 29 C 10.908850 11.919523 11.773429 10.574185 9.428346 30 C 10.388036 11.498193 11.514796 10.410057 9.175537 31 C 9.031000 10.164048 10.241028 9.188102 7.922497 32 H 8.084499 8.544692 8.264890 7.476353 6.954705 33 H 9.179102 10.152646 10.219216 9.312756 8.246873 34 H 5.152189 6.045579 5.885614 4.756702 3.562849 35 H 6.829075 8.100706 8.429475 7.565753 6.187644 36 H 2.934090 4.259322 5.289393 5.302422 4.303502 37 H 1.084400 2.134040 3.394676 3.879314 3.408115 38 H 2.148501 1.084263 2.162189 3.414703 3.879528 39 H 3.879529 3.414956 2.161182 1.084410 2.149756 40 H 3.401757 3.878568 3.399524 2.143426 1.083303 41 H 8.318951 9.114666 8.734475 7.450410 6.463647 42 H 11.985463 12.985502 12.810877 11.591204 10.466921 43 H 11.115643 12.278071 12.377879 11.319100 10.051830 44 H 7.135710 8.295694 8.602788 7.813243 6.572185 45 H 5.480120 6.577903 6.864850 6.129127 4.936290 46 H 6.472268 7.462505 7.346208 6.188203 4.956401 47 H 6.791439 7.951250 8.113979 7.150576 5.836770 48 H 7.859377 8.965629 8.970684 7.856468 6.571641 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389086 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386394 1.394487 0.000000 31 C 1.399374 2.384091 2.725355 2.400269 1.388068 32 H 5.647829 5.643339 6.458018 7.211791 7.216138 33 H 3.240530 3.801459 4.218516 4.190538 3.677348 34 H 3.210517 3.628236 5.015717 5.901957 5.657551 35 H 2.779594 4.059116 5.017336 5.077699 4.123385 36 H 7.339694 8.356221 9.643596 10.074246 9.256236 37 H 8.399553 9.209596 10.580945 11.231532 10.586992 38 H 10.114297 10.697131 12.085290 12.919077 12.451543 39 H 8.180085 8.220497 9.508359 10.644639 10.622111 40 H 5.925632 6.159552 7.502129 8.514139 8.353468 41 H 2.152338 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384434 2.167669 1.083981 44 H 2.763320 4.020539 4.963374 5.023062 4.082871 45 H 3.476497 4.508099 5.735835 6.163256 5.456404 46 H 3.342920 3.674580 4.752095 5.456899 5.238690 47 H 4.027024 4.747837 5.658068 5.979296 5.423450 48 H 2.687760 3.215553 3.949048 4.255601 3.864478 31 32 33 34 35 31 C 0.000000 32 H 6.481637 0.000000 33 H 3.160473 4.169404 0.000000 34 H 4.452842 5.084251 5.046316 0.000000 35 H 2.851770 7.157484 4.801938 3.491171 0.000000 36 H 7.895831 8.848145 8.574268 5.258629 5.223337 37 H 9.207452 8.548013 9.352478 5.685959 6.846301 38 H 11.101436 9.310992 10.992758 7.071228 8.969727 39 H 9.476510 7.514478 9.589217 5.034588 8.100107 40 H 7.159049 6.564968 7.659206 2.766941 5.645217 41 H 3.373570 5.320470 4.367607 3.192644 4.540823 42 H 3.394388 7.989664 4.955169 6.955436 6.084016 43 H 2.138657 7.997429 4.152342 6.577424 4.593854 44 H 2.832182 5.172517 2.673084 3.655811 2.563618 45 H 4.125030 4.623656 3.787017 2.567278 3.040484 46 H 4.264038 7.492214 6.346234 2.675257 3.066905 47 H 4.446276 8.655808 6.894480 3.900002 2.515251 48 H 3.082121 7.938086 5.820995 3.767111 2.478391 36 37 38 39 40 36 H 0.000000 37 H 2.307583 0.000000 38 H 4.715644 2.456808 0.000000 39 H 6.316987 4.963694 4.310966 0.000000 40 H 4.778283 4.305648 4.962820 2.471793 0.000000 41 H 8.259976 8.878029 10.162969 7.379408 5.476403 42 H 11.135734 12.313795 13.990439 11.620735 9.532765 43 H 9.764865 11.231702 13.200207 11.583651 9.271871 44 H 6.048185 7.156715 9.107852 8.320619 6.121577 45 H 4.872233 5.595738 7.402172 6.688293 4.610448 46 H 5.834784 6.905352 8.485126 6.414746 4.083638 47 H 5.385389 6.973131 8.876269 7.571432 5.188447 48 H 6.721951 8.137273 9.952487 8.122124 5.739097 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023807 4.557997 0.000000 45 H 4.587584 7.222296 6.105941 1.770763 0.000000 46 H 3.520450 6.409381 6.070506 4.785334 4.436928 47 H 4.920130 6.891212 6.000114 4.917746 4.848339 48 H 3.580915 5.150101 4.557079 4.432705 4.762481 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 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 3103.0268273545 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000037 0.000003 -0.000009 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3705 3591. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 4.51D-15 for 3667 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000216 0.000002253 0.000001589 2 9 0.000000330 0.000002218 0.000001497 3 9 -0.000002133 -0.000000636 -0.000000767 4 8 -0.000000431 -0.000000414 0.000000051 5 7 0.000001804 -0.000000888 0.000000301 6 7 0.000001822 -0.000001471 -0.000000655 7 7 0.000002913 -0.000001541 -0.000000240 8 7 -0.000000194 0.000000308 0.000000009 9 7 0.000000198 -0.000003747 -0.000002062 10 6 0.000002783 -0.000001784 -0.000000915 11 6 0.000002076 -0.000000639 -0.000000254 12 6 0.000001301 0.000000821 0.000000479 13 6 -0.000000148 0.000000321 0.000000170 14 6 -0.000000914 0.000001523 0.000000541 15 6 -0.000001947 0.000001356 0.000000485 16 6 -0.000000539 0.000001410 0.000000784 17 6 0.000000418 0.000001357 0.000001040 18 6 -0.000000087 0.000000686 0.000000629 19 6 -0.000000529 -0.000002549 -0.000002221 20 6 -0.000000103 -0.000000341 -0.000000368 21 6 0.000000470 -0.000000287 -0.000000033 22 6 0.000000446 -0.000001220 -0.000000387 23 6 0.000000113 -0.000002136 -0.000001249 24 6 -0.000000420 -0.000002094 -0.000001444 25 6 -0.000000710 -0.000001067 -0.000000998 26 6 -0.000000429 0.000000746 0.000000190 27 6 -0.000001347 0.000000002 -0.000000102 28 6 -0.000001158 -0.000000029 -0.000000537 29 6 -0.000001213 0.000000857 0.000000410 30 6 -0.000000719 0.000001675 0.000000853 31 6 -0.000000044 0.000001296 0.000000747 32 1 0.000002734 -0.000002903 -0.000001217 33 1 0.000002195 -0.000000058 0.000000529 34 1 -0.000000184 -0.000000453 -0.000000511 35 1 -0.000000238 0.000001866 0.000001406 36 1 0.000000591 0.000001724 0.000001187 37 1 0.000001183 0.000000176 0.000000330 38 1 0.000001019 -0.000001195 -0.000000671 39 1 -0.000001201 -0.000002573 -0.000001929 40 1 -0.000001085 -0.000001156 -0.000000924 41 1 -0.000001354 -0.000000787 -0.000000767 42 1 -0.000001386 0.000000897 0.000000296 43 1 -0.000000191 0.000002169 0.000001386 44 1 0.000001635 0.000000867 0.000001159 45 1 0.000001513 0.000000333 0.000000386 46 1 -0.000002488 0.000000955 0.000000029 47 1 -0.000002272 0.000002393 0.000000947 48 1 -0.000002296 0.000001759 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003747 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000508 RMS 0.000000092 Search for a local minimum. Step number 24 out of a maximum of 270 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 21 22 23 24 DE= 6.91D-11 DEPred=-9.91D-12 R=-6.97D+00 Trust test=-6.97D+00 RLast= 8.99D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00148 0.00230 0.00252 0.00434 0.00492 Eigenvalues --- 0.00778 0.00910 0.01338 0.01376 0.01577 Eigenvalues --- 0.01740 0.01828 0.01933 0.01991 0.02021 Eigenvalues --- 0.02082 0.02092 0.02115 0.02125 0.02138 Eigenvalues --- 0.02144 0.02162 0.02165 0.02183 0.02189 Eigenvalues --- 0.02195 0.02216 0.02226 0.02238 0.02410 Eigenvalues --- 0.02443 0.02459 0.03143 0.04373 0.04706 Eigenvalues --- 0.04854 0.05068 0.05316 0.05493 0.05540 Eigenvalues --- 0.05714 0.05921 0.06609 0.06865 0.07076 Eigenvalues --- 0.07402 0.08109 0.08387 0.09734 0.12423 Eigenvalues --- 0.14672 0.14948 0.15834 0.15928 0.15969 Eigenvalues --- 0.16000 0.16001 0.16004 0.16005 0.16015 Eigenvalues --- 0.16028 0.16036 0.16190 0.17297 0.18040 Eigenvalues --- 0.18997 0.19945 0.20178 0.21982 0.22021 Eigenvalues --- 0.22453 0.22787 0.23063 0.23302 0.23602 Eigenvalues --- 0.23864 0.24116 0.24645 0.24789 0.24932 Eigenvalues --- 0.24994 0.25122 0.25412 0.25741 0.26542 Eigenvalues --- 0.27019 0.28093 0.28692 0.29537 0.29828 Eigenvalues --- 0.31868 0.33318 0.34064 0.34344 0.34471 Eigenvalues --- 0.34555 0.34789 0.34940 0.35337 0.35383 Eigenvalues --- 0.35399 0.35421 0.35465 0.35509 0.35627 Eigenvalues --- 0.35688 0.35824 0.36000 0.36097 0.36842 Eigenvalues --- 0.37414 0.39073 0.40596 0.41275 0.41635 Eigenvalues --- 0.42475 0.43306 0.44023 0.44825 0.45031 Eigenvalues --- 0.46035 0.46203 0.46308 0.46825 0.47405 Eigenvalues --- 0.47435 0.48145 0.48627 0.49625 0.49831 Eigenvalues --- 0.51313 0.51733 0.52751 0.54112 0.57806 Eigenvalues --- 0.63298 0.65649 1.25929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-4.16448795D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.50613 0.20037 0.24785 0.03750 0.00814 Iteration 1 RMS(Cart)= 0.00001038 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50558 0.00000 0.00000 0.00000 0.00000 2.50558 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86059 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78752 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89238 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92541 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90626 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89754 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92680 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89558 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06796 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 0.00000 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53688 D15 2.60253 0.00000 0.00000 0.00000 0.00000 2.60253 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55910 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94378 0.00000 0.00000 0.00000 0.00000 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13796 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35856 0.00000 0.00000 0.00000 0.00000 2.35856 D64 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D65 -1.76580 0.00000 0.00000 0.00000 0.00000 -1.76580 D66 1.34472 0.00000 0.00000 0.00000 0.00000 1.34471 D67 0.29955 0.00000 0.00000 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88856 0.00000 0.00001 0.00000 0.00002 2.88857 D74 -0.25494 0.00000 0.00002 0.00000 0.00002 -0.25492 D75 -0.26693 0.00000 0.00001 0.00000 0.00002 -0.26691 D76 2.87276 0.00000 0.00001 0.00000 0.00002 2.87277 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02787 0.00000 0.00000 0.00000 0.00000 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000065 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.023181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982182 6.709760 2 9 0 -1.990112 10.824608 2.785429 3 9 0 2.388415 9.336426 -0.083392 4 8 0 1.104697 8.427042 4.470755 5 7 0 1.120834 11.247547 5.075312 6 7 0 2.165623 10.973349 5.904748 7 7 0 2.660513 12.732312 4.557302 8 7 0 -0.490533 7.369510 6.505444 9 7 0 3.756810 4.161629 12.007697 10 6 0 3.056710 11.888660 5.552731 11 6 0 1.438732 12.295443 4.284535 12 6 0 -0.095048 10.449787 5.109887 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339771 4.380654 15 6 0 -1.371852 7.107132 3.452813 16 6 0 -1.471208 7.890641 5.817869 17 6 0 -2.190308 7.270964 8.072202 18 6 0 -0.870222 7.017311 7.791489 19 6 0 2.973716 4.646862 11.295703 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128037 6.321250 10.085747 22 6 0 0.801030 5.740974 10.937766 23 6 0 2.010334 5.243328 10.420302 24 6 0 2.271078 5.336924 9.042644 25 6 0 1.332246 5.916620 8.199048 26 6 0 0.080750 9.646615 2.713098 27 6 0 1.194243 9.282172 1.947503 28 6 0 1.298613 9.705646 0.628664 29 6 0 0.330746 10.490357 0.015433 30 6 0 -0.784676 10.861522 0.765544 31 6 0 -0.886426 10.438114 2.083537 32 1 0 4.022499 11.953874 6.035316 33 1 0 0.761075 12.702899 3.548147 34 1 0 0.928475 7.982554 5.324552 35 1 0 -2.204465 8.973597 4.145225 36 1 0 -2.740875 7.066637 8.978341 37 1 0 -1.045709 6.718884 10.504899 38 1 0 0.600980 5.677520 12.001523 39 1 0 3.202675 4.953596 8.641234 40 1 0 1.532118 5.980244 7.136246 41 1 0 1.970827 8.670223 2.386256 42 1 0 0.448078 10.800201 -1.016440 43 1 0 -1.573782 11.472513 0.342442 44 1 0 -0.935132 11.090030 4.839240 45 1 0 -0.223191 10.126113 6.142928 46 1 0 -0.492917 6.482275 3.625781 47 1 0 -2.267279 6.509842 3.642792 48 1 0 -1.382110 7.413071 2.404275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945087 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676755 4.262217 4.818212 0.000000 5 N 5.488808 3.885926 5.645474 2.884614 0.000000 6 N 6.003551 5.198308 6.211842 3.108951 1.361887 7 N 7.679804 5.329839 5.756919 4.578581 2.200789 8 N 2.569062 5.293859 7.454519 2.793401 4.436322 9 N 9.381374 12.746475 13.222914 9.057204 10.257513 10 C 7.280524 5.853254 6.223054 4.118716 2.094415 11 C 6.632151 4.020900 5.360641 3.887259 1.350731 12 C 4.117625 3.022394 5.863217 2.437084 1.454642 13 C 4.066103 2.891873 4.903387 1.414080 2.521546 14 C 2.865603 3.022167 5.905086 2.454327 3.876218 15 C 3.734998 3.827176 5.622642 2.985241 5.097943 16 C 1.752578 4.251249 7.198047 2.955966 4.305682 17 C 1.726588 6.373259 9.578338 5.016373 5.979818 18 C 2.557344 6.388294 8.832370 4.112776 5.407108 19 C 8.219935 11.628796 12.321460 8.022649 9.257185 20 C 4.001489 7.675831 9.534457 4.789776 6.126156 21 C 4.719436 8.777368 10.901156 6.122265 7.136703 22 C 6.096986 10.004719 11.700982 7.009237 8.049409 23 C 6.792926 10.268668 11.279361 6.808328 8.087693 24 C 6.323212 9.350142 9.964653 5.640163 7.210982 25 C 5.005487 8.027059 9.022714 4.500462 6.182330 26 C 5.300380 2.383562 3.638942 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176867 30 C 6.959237 2.352525 3.621480 4.819234 4.728010 31 C 5.639541 1.363874 4.078466 3.702404 3.692558 32 H 8.076105 6.927373 6.852726 4.837351 3.136905 33 H 6.801092 3.417418 5.212433 4.387737 2.140025 34 H 4.143940 4.800267 5.762833 0.978566 3.280137 35 H 2.855992 2.306781 6.253591 3.369755 4.134431 36 H 2.457739 7.282730 10.657231 6.079265 6.901191 37 H 4.441761 8.794265 11.434887 6.629702 7.394804 38 H 6.790936 10.869345 12.752556 8.032812 8.903249 39 H 7.147897 9.783878 9.797516 5.818869 7.527529 40 H 4.952030 7.402944 8.007520 3.643398 5.671075 41 H 6.606661 4.526561 2.591789 2.270342 3.820486 42 H 8.908826 4.516589 2.603484 6.014345 6.145093 43 H 7.395568 2.561503 4.521417 5.787237 5.450837 44 H 4.162590 2.324128 6.193013 3.374640 2.075461 45 H 3.535774 3.857811 6.797879 2.728790 2.050322 46 H 4.234591 4.669437 5.496019 2.654896 5.235757 47 H 3.475329 4.407845 6.599205 3.966283 5.998106 48 H 4.626559 3.486192 4.909648 3.388612 5.301167 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517975 0.000000 9 N 9.283177 11.409069 7.655404 0.000000 10 C 1.325046 1.363672 5.823514 10.092756 0.000000 11 C 2.213910 1.325898 5.737536 11.453369 2.095627 12 C 2.452867 3.620551 3.404716 10.097402 3.492856 13 C 3.318925 4.464038 2.998381 10.059255 4.328095 14 C 4.646833 5.948206 2.487706 10.083235 5.775461 15 C 5.785616 7.008746 3.188122 10.400250 6.847250 16 C 4.768352 6.488601 1.306162 8.919174 6.046198 17 C 6.113889 8.106251 2.313802 7.779737 7.429808 18 C 5.331640 7.455689 1.386406 6.880462 6.645515 19 C 8.351038 10.529893 6.508488 1.164312 9.242956 20 C 5.728086 7.973266 2.472732 5.406854 6.966520 21 C 6.662105 8.912992 3.748176 4.842509 7.854100 22 C 7.387227 9.646077 4.895482 3.517914 8.478250 23 C 7.297087 9.533225 5.108924 2.596165 8.303528 24 C 6.451883 8.658044 4.265594 3.518559 7.464714 25 C 5.615054 7.840935 2.881269 4.843998 6.755888 26 C 4.036527 4.424680 4.460207 11.401230 4.684722 27 C 4.411740 4.567764 5.222219 11.575587 4.822887 28 C 5.495075 5.142925 6.572300 12.894233 5.665942 29 C 6.187414 5.575190 7.248063 13.985890 6.328334 30 C 5.926904 5.454045 6.725111 13.852785 6.223216 31 C 4.919668 4.895266 5.396880 12.627068 5.448643 32 H 2.103917 2.155341 6.450185 9.821355 1.081614 33 H 3.243096 2.151075 6.225525 12.389177 3.154566 34 H 3.288163 5.113592 1.945228 8.201425 4.454112 35 H 5.117871 6.161636 3.328857 10.977718 6.177267 36 H 6.984490 8.990020 3.357230 7.735372 8.282433 37 H 7.040917 9.234247 4.089888 5.644656 8.251085 38 H 8.225847 10.460793 5.853300 3.501032 9.284168 39 H 6.693374 8.802322 4.902860 3.502478 7.593107 40 H 5.181603 7.315371 2.533592 5.655762 6.304068 41 H 4.209765 4.657217 4.971705 10.774473 4.643710 42 H 7.133218 6.300359 8.320419 14.988212 7.151484 43 H 6.720980 6.105849 7.482690 14.762873 6.982962 44 H 3.280794 3.962985 4.100752 11.018341 4.133000 45 H 2.545775 4.197885 2.793161 9.263422 3.769968 46 H 5.694846 7.062210 3.013245 9.679984 6.748480 47 H 6.685055 7.989906 3.477158 10.572388 7.805409 48 H 6.124974 7.019448 4.197189 11.366886 7.046049 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838767 2.559275 1.576439 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493441 17 C 7.263728 4.823934 4.851662 3.934720 4.694196 18 C 6.744529 4.424226 4.305928 3.689101 4.368503 19 C 10.488730 9.019732 8.974952 8.950926 9.297732 20 C 7.473926 5.407817 5.320489 4.953714 5.501852 21 C 8.473477 6.465685 6.576498 6.173084 6.794152 22 C 9.361262 7.545863 7.644035 7.372992 7.912795 23 C 9.365186 7.729189 7.673912 7.571864 7.966107 24 C 8.470738 6.870698 6.631789 6.620993 6.902955 25 C 7.484927 5.668305 5.373380 5.256145 5.590726 26 C 3.365980 2.533888 1.531943 2.554487 3.017648 27 C 3.821164 3.609192 2.547221 3.641885 3.685322 28 C 4.482418 4.751569 3.823168 4.789495 4.675412 29 C 4.765627 5.112378 4.369459 5.147142 5.114746 30 C 4.402609 4.417967 3.863469 4.443400 4.654206 31 C 3.701407 3.128132 2.571834 3.145057 3.634005 32 H 3.139707 4.480278 5.250621 6.680192 7.698004 33 H 1.080511 2.872019 3.647866 4.916452 5.989247 34 H 4.465759 2.679723 1.935993 2.488716 3.092131 35 H 4.932236 2.749427 2.174835 1.092428 2.157862 36 H 8.175656 5.780229 5.909711 4.970322 5.692744 37 H 8.715699 6.627937 6.874017 6.342246 7.070292 38 H 10.200522 8.411518 8.608146 8.304071 8.889112 39 H 8.717514 7.318026 6.965475 7.093167 7.244566 40 H 6.929843 5.170166 4.649844 4.631053 4.823961 41 H 4.126598 3.853940 2.742972 3.884709 3.841132 42 H 5.596202 6.160330 5.452948 6.196981 6.076605 43 H 5.029170 5.095209 4.710457 5.115948 5.363929 44 H 2.719549 1.090368 2.194281 2.818401 4.239856 45 H 3.304786 1.090119 2.184134 2.749232 4.203616 46 H 6.161018 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531412 2.177397 1.092994 48 H 5.943912 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629029 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741505 3.034679 2.509772 3.726721 1.406872 22 C 5.999789 4.415929 3.784333 2.458814 2.431369 23 C 6.349157 5.222096 4.284306 1.431853 2.810690 24 C 5.561056 4.958451 3.775825 2.458894 2.431559 25 C 4.174461 3.776073 2.495694 3.727732 1.406163 26 C 3.889939 6.286606 5.797210 10.345428 6.806991 27 C 4.901095 7.280940 6.598772 10.584964 7.418100 28 C 6.155812 8.573594 7.952174 11.924051 8.799537 29 C 6.608618 9.035028 8.600664 12.975986 9.599151 30 C 5.901140 8.261668 8.009319 12.791863 9.143560 31 C 4.558161 6.898917 6.654538 11.545705 7.811815 32 H 6.836518 8.042234 7.168858 9.064439 7.283667 33 H 5.769971 7.660526 7.279629 11.393864 8.157065 34 H 2.451590 4.216960 3.201998 7.138943 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720280 36 H 3.504229 1.079797 2.215941 6.624351 2.944987 37 H 4.849981 2.744616 2.735406 4.590689 2.165857 38 H 6.886903 5.076408 4.656593 2.681476 3.413559 39 H 6.200226 5.897310 4.644296 2.681923 3.413841 40 H 3.795748 4.049498 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326154 9.827078 6.959293 42 H 7.671831 10.100496 9.676146 13.993974 10.668847 43 H 6.543748 8.819428 8.708165 13.683683 9.917437 44 H 3.388390 5.158757 5.030609 9.923680 6.156584 45 H 2.580804 3.967811 3.577856 8.172729 4.522178 46 H 2.783127 4.824295 4.216841 8.614754 5.114928 47 H 2.696534 4.494987 4.406924 9.460749 5.595554 48 H 3.447991 5.727022 5.425932 10.280205 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090586 9.133345 9.083679 7.964554 6.750907 27 C 8.760507 9.670549 9.421602 8.189358 7.101253 28 C 10.145240 11.056392 10.784017 9.530293 8.465729 29 C 10.908856 11.919529 11.773429 10.574181 9.428341 30 C 10.388042 11.498199 11.514797 10.410053 9.175532 31 C 9.031006 10.164054 10.241029 9.188098 7.922492 32 H 8.084516 8.544707 8.264886 7.476332 6.954685 33 H 9.179116 10.152658 10.219216 9.312744 8.246860 34 H 5.152196 6.045585 5.885614 4.756696 3.562842 35 H 6.829076 8.100707 8.429474 7.565751 6.187642 36 H 2.934087 4.259321 5.289395 5.302426 4.303505 37 H 1.084400 2.134039 3.394675 3.879314 3.408115 38 H 2.148500 1.084262 2.162189 3.414703 3.879528 39 H 3.879529 3.414956 2.161182 1.084409 2.149756 40 H 3.401757 3.878569 3.399524 2.143426 1.083302 41 H 8.318957 9.114672 8.734476 7.450404 6.463641 42 H 11.985469 12.985507 12.810877 11.591199 10.466916 43 H 11.115650 12.278077 12.377880 11.319095 10.051826 44 H 7.135719 8.295702 8.602787 7.813234 6.572175 45 H 5.480133 6.577913 6.864849 6.129116 4.936278 46 H 6.472265 7.462503 7.346208 6.188206 4.956405 47 H 6.791435 7.951246 8.113981 7.150582 5.836776 48 H 7.859375 8.965628 8.970683 7.856469 6.571643 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647828 5.643336 6.458016 7.211790 7.216139 33 H 3.240529 3.801457 4.218514 4.190536 3.677349 34 H 3.210517 3.628236 5.015717 5.901957 5.657552 35 H 2.779595 4.059116 5.017336 5.077700 4.123386 36 H 7.339695 8.356222 9.643597 10.074246 9.256236 37 H 8.399564 9.209607 10.580956 11.231542 10.587003 38 H 10.114306 10.697139 12.085298 12.919086 12.451552 39 H 8.180075 8.220487 9.508350 10.644630 10.622102 40 H 5.925620 6.159541 7.502118 8.514129 8.353458 41 H 2.152338 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763322 4.020539 4.963376 5.023064 4.082873 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342922 3.674582 4.752096 5.456900 5.238691 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949048 4.255600 3.864477 31 32 33 34 35 31 C 0.000000 32 H 6.481638 0.000000 33 H 3.160474 4.169404 0.000000 34 H 4.452843 5.084246 5.046315 0.000000 35 H 2.851771 7.157485 4.801940 3.491173 0.000000 36 H 7.895832 8.848148 8.574271 5.258632 5.223336 37 H 9.207464 8.548043 9.352503 5.685971 6.846306 38 H 11.101445 9.311017 10.992777 7.071236 8.969730 39 H 9.476501 7.514441 9.589194 5.034576 8.100103 40 H 7.159038 6.564930 7.659181 2.766924 5.645212 41 H 3.373569 5.320466 4.367605 3.192642 4.540823 42 H 3.394388 7.989663 4.955168 6.955436 6.084017 43 H 2.138657 7.997430 4.152343 6.577425 4.593855 44 H 2.832184 5.172517 2.673086 3.655813 2.563621 45 H 4.125031 4.623655 3.787017 2.567279 3.040486 46 H 4.264039 7.492212 6.346234 2.675260 3.066904 47 H 4.446274 8.655806 6.894479 3.900005 2.515248 48 H 3.082120 7.938083 5.820994 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307574 0.000000 38 H 4.715641 2.456808 0.000000 39 H 6.316991 4.963694 4.310966 0.000000 40 H 4.778288 4.305648 4.962820 2.471792 0.000000 41 H 8.259976 8.878039 10.162977 7.379398 5.476391 42 H 11.135735 12.313806 13.990447 11.620726 9.532755 43 H 9.764866 11.231714 13.200216 11.583643 9.271861 44 H 6.048186 7.156734 9.107864 8.320603 6.121558 45 H 4.872237 5.595761 7.402187 6.688276 4.610425 46 H 5.834783 6.905348 8.485122 6.414751 4.083646 47 H 5.385388 6.973123 8.876263 7.571441 5.188460 48 H 6.721950 8.137271 9.952485 8.122126 5.739100 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023809 4.558000 0.000000 45 H 4.587583 7.222296 6.105942 1.770762 0.000000 46 H 3.520451 6.409382 6.070508 4.785336 4.436929 47 H 4.920129 6.891211 6.000113 4.917746 4.848339 48 H 3.580914 5.150100 4.557079 4.432705 4.762480 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 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 3103.0268181058 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= -0.000011 -0.000002 0.000004 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3685 737. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3685 2400. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000185 0.000002273 0.000001509 2 9 0.000000403 0.000002147 0.000001475 3 9 -0.000002055 -0.000000662 -0.000000858 4 8 -0.000000568 -0.000000418 -0.000000339 5 7 0.000001825 -0.000000544 0.000000121 6 7 0.000001992 -0.000001407 -0.000000558 7 7 0.000002763 -0.000001510 -0.000000479 8 7 -0.000000355 0.000000497 0.000000186 9 7 -0.000000087 -0.000003564 -0.000002303 10 6 0.000002539 -0.000002076 -0.000000750 11 6 0.000002150 -0.000000723 0.000000034 12 6 0.000001350 0.000000440 0.000000496 13 6 -0.000000090 0.000000466 0.000000291 14 6 -0.000000693 0.000001405 0.000000764 15 6 -0.000002015 0.000001542 0.000000578 16 6 -0.000000298 0.000001278 0.000000751 17 6 0.000000326 0.000001480 0.000001004 18 6 0.000000012 0.000000483 0.000000383 19 6 -0.000000036 -0.000002888 -0.000001823 20 6 -0.000000045 -0.000000332 -0.000000220 21 6 0.000000564 -0.000000355 -0.000000151 22 6 0.000000505 -0.000001168 -0.000000611 23 6 -0.000000078 -0.000002007 -0.000001301 24 6 -0.000000629 -0.000001999 -0.000001509 25 6 -0.000000627 -0.000001156 -0.000000896 26 6 -0.000000462 0.000000614 0.000000270 27 6 -0.000001149 -0.000000077 -0.000000284 28 6 -0.000001420 0.000000024 -0.000000264 29 6 -0.000001145 0.000000844 0.000000304 30 6 -0.000000536 0.000001579 0.000000866 31 6 -0.000000153 0.000001404 0.000000907 32 1 0.000002823 -0.000002825 -0.000001231 33 1 0.000002187 0.000000001 0.000000453 34 1 -0.000000444 -0.000000398 -0.000000395 35 1 -0.000000281 0.000002065 0.000001299 36 1 0.000000605 0.000001733 0.000001252 37 1 0.000001096 0.000000246 0.000000381 38 1 0.000001029 -0.000001202 -0.000000568 39 1 -0.000001127 -0.000002635 -0.000001922 40 1 -0.000001089 -0.000001163 -0.000000958 41 1 -0.000001369 -0.000000736 -0.000000760 42 1 -0.000001407 0.000000916 0.000000295 43 1 -0.000000265 0.000002208 0.000001375 44 1 0.000001611 0.000001019 0.000001019 45 1 0.000001502 0.000000307 0.000000491 46 1 -0.000002404 0.000000907 0.000000072 47 1 -0.000002354 0.000002225 0.000000932 48 1 -0.000002287 0.000001742 0.000000672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003564 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000088 RMS 0.000000020 Search for a local minimum. Step number 25 out of a maximum of 270 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 21 22 24 25 DE= 2.91D-11 DEPred=-5.02D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 3.52D-05 DXMaxT set to 5.30D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00171 0.00226 0.00240 0.00436 0.00583 Eigenvalues --- 0.00815 0.00930 0.01335 0.01442 0.01582 Eigenvalues --- 0.01743 0.01842 0.01916 0.02006 0.02022 Eigenvalues --- 0.02082 0.02098 0.02114 0.02131 0.02141 Eigenvalues --- 0.02147 0.02162 0.02164 0.02188 0.02195 Eigenvalues --- 0.02216 0.02224 0.02232 0.02250 0.02325 Eigenvalues --- 0.02414 0.02446 0.03126 0.04321 0.04709 Eigenvalues --- 0.04911 0.05111 0.05256 0.05515 0.05569 Eigenvalues --- 0.05795 0.05940 0.06617 0.06929 0.07052 Eigenvalues --- 0.07401 0.08354 0.08390 0.09658 0.12396 Eigenvalues --- 0.14673 0.15353 0.15888 0.15902 0.15973 Eigenvalues --- 0.15992 0.16001 0.16004 0.16005 0.16007 Eigenvalues --- 0.16021 0.16035 0.16249 0.17186 0.17976 Eigenvalues --- 0.19039 0.19989 0.20811 0.22003 0.22149 Eigenvalues --- 0.22871 0.22929 0.23021 0.23265 0.23467 Eigenvalues --- 0.23891 0.24153 0.24604 0.24743 0.24938 Eigenvalues --- 0.24997 0.25106 0.25416 0.25723 0.26656 Eigenvalues --- 0.26979 0.27834 0.28232 0.29373 0.29853 Eigenvalues --- 0.31931 0.33554 0.34107 0.34228 0.34484 Eigenvalues --- 0.34582 0.34746 0.34970 0.35173 0.35354 Eigenvalues --- 0.35383 0.35420 0.35477 0.35493 0.35521 Eigenvalues --- 0.35727 0.35860 0.36037 0.36385 0.36940 Eigenvalues --- 0.37766 0.38548 0.40777 0.41431 0.41739 Eigenvalues --- 0.42530 0.43425 0.44331 0.44836 0.45397 Eigenvalues --- 0.45890 0.46253 0.46449 0.46849 0.47250 Eigenvalues --- 0.47453 0.48435 0.48805 0.49809 0.50568 Eigenvalues --- 0.51636 0.51762 0.52515 0.54195 0.57850 Eigenvalues --- 0.63359 0.65901 1.26042 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.64227649D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.65574 0.31411 -0.18651 0.18567 0.03099 Iteration 1 RMS(Cart)= 0.00000579 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50558 0.00000 0.00000 0.00000 0.00000 2.50558 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 0.00000 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53688 D15 2.60253 0.00000 0.00000 0.00000 0.00000 2.60253 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55910 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00828 0.00000 0.00000 0.00000 0.00000 -0.00827 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35856 0.00000 0.00000 0.00000 0.00000 2.35855 D64 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D65 -1.76580 0.00000 0.00000 0.00000 0.00000 -1.76580 D66 1.34471 0.00000 0.00000 0.00000 0.00000 1.34471 D67 0.29955 0.00000 0.00000 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88857 0.00000 -0.00001 0.00000 -0.00001 2.88857 D74 -0.25492 0.00000 -0.00001 0.00000 -0.00001 -0.25493 D75 -0.26691 0.00000 -0.00001 0.00000 -0.00001 -0.26692 D76 2.87277 0.00000 -0.00001 0.00000 -0.00001 2.87277 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02787 0.00000 0.00000 0.00000 0.00000 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.419740D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982182 6.709760 2 9 0 -1.990113 10.824607 2.785428 3 9 0 2.388417 9.336429 -0.083391 4 8 0 1.104698 8.427043 4.470756 5 7 0 1.120831 11.247548 5.075313 6 7 0 2.165621 10.973350 5.904750 7 7 0 2.660510 12.732314 4.557304 8 7 0 -0.490533 7.369509 6.505443 9 7 0 3.756809 4.161627 12.007696 10 6 0 3.056707 11.888662 5.552734 11 6 0 1.438729 12.295444 4.284536 12 6 0 -0.095050 10.449787 5.109887 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371850 7.107131 3.452812 16 6 0 -1.471208 7.890639 5.817869 17 6 0 -2.190307 7.270965 8.072202 18 6 0 -0.870222 7.017311 7.791489 19 6 0 2.973716 4.646860 11.295702 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128032 6.321260 10.085747 22 6 0 0.801034 5.740984 10.937767 23 6 0 2.010334 5.243327 10.420302 24 6 0 2.271073 5.336913 9.042642 25 6 0 1.332242 5.916610 8.199046 26 6 0 0.080750 9.646615 2.713098 27 6 0 1.194244 9.282173 1.947504 28 6 0 1.298615 9.705648 0.628664 29 6 0 0.330746 10.490358 0.015433 30 6 0 -0.784676 10.861522 0.765544 31 6 0 -0.886426 10.438114 2.083537 32 1 0 4.022496 11.953877 6.035319 33 1 0 0.761073 12.702900 3.548149 34 1 0 0.928476 7.982555 5.324552 35 1 0 -2.204465 8.973595 4.145224 36 1 0 -2.740874 7.066637 8.978341 37 1 0 -1.045700 6.718902 10.504901 38 1 0 0.600989 5.677538 12.001525 39 1 0 3.202667 4.953576 8.641231 40 1 0 1.532110 5.980226 7.136243 41 1 0 1.970828 8.670225 2.386257 42 1 0 0.448079 10.800202 -1.016440 43 1 0 -1.573782 11.472512 0.342441 44 1 0 -0.935134 11.090029 4.839240 45 1 0 -0.223193 10.126112 6.142928 46 1 0 -0.492914 6.482275 3.625781 47 1 0 -2.267276 6.509840 3.642791 48 1 0 -1.382107 7.413069 2.404274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945086 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676754 4.262217 4.818212 0.000000 5 N 5.488806 3.885927 5.645474 2.884614 0.000000 6 N 6.003549 5.198309 6.211842 3.108951 1.361887 7 N 7.679802 5.329839 5.756919 4.578580 2.200790 8 N 2.569062 5.293859 7.454519 2.793402 4.436322 9 N 9.381373 12.746475 13.222914 9.057204 10.257514 10 C 7.280522 5.853254 6.223054 4.118716 2.094415 11 C 6.632149 4.020901 5.360641 3.887259 1.350731 12 C 4.117623 3.022394 5.863217 2.437083 1.454642 13 C 4.066102 2.891874 4.903387 1.414080 2.521546 14 C 2.865604 3.022167 5.905086 2.454328 3.876218 15 C 3.734999 3.827176 5.622642 2.985242 5.097943 16 C 1.752578 4.251249 7.198047 2.955966 4.305682 17 C 1.726588 6.373259 9.578338 5.016373 5.979816 18 C 2.557344 6.388294 8.832370 4.112775 5.407107 19 C 8.219935 11.628796 12.321460 8.022650 9.257186 20 C 4.001489 7.675830 9.534457 4.789776 6.126155 21 C 4.719436 8.777365 10.901153 6.122261 7.136696 22 C 6.096986 10.004716 11.700980 7.009234 8.049403 23 C 6.792926 10.268668 11.279361 6.808328 8.087694 24 C 6.323211 9.350145 9.964656 5.640167 7.210989 25 C 5.005487 8.027062 9.022717 4.500466 6.182338 26 C 5.300379 2.383562 3.638942 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176867 30 C 6.959237 2.352525 3.621480 4.819234 4.728011 31 C 5.639540 1.363874 4.078466 3.702404 3.692559 32 H 8.076102 6.927374 6.852726 4.837350 3.136905 33 H 6.801090 3.417419 5.212433 4.387737 2.140025 34 H 4.143940 4.800267 5.762833 0.978566 3.280137 35 H 2.855992 2.306781 6.253591 3.369755 4.134432 36 H 2.457739 7.282729 10.657231 6.079265 6.901189 37 H 4.441761 8.794258 11.434882 6.629696 7.394790 38 H 6.790936 10.869340 12.752552 8.032807 8.903239 39 H 7.147896 9.783883 9.797521 5.818875 7.527542 40 H 4.952029 7.402950 8.007526 3.643407 5.671090 41 H 6.606661 4.526561 2.591789 2.270342 3.820485 42 H 8.908826 4.516589 2.603484 6.014345 6.145093 43 H 7.395568 2.561503 4.521417 5.787237 5.450837 44 H 4.162588 2.324128 6.193013 3.374640 2.075461 45 H 3.535772 3.857811 6.797879 2.728790 2.050322 46 H 4.234592 4.669437 5.496019 2.654896 5.235757 47 H 3.475331 4.407845 6.599206 3.966284 5.998106 48 H 4.626561 3.486192 4.909648 3.388612 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517975 0.000000 9 N 9.283179 11.409071 7.655404 0.000000 10 C 1.325046 1.363672 5.823513 10.092757 0.000000 11 C 2.213910 1.325898 5.737536 11.453370 2.095627 12 C 2.452867 3.620551 3.404716 10.097403 3.492856 13 C 3.318924 4.464038 2.998381 10.059255 4.328095 14 C 4.646833 5.948206 2.487706 10.083235 5.775461 15 C 5.785616 7.008746 3.188121 10.400249 6.847250 16 C 4.768352 6.488600 1.306162 8.919174 6.046197 17 C 6.113887 8.106249 2.313802 7.779736 7.429806 18 C 5.331638 7.455688 1.386406 6.880462 6.645514 19 C 8.351039 10.529894 6.508488 1.164312 9.242957 20 C 5.728085 7.973265 2.472732 5.406854 6.966519 21 C 6.662096 8.912983 3.748175 4.842510 7.854090 22 C 7.387220 9.646069 4.895482 3.517915 8.478242 23 C 7.297087 9.533226 5.108924 2.596165 8.303529 24 C 6.451892 8.658052 4.265594 3.518559 7.464723 25 C 5.615063 7.840944 2.881270 4.843998 6.755897 26 C 4.036527 4.424680 4.460207 11.401230 4.684722 27 C 4.411740 4.567764 5.222219 11.575587 4.822887 28 C 5.495075 5.142925 6.572299 12.894234 5.665942 29 C 6.187414 5.575191 7.248063 13.985890 6.328334 30 C 5.926904 5.454046 6.725111 13.852786 6.223217 31 C 4.919668 4.895267 5.396880 12.627069 5.448644 32 H 2.103917 2.155341 6.450184 9.821356 1.081614 33 H 3.243096 2.151075 6.225526 12.389178 3.154566 34 H 3.288162 5.113592 1.945229 8.201426 4.454111 35 H 5.117871 6.161637 3.328856 10.977718 6.177268 36 H 6.984487 8.990018 3.357230 7.735371 8.282431 37 H 7.040901 9.234231 4.089886 5.644656 8.251067 38 H 8.225835 10.460780 5.853299 3.501033 9.284154 39 H 6.693390 8.802338 4.902861 3.502478 7.593124 40 H 5.181621 7.315388 2.533594 5.655762 6.304087 41 H 4.209765 4.657217 4.971705 10.774473 4.643710 42 H 7.133218 6.300360 8.320419 14.988212 7.151485 43 H 6.720980 6.105850 7.482690 14.762873 6.982963 44 H 3.280794 3.962985 4.100753 11.018342 4.133000 45 H 2.545775 4.197885 2.793161 9.263424 3.769968 46 H 5.694846 7.062210 3.013244 9.679982 6.748480 47 H 6.685055 7.989906 3.477158 10.572387 7.805409 48 H 6.124974 7.019449 4.197188 11.366884 7.046049 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838767 2.559275 1.576440 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493442 17 C 7.263726 4.823933 4.851661 3.934720 4.694196 18 C 6.744528 4.424225 4.305927 3.689101 4.368503 19 C 10.488731 9.019733 8.974952 8.950926 9.297731 20 C 7.473926 5.407816 5.320489 4.953714 5.501851 21 C 8.473469 6.465679 6.576495 6.173083 6.794153 22 C 9.361255 7.545858 7.644032 7.372991 7.912796 23 C 9.365186 7.729189 7.673912 7.571864 7.966106 24 C 8.470745 6.870704 6.631792 6.620994 6.902953 25 C 7.484935 5.668311 5.373383 5.256145 5.590723 26 C 3.365980 2.533888 1.531943 2.554487 3.017649 27 C 3.821164 3.609192 2.547221 3.641885 3.685322 28 C 4.482419 4.751569 3.823168 4.789495 4.675413 29 C 4.765627 5.112378 4.369459 5.147142 5.114746 30 C 4.402609 4.417967 3.863469 4.443401 4.654206 31 C 3.701408 3.128132 2.571834 3.145057 3.634006 32 H 3.139707 4.480278 5.250620 6.680192 7.698003 33 H 1.080511 2.872019 3.647866 4.916453 5.989247 34 H 4.465759 2.679723 1.935993 2.488716 3.092131 35 H 4.932237 2.749428 2.174835 1.092428 2.157862 36 H 8.175654 5.780227 5.909711 4.970322 5.692745 37 H 8.715684 6.627926 6.874010 6.342244 7.070294 38 H 10.200511 8.411510 8.608141 8.304070 8.889113 39 H 8.717528 7.318036 6.965481 7.093168 7.244563 40 H 6.929858 5.170178 4.649852 4.631055 4.823957 41 H 4.126597 3.853940 2.742972 3.884709 3.841132 42 H 5.596203 6.160330 5.452948 6.196981 6.076605 43 H 5.029171 5.095210 4.710457 5.115948 5.363929 44 H 2.719550 1.090368 2.194281 2.818401 4.239857 45 H 3.304786 1.090119 2.184134 2.749232 4.203616 46 H 6.161018 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531412 2.177397 1.092994 48 H 5.943912 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741504 3.034680 2.509772 3.726721 1.406872 22 C 5.999789 4.415929 3.784333 2.458815 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810690 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495694 3.727732 1.406163 26 C 3.889939 6.286606 5.797209 10.345428 6.806991 27 C 4.901095 7.280940 6.598771 10.584964 7.418100 28 C 6.155812 8.573594 7.952173 11.924051 8.799537 29 C 6.608618 9.035028 8.600664 12.975986 9.599150 30 C 5.901140 8.261668 8.009318 12.791863 9.143560 31 C 4.558161 6.898917 6.654537 11.545705 7.811815 32 H 6.836517 8.042232 7.168856 9.064440 7.283665 33 H 5.769971 7.660524 7.279628 11.393865 8.157065 34 H 2.451590 4.216960 3.201997 7.138943 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720280 36 H 3.504229 1.079797 2.215941 6.624350 2.944987 37 H 4.849979 2.744617 2.735406 4.590689 2.165857 38 H 6.886902 5.076408 4.656593 2.681477 3.413559 39 H 6.200227 5.897309 4.644295 2.681923 3.413841 40 H 3.795749 4.049496 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326153 9.827078 6.959293 42 H 7.671831 10.100496 9.676145 13.993974 10.668846 43 H 6.543748 8.819428 8.708164 13.683683 9.917436 44 H 3.388390 5.158755 5.030608 9.923681 6.156583 45 H 2.580803 3.967809 3.577855 8.172730 4.522178 46 H 2.783127 4.824296 4.216841 8.614753 5.114927 47 H 2.696534 4.494988 4.406925 9.460748 5.595554 48 H 3.447991 5.727023 5.425932 10.280204 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090583 9.133342 9.083679 7.964557 6.750910 27 C 8.760504 9.670547 9.421602 8.189361 7.101256 28 C 10.145237 11.056390 10.784017 9.530296 8.465732 29 C 10.908853 11.919526 11.773429 10.574183 9.428344 30 C 10.388039 11.498196 11.514797 10.410056 9.175535 31 C 9.031003 10.164052 10.241029 9.188101 7.922495 32 H 8.084505 8.544698 8.264887 7.476342 6.954694 33 H 9.179109 10.152652 10.219216 9.312751 8.246867 34 H 5.152193 6.045583 5.885614 4.756699 3.562846 35 H 6.829075 8.100706 8.429474 7.565751 6.187642 36 H 2.934089 4.259322 5.289394 5.302424 4.303503 37 H 1.084400 2.134039 3.394676 3.879315 3.408115 38 H 2.148500 1.084262 2.162189 3.414704 3.879528 39 H 3.879529 3.414957 2.161182 1.084409 2.149756 40 H 3.401758 3.878569 3.399524 2.143426 1.083302 41 H 8.318954 9.114669 8.734476 7.450407 6.463644 42 H 11.985466 12.985505 12.810877 11.591202 10.466919 43 H 11.115647 12.278074 12.377880 11.319098 10.051829 44 H 7.135714 8.295698 8.602788 7.813239 6.572180 45 H 5.480126 6.577908 6.864850 6.129122 4.936285 46 H 6.472266 7.462503 7.346207 6.188203 4.956402 47 H 6.791437 7.951248 8.113980 7.150578 5.836772 48 H 7.859376 8.965628 8.970682 7.856467 6.571641 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647828 5.643336 6.458016 7.211791 7.216139 33 H 3.240529 3.801457 4.218514 4.190537 3.677350 34 H 3.210518 3.628236 5.015717 5.901957 5.657552 35 H 2.779595 4.059116 5.017336 5.077700 4.123386 36 H 7.339695 8.356221 9.643597 10.074246 9.256236 37 H 8.399558 9.209601 10.580951 11.231537 10.586997 38 H 10.114301 10.697135 12.085294 12.919081 12.451547 39 H 8.180081 8.220492 9.508355 10.644635 10.622107 40 H 5.925627 6.159547 7.502124 8.514135 8.353463 41 H 2.152337 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763322 4.020539 4.963376 5.023064 4.082874 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342923 3.674582 4.752097 5.456900 5.238692 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949048 4.255600 3.864478 31 32 33 34 35 31 C 0.000000 32 H 6.481638 0.000000 33 H 3.160474 4.169404 0.000000 34 H 4.452843 5.084245 5.046315 0.000000 35 H 2.851771 7.157485 4.801941 3.491173 0.000000 36 H 7.895832 8.848145 8.574269 5.258632 5.223336 37 H 9.207458 8.548025 9.352490 5.685966 6.846303 38 H 11.101440 9.311002 10.992767 7.071232 8.969728 39 H 9.476507 7.514460 9.589207 5.034582 8.100105 40 H 7.159044 6.564949 7.659195 2.766933 5.645214 41 H 3.373569 5.320466 4.367604 3.192642 4.540823 42 H 3.394388 7.989664 4.955169 6.955436 6.084017 43 H 2.138657 7.997431 4.152345 6.577425 4.593855 44 H 2.832184 5.172517 2.673086 3.655813 2.563621 45 H 4.125031 4.623655 3.787017 2.567279 3.040486 46 H 4.264039 7.492212 6.346235 2.675260 3.066904 47 H 4.446274 8.655805 6.894480 3.900005 2.515248 48 H 3.082120 7.938083 5.820995 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307579 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316989 4.963694 4.310966 0.000000 40 H 4.778285 4.305648 4.962820 2.471792 0.000000 41 H 8.259976 8.878033 10.162973 7.379404 5.476398 42 H 11.135734 12.313800 13.990443 11.620731 9.532761 43 H 9.764866 11.231708 13.200212 11.583648 9.271867 44 H 6.048185 7.156723 9.107857 8.320612 6.121569 45 H 4.872235 5.595749 7.402179 6.688285 4.610438 46 H 5.834784 6.905350 8.485123 6.414746 4.083640 47 H 5.385389 6.973128 8.876267 7.571435 5.188452 48 H 6.721951 8.137272 9.952485 8.122123 5.739097 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023809 4.558000 0.000000 45 H 4.587583 7.222296 6.105942 1.770762 0.000000 46 H 3.520451 6.409382 6.070508 4.785337 4.436928 47 H 4.920129 6.891211 6.000113 4.917746 4.848339 48 H 3.580913 5.150100 4.557079 4.432706 4.762480 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 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 3103.0268084212 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000005 0.000002 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3705 3704. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.85D-15 for 3667 731. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000181 0.000002266 0.000001497 2 9 0.000000422 0.000002136 0.000001471 3 9 -0.000002053 -0.000000664 -0.000000858 4 8 -0.000000588 -0.000000427 -0.000000374 5 7 0.000001859 -0.000000502 0.000000066 6 7 0.000002004 -0.000001416 -0.000000519 7 7 0.000002703 -0.000001572 -0.000000490 8 7 -0.000000369 0.000000477 0.000000174 9 7 -0.000000096 -0.000003557 -0.000002306 10 6 0.000002535 -0.000002066 -0.000000750 11 6 0.000002172 -0.000000665 0.000000060 12 6 0.000001313 0.000000379 0.000000497 13 6 -0.000000120 0.000000489 0.000000284 14 6 -0.000000640 0.000001411 0.000000788 15 6 -0.000001998 0.000001567 0.000000602 16 6 -0.000000262 0.000001283 0.000000764 17 6 0.000000320 0.000001476 0.000000983 18 6 -0.000000005 0.000000510 0.000000387 19 6 -0.000000137 -0.000002828 -0.000001919 20 6 -0.000000010 -0.000000336 -0.000000225 21 6 0.000000610 -0.000000392 -0.000000113 22 6 0.000000607 -0.000001214 -0.000000682 23 6 -0.000000054 -0.000002012 -0.000001294 24 6 -0.000000661 -0.000001994 -0.000001367 25 6 -0.000000611 -0.000001179 -0.000000857 26 6 -0.000000476 0.000000593 0.000000293 27 6 -0.000001126 -0.000000087 -0.000000298 28 6 -0.000001440 0.000000034 -0.000000265 29 6 -0.000001137 0.000000834 0.000000309 30 6 -0.000000511 0.000001559 0.000000894 31 6 -0.000000184 0.000001429 0.000000905 32 1 0.000002839 -0.000002825 -0.000001230 33 1 0.000002186 -0.000000012 0.000000448 34 1 -0.000000460 -0.000000406 -0.000000387 35 1 -0.000000300 0.000002095 0.000001278 36 1 0.000000601 0.000001734 0.000001253 37 1 0.000001059 0.000000245 0.000000382 38 1 0.000001019 -0.000001216 -0.000000579 39 1 -0.000001131 -0.000002610 -0.000001921 40 1 -0.000001084 -0.000001138 -0.000000980 41 1 -0.000001364 -0.000000736 -0.000000764 42 1 -0.000001410 0.000000920 0.000000293 43 1 -0.000000267 0.000002213 0.000001369 44 1 0.000001611 0.000001043 0.000000998 45 1 0.000001510 0.000000307 0.000000522 46 1 -0.000002393 0.000000899 0.000000077 47 1 -0.000002377 0.000002202 0.000000936 48 1 -0.000002286 0.000001752 0.000000646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003557 RMS 0.000001279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000074 RMS 0.000000013 Search for a local minimum. Step number 26 out of a maximum of 270 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 21 22 24 26 DE= -1.46D-10 DEPred=-1.42D-12 R= 1.03D+02 Trust test= 1.03D+02 RLast= 1.82D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00094 0.00223 0.00235 0.00397 0.00454 Eigenvalues --- 0.00820 0.00908 0.01151 0.01362 0.01579 Eigenvalues --- 0.01741 0.01851 0.01944 0.02002 0.02023 Eigenvalues --- 0.02083 0.02094 0.02109 0.02130 0.02139 Eigenvalues --- 0.02146 0.02162 0.02165 0.02188 0.02194 Eigenvalues --- 0.02204 0.02216 0.02228 0.02241 0.02357 Eigenvalues --- 0.02420 0.02459 0.03114 0.04349 0.04777 Eigenvalues --- 0.04801 0.05086 0.05284 0.05503 0.05546 Eigenvalues --- 0.05798 0.05925 0.06614 0.06924 0.07111 Eigenvalues --- 0.07415 0.08274 0.08393 0.09688 0.12427 Eigenvalues --- 0.14686 0.14790 0.15877 0.15927 0.15988 Eigenvalues --- 0.15995 0.16001 0.16004 0.16005 0.16011 Eigenvalues --- 0.16033 0.16046 0.16212 0.17205 0.18034 Eigenvalues --- 0.18952 0.20057 0.20521 0.21926 0.22013 Eigenvalues --- 0.22641 0.22997 0.23021 0.23493 0.23866 Eigenvalues --- 0.24050 0.24253 0.24585 0.24885 0.24936 Eigenvalues --- 0.24997 0.25136 0.25502 0.25729 0.26492 Eigenvalues --- 0.27241 0.27709 0.28177 0.29472 0.29855 Eigenvalues --- 0.31949 0.33574 0.34100 0.34295 0.34402 Eigenvalues --- 0.34581 0.34741 0.34949 0.35341 0.35380 Eigenvalues --- 0.35403 0.35418 0.35447 0.35495 0.35513 Eigenvalues --- 0.35729 0.35872 0.36045 0.36235 0.37384 Eigenvalues --- 0.37485 0.38343 0.40682 0.41314 0.41648 Eigenvalues --- 0.42421 0.43216 0.44549 0.44831 0.45391 Eigenvalues --- 0.45952 0.46207 0.46360 0.46871 0.47409 Eigenvalues --- 0.47750 0.48450 0.48809 0.49566 0.49863 Eigenvalues --- 0.51536 0.51768 0.52453 0.54362 0.57867 Eigenvalues --- 0.63321 0.65807 1.25902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.52567029D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.52113 0.45355 0.06296 -0.09485 0.05720 Iteration 1 RMS(Cart)= 0.00000161 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50558 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 0.00000 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53688 D15 2.60253 0.00000 0.00000 0.00000 0.00000 2.60253 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55910 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11449 0.00000 0.00000 0.00000 0.00000 3.11450 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00827 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35855 0.00000 0.00000 0.00000 0.00000 2.35856 D64 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D65 -1.76580 0.00000 0.00000 0.00000 0.00000 -1.76580 D66 1.34471 0.00000 0.00000 0.00000 0.00000 1.34472 D67 0.29955 0.00000 0.00000 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88857 0.00000 0.00000 0.00000 0.00000 2.88857 D74 -0.25493 0.00000 0.00000 0.00000 0.00000 -0.25493 D75 -0.26692 0.00000 0.00000 0.00000 0.00000 -0.26692 D76 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02787 0.00000 0.00000 0.00000 0.00000 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 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=-3.066612D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982180 6.709759 2 9 0 -1.990112 10.824608 2.785430 3 9 0 2.388416 9.336428 -0.083392 4 8 0 1.104698 8.427042 4.470755 5 7 0 1.120832 11.247547 5.075313 6 7 0 2.165622 10.973348 5.904749 7 7 0 2.660511 12.732313 4.557304 8 7 0 -0.490533 7.369509 6.505443 9 7 0 3.756810 4.161630 12.007697 10 6 0 3.056709 11.888660 5.552732 11 6 0 1.438729 12.295444 4.284537 12 6 0 -0.095049 10.449786 5.109888 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371851 7.107131 3.452811 16 6 0 -1.471208 7.890639 5.817868 17 6 0 -2.190308 7.270963 8.072201 18 6 0 -0.870222 7.017310 7.791488 19 6 0 2.973716 4.646862 11.295703 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128034 6.321259 10.085747 22 6 0 0.801033 5.740983 10.937767 23 6 0 2.010334 5.243329 10.420303 24 6 0 2.271074 5.336915 9.042643 25 6 0 1.332243 5.916612 8.199046 26 6 0 0.080750 9.646615 2.713099 27 6 0 1.194244 9.282173 1.947503 28 6 0 1.298614 9.705648 0.628664 29 6 0 0.330746 10.490359 0.015434 30 6 0 -0.784676 10.861523 0.765545 31 6 0 -0.886426 10.438114 2.083538 32 1 0 4.022498 11.953874 6.035316 33 1 0 0.761072 12.702901 3.548151 34 1 0 0.928476 7.982555 5.324552 35 1 0 -2.204465 8.973595 4.145224 36 1 0 -2.740875 7.066634 8.978340 37 1 0 -1.045702 6.718899 10.504900 38 1 0 0.600987 5.677536 12.001525 39 1 0 3.202669 4.953581 8.641232 40 1 0 1.532112 5.980229 7.136244 41 1 0 1.970828 8.670224 2.386257 42 1 0 0.448078 10.800203 -1.016440 43 1 0 -1.573782 11.472514 0.342442 44 1 0 -0.935134 11.090029 4.839241 45 1 0 -0.223192 10.126112 6.142928 46 1 0 -0.492915 6.482275 3.625780 47 1 0 -2.267277 6.509840 3.642790 48 1 0 -1.382108 7.413070 2.404274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945087 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676755 4.262217 4.818212 0.000000 5 N 5.488807 3.885926 5.645474 2.884614 0.000000 6 N 6.003551 5.198308 6.211841 3.108950 1.361887 7 N 7.679803 5.329838 5.756920 4.578581 2.200790 8 N 2.569062 5.293859 7.454519 2.793401 4.436321 9 N 9.381373 12.746475 13.222915 9.057204 10.257512 10 C 7.280524 5.853254 6.223053 4.118716 2.094415 11 C 6.632150 4.020900 5.360642 3.887260 1.350731 12 C 4.117625 3.022394 5.863217 2.437083 1.454642 13 C 4.066103 2.891873 4.903387 1.414080 2.521546 14 C 2.865603 3.022167 5.905086 2.454327 3.876218 15 C 3.734998 3.827176 5.622642 2.985241 5.097943 16 C 1.752578 4.251249 7.198047 2.955966 4.305682 17 C 1.726588 6.373259 9.578338 5.016373 5.979817 18 C 2.557344 6.388294 8.832370 4.112776 5.407107 19 C 8.219935 11.628796 12.321461 8.022650 9.257185 20 C 4.001489 7.675830 9.534457 4.789776 6.126155 21 C 4.719436 8.777364 10.901154 6.122262 7.136696 22 C 6.096986 10.004716 11.700981 7.009235 8.049403 23 C 6.792926 10.268668 11.279362 6.808328 8.087692 24 C 6.323211 9.350144 9.964656 5.640166 7.210987 25 C 5.005487 8.027061 9.022717 4.500466 6.182336 26 C 5.300380 2.383562 3.638942 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176867 30 C 6.959237 2.352525 3.621480 4.819234 4.728010 31 C 5.639540 1.363874 4.078466 3.702404 3.692558 32 H 8.076105 6.927373 6.852724 4.837350 3.136904 33 H 6.801091 3.417418 5.212436 4.387738 2.140025 34 H 4.143941 4.800267 5.762833 0.978566 3.280137 35 H 2.855992 2.306781 6.253591 3.369755 4.134432 36 H 2.457739 7.282730 10.657231 6.079265 6.901191 37 H 4.441761 8.794258 11.434883 6.629697 7.394791 38 H 6.790936 10.869340 12.752553 8.032808 8.903239 39 H 7.147896 9.783882 9.797521 5.818874 7.527538 40 H 4.952030 7.402949 8.007525 3.643406 5.671087 41 H 6.606661 4.526561 2.591789 2.270342 3.820486 42 H 8.908826 4.516589 2.603484 6.014345 6.145093 43 H 7.395568 2.561503 4.521417 5.787237 5.450837 44 H 4.162589 2.324128 6.193013 3.374640 2.075461 45 H 3.535773 3.857811 6.797879 2.728790 2.050322 46 H 4.234591 4.669437 5.496019 2.654896 5.235757 47 H 3.475329 4.407846 6.599205 3.966283 5.998106 48 H 4.626560 3.486193 4.909648 3.388612 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517974 0.000000 9 N 9.283177 11.409069 7.655405 0.000000 10 C 1.325046 1.363672 5.823513 10.092755 0.000000 11 C 2.213910 1.325898 5.737535 11.453368 2.095627 12 C 2.452867 3.620551 3.404715 10.097401 3.492856 13 C 3.318924 4.464038 2.998381 10.059254 4.328094 14 C 4.646833 5.948206 2.487706 10.083235 5.775461 15 C 5.785615 7.008746 3.188122 10.400250 6.847249 16 C 4.768352 6.488601 1.306162 8.919174 6.046197 17 C 6.113889 8.106251 2.313802 7.779736 7.429808 18 C 5.331639 7.455688 1.386406 6.880462 6.645514 19 C 8.351037 10.529892 6.508489 1.164312 9.242956 20 C 5.728085 7.973265 2.472732 5.406854 6.966519 21 C 6.662097 8.912984 3.748175 4.842509 7.854092 22 C 7.387220 9.646070 4.895482 3.517914 8.478243 23 C 7.297086 9.533225 5.108924 2.596165 8.303527 24 C 6.451889 8.658050 4.265594 3.518559 7.464720 25 C 5.615060 7.840942 2.881270 4.843998 6.755895 26 C 4.036526 4.424680 4.460207 11.401230 4.684721 27 C 4.411739 4.567764 5.222219 11.575587 4.822886 28 C 5.495074 5.142925 6.572299 12.894234 5.665941 29 C 6.187413 5.575191 7.248063 13.985890 6.328333 30 C 5.926903 5.454045 6.725110 13.852785 6.223216 31 C 4.919667 4.895266 5.396880 12.627068 5.448643 32 H 2.103917 2.155341 6.450184 9.821355 1.081614 33 H 3.243096 2.151075 6.225525 12.389177 3.154566 34 H 3.288161 5.113592 1.945229 8.201425 4.454111 35 H 5.117871 6.161636 3.328856 10.977718 6.177267 36 H 6.984490 8.990019 3.357230 7.735371 8.282433 37 H 7.040904 9.234233 4.089886 5.644656 8.251071 38 H 8.225837 10.460781 5.853299 3.501032 9.284156 39 H 6.693385 8.802334 4.902861 3.502477 7.593119 40 H 5.181617 7.315385 2.533594 5.655762 6.304083 41 H 4.209764 4.657218 4.971705 10.774474 4.643709 42 H 7.133217 6.300359 8.320419 14.988212 7.151483 43 H 6.720979 6.105849 7.482690 14.762873 6.982961 44 H 3.280794 3.962985 4.100752 11.018340 4.133000 45 H 2.545776 4.197885 2.793160 9.263421 3.769968 46 H 5.694845 7.062210 3.013245 9.679984 6.748480 47 H 6.685055 7.989906 3.477158 10.572388 7.805409 48 H 6.124973 7.019448 4.197188 11.366886 7.046048 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838767 2.559275 1.576440 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493442 17 C 7.263727 4.823933 4.851662 3.934720 4.694196 18 C 6.744528 4.424225 4.305927 3.689101 4.368503 19 C 10.488729 9.019731 8.974952 8.950926 9.297732 20 C 7.473925 5.407816 5.320489 4.953714 5.501852 21 C 8.473469 6.465679 6.576495 6.173083 6.794153 22 C 9.361255 7.545858 7.644032 7.372991 7.912796 23 C 9.365185 7.729188 7.673912 7.571864 7.966107 24 C 8.470743 6.870702 6.631791 6.620994 6.902954 25 C 7.484933 5.668309 5.373383 5.256145 5.590725 26 C 3.365980 2.533888 1.531943 2.554487 3.017648 27 C 3.821165 3.609193 2.547221 3.641885 3.685322 28 C 4.482419 4.751569 3.823168 4.789495 4.675412 29 C 4.765627 5.112378 4.369459 5.147141 5.114746 30 C 4.402609 4.417967 3.863469 4.443400 4.654206 31 C 3.701408 3.128132 2.571834 3.145057 3.634006 32 H 3.139707 4.480278 5.250620 6.680192 7.698003 33 H 1.080511 2.872019 3.647867 4.916453 5.989248 34 H 4.465759 2.679723 1.935993 2.488716 3.092132 35 H 4.932236 2.749428 2.174835 1.092428 2.157862 36 H 8.175655 5.780228 5.909711 4.970322 5.692744 37 H 8.715685 6.627927 6.874011 6.342244 7.070294 38 H 10.200511 8.411510 8.608142 8.304070 8.889113 39 H 8.717525 7.318033 6.965479 7.093168 7.244564 40 H 6.929855 5.170175 4.649850 4.631055 4.823959 41 H 4.126599 3.853940 2.742972 3.884709 3.841132 42 H 5.596203 6.160330 5.452948 6.196981 6.076605 43 H 5.029170 5.095209 4.710457 5.115948 5.363929 44 H 2.719549 1.090368 2.194281 2.818401 4.239857 45 H 3.304785 1.090119 2.184134 2.749232 4.203616 46 H 6.161019 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531412 2.177397 1.092994 48 H 5.943912 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741504 3.034680 2.509772 3.726721 1.406872 22 C 5.999789 4.415929 3.784333 2.458814 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810690 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495694 3.727732 1.406163 26 C 3.889939 6.286606 5.797209 10.345428 6.806991 27 C 4.901094 7.280940 6.598771 10.584964 7.418100 28 C 6.155812 8.573594 7.952174 11.924052 8.799537 29 C 6.608618 9.035028 8.600664 12.975986 9.599150 30 C 5.901140 8.261668 8.009318 12.791863 9.143559 31 C 4.558161 6.898917 6.654537 11.545704 7.811815 32 H 6.836518 8.042234 7.168857 9.064438 7.283666 33 H 5.769971 7.660525 7.279628 11.393863 8.157064 34 H 2.451590 4.216960 3.201998 7.138943 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720280 36 H 3.504229 1.079797 2.215941 6.624351 2.944987 37 H 4.849979 2.744617 2.735406 4.590689 2.165857 38 H 6.886903 5.076408 4.656593 2.681477 3.413559 39 H 6.200227 5.897309 4.644295 2.681923 3.413841 40 H 3.795749 4.049496 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326154 9.827078 6.959293 42 H 7.671831 10.100496 9.676145 13.993974 10.668847 43 H 6.543748 8.819428 8.708164 13.683683 9.917436 44 H 3.388389 5.158756 5.030608 9.923679 6.156582 45 H 2.580803 3.967810 3.577855 8.172728 4.522177 46 H 2.783127 4.824296 4.216841 8.614754 5.114928 47 H 2.696534 4.494987 4.406925 9.460749 5.595554 48 H 3.447991 5.727022 5.425932 10.280206 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090583 9.133342 9.083679 7.964556 6.750909 27 C 8.760505 9.670547 9.421603 8.189360 7.101256 28 C 10.145237 11.056390 10.784017 9.530296 8.465732 29 C 10.908854 11.919526 11.773429 10.574183 9.428344 30 C 10.388039 11.498196 11.514797 10.410055 9.175535 31 C 9.031003 10.164051 10.241029 9.188100 7.922495 32 H 8.084508 8.544699 8.264886 7.476339 6.954692 33 H 9.179109 10.152652 10.219215 9.312749 8.246865 34 H 5.152194 6.045583 5.885614 4.756698 3.562845 35 H 6.829075 8.100706 8.429474 7.565751 6.187642 36 H 2.934089 4.259322 5.289394 5.302424 4.303503 37 H 1.084400 2.134039 3.394675 3.879314 3.408115 38 H 2.148500 1.084262 2.162189 3.414703 3.879528 39 H 3.879529 3.414956 2.161182 1.084409 2.149756 40 H 3.401758 3.878569 3.399524 2.143426 1.083302 41 H 8.318955 9.114670 8.734476 7.450407 6.463644 42 H 11.985466 12.985505 12.810877 11.591202 10.466919 43 H 11.115647 12.278074 12.377880 11.319098 10.051828 44 H 7.135713 8.295697 8.602786 7.813237 6.572178 45 H 5.480126 6.577908 6.864848 6.129120 4.936283 46 H 6.472267 7.462504 7.346208 6.188205 4.956404 47 H 6.791437 7.951249 8.113981 7.150580 5.836774 48 H 7.859376 8.965628 8.970683 7.856469 6.571642 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647827 5.643334 6.458015 7.211789 7.216138 33 H 3.240530 3.801459 4.218517 4.190539 3.677351 34 H 3.210517 3.628236 5.015717 5.901957 5.657552 35 H 2.779595 4.059115 5.017336 5.077700 4.123386 36 H 7.339695 8.356221 9.643597 10.074246 9.256236 37 H 8.399559 9.209602 10.580951 11.231537 10.586998 38 H 10.114302 10.697136 12.085294 12.919082 12.451548 39 H 8.180080 8.220492 9.508355 10.644635 10.622107 40 H 5.925626 6.159547 7.502124 8.514134 8.353463 41 H 2.152337 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763322 4.020540 4.963376 5.023064 4.082874 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342923 3.674582 4.752096 5.456900 5.238692 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949047 4.255600 3.864478 31 32 33 34 35 31 C 0.000000 32 H 6.481637 0.000000 33 H 3.160475 4.169404 0.000000 34 H 4.452843 5.084244 5.046315 0.000000 35 H 2.851771 7.157484 4.801941 3.491173 0.000000 36 H 7.895832 8.848148 8.574270 5.258633 5.223336 37 H 9.207458 8.548029 9.352490 5.685967 6.846303 38 H 11.101440 9.311005 10.992767 7.071233 8.969728 39 H 9.476506 7.514454 9.589204 5.034581 8.100105 40 H 7.159043 6.564945 7.659193 2.766932 5.645214 41 H 3.373569 5.320465 4.367607 3.192642 4.540822 42 H 3.394388 7.989662 4.955170 6.955436 6.084016 43 H 2.138657 7.997429 4.152345 6.577425 4.593855 44 H 2.832184 5.172518 2.673086 3.655812 2.563621 45 H 4.125031 4.623655 3.787016 2.567278 3.040487 46 H 4.264039 7.492211 6.346236 2.675260 3.066904 47 H 4.446274 8.655805 6.894480 3.900006 2.515248 48 H 3.082121 7.938082 5.820996 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307578 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316989 4.963694 4.310966 0.000000 40 H 4.778285 4.305648 4.962820 2.471792 0.000000 41 H 8.259976 8.878034 10.162974 7.379403 5.476397 42 H 11.135734 12.313801 13.990443 11.620731 9.532760 43 H 9.764866 11.231708 13.200212 11.583647 9.271866 44 H 6.048185 7.156723 9.107857 8.320609 6.121566 45 H 4.872236 5.595750 7.402179 6.688282 4.610435 46 H 5.834783 6.905350 8.485124 6.414749 4.083643 47 H 5.385388 6.973128 8.876267 7.571438 5.188454 48 H 6.721950 8.137272 9.952486 8.122125 5.739098 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023809 4.558000 0.000000 45 H 4.587583 7.222296 6.105942 1.770762 0.000000 46 H 3.520451 6.409382 6.070508 4.785337 4.436928 47 H 4.920129 6.891211 6.000113 4.917746 4.848339 48 H 3.580913 5.150100 4.557079 4.432706 4.762480 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 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 3103.0268293886 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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000001 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3705 3591. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 1 cycles NFock= 1 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000199 0.000002283 0.000001521 2 9 0.000000442 0.000002123 0.000001450 3 9 -0.000002027 -0.000000658 -0.000000856 4 8 -0.000000563 -0.000000400 -0.000000375 5 7 0.000001840 -0.000000502 0.000000014 6 7 0.000002012 -0.000001396 -0.000000417 7 7 0.000002654 -0.000001619 -0.000000486 8 7 -0.000000369 0.000000399 0.000000181 9 7 -0.000000119 -0.000003572 -0.000002339 10 6 0.000002529 -0.000002000 -0.000000761 11 6 0.000002291 -0.000000655 0.000000004 12 6 0.000001247 0.000000336 0.000000478 13 6 -0.000000112 0.000000478 0.000000278 14 6 -0.000000631 0.000001440 0.000000784 15 6 -0.000001999 0.000001564 0.000000595 16 6 -0.000000287 0.000001273 0.000000778 17 6 0.000000328 0.000001495 0.000001013 18 6 -0.000000014 0.000000547 0.000000353 19 6 -0.000000054 -0.000002862 -0.000001831 20 6 -0.000000001 -0.000000338 -0.000000217 21 6 0.000000607 -0.000000349 -0.000000114 22 6 0.000000567 -0.000001169 -0.000000656 23 6 -0.000000081 -0.000002004 -0.000001318 24 6 -0.000000669 -0.000002022 -0.000001435 25 6 -0.000000633 -0.000001188 -0.000000872 26 6 -0.000000485 0.000000604 0.000000315 27 6 -0.000001097 -0.000000081 -0.000000306 28 6 -0.000001469 0.000000045 -0.000000269 29 6 -0.000001141 0.000000836 0.000000314 30 6 -0.000000506 0.000001536 0.000000891 31 6 -0.000000232 0.000001443 0.000000892 32 1 0.000002819 -0.000002817 -0.000001217 33 1 0.000002197 -0.000000037 0.000000445 34 1 -0.000000463 -0.000000422 -0.000000370 35 1 -0.000000304 0.000002089 0.000001277 36 1 0.000000607 0.000001746 0.000001245 37 1 0.000001083 0.000000263 0.000000385 38 1 0.000001031 -0.000001198 -0.000000567 39 1 -0.000001135 -0.000002641 -0.000001928 40 1 -0.000001093 -0.000001161 -0.000000973 41 1 -0.000001357 -0.000000732 -0.000000756 42 1 -0.000001411 0.000000917 0.000000300 43 1 -0.000000267 0.000002203 0.000001366 44 1 0.000001611 0.000001039 0.000001000 45 1 0.000001512 0.000000310 0.000000527 46 1 -0.000002390 0.000000898 0.000000082 47 1 -0.000002376 0.000002204 0.000000937 48 1 -0.000002287 0.000001750 0.000000641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000000256 RMS 0.000000058 Search for a local minimum. Step number 27 out of a maximum of 270 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 21 22 23 24 26 27 Trust test= 0.00D+00 RLast= 4.82D-06 DXMaxT set to 5.30D-02 ITU= 0 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00010 0.00159 0.00234 0.00436 0.00575 Eigenvalues --- 0.00791 0.00931 0.01202 0.01575 0.01610 Eigenvalues --- 0.01754 0.01836 0.01972 0.02023 0.02080 Eigenvalues --- 0.02089 0.02098 0.02111 0.02121 0.02143 Eigenvalues --- 0.02162 0.02166 0.02167 0.02185 0.02188 Eigenvalues --- 0.02211 0.02220 0.02234 0.02254 0.02392 Eigenvalues --- 0.02454 0.03089 0.03958 0.04174 0.04427 Eigenvalues --- 0.05021 0.05023 0.05512 0.05525 0.05661 Eigenvalues --- 0.05810 0.06433 0.06617 0.06976 0.07121 Eigenvalues --- 0.08055 0.08360 0.09489 0.11176 0.12418 Eigenvalues --- 0.14168 0.15258 0.15864 0.15914 0.15939 Eigenvalues --- 0.15973 0.16000 0.16003 0.16005 0.16010 Eigenvalues --- 0.16034 0.16051 0.16287 0.17520 0.18141 Eigenvalues --- 0.18636 0.19158 0.20862 0.21961 0.22044 Eigenvalues --- 0.22556 0.22894 0.23042 0.23382 0.23873 Eigenvalues --- 0.24110 0.24218 0.24513 0.24889 0.24998 Eigenvalues --- 0.25112 0.25320 0.25690 0.26377 0.27006 Eigenvalues --- 0.27293 0.27993 0.29387 0.29615 0.31847 Eigenvalues --- 0.32546 0.33704 0.34080 0.34403 0.34530 Eigenvalues --- 0.34686 0.34847 0.35012 0.35315 0.35380 Eigenvalues --- 0.35409 0.35444 0.35475 0.35542 0.35684 Eigenvalues --- 0.35833 0.35911 0.36040 0.36260 0.37236 Eigenvalues --- 0.37990 0.40176 0.41220 0.41690 0.42095 Eigenvalues --- 0.42781 0.43827 0.44758 0.44925 0.45678 Eigenvalues --- 0.46188 0.46307 0.46715 0.47244 0.47407 Eigenvalues --- 0.47873 0.48600 0.49436 0.50006 0.51544 Eigenvalues --- 0.51748 0.52100 0.53367 0.54305 0.58057 Eigenvalues --- 0.63774 0.64987 1.25721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.28234042D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.08225 0.71852 0.21097 0.01279 -0.02453 Iteration 1 RMS(Cart)= 0.00000103 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04714 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 0.00000 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53688 D15 2.60253 0.00000 0.00000 0.00000 0.00000 2.60253 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55910 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10962 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11450 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35856 0.00000 0.00000 0.00000 0.00000 2.35856 D64 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D65 -1.76580 0.00000 0.00000 0.00000 0.00000 -1.76580 D66 1.34472 0.00000 0.00000 0.00000 0.00000 1.34471 D67 0.29955 0.00000 0.00000 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88857 0.00000 0.00000 0.00000 0.00000 2.88857 D74 -0.25493 0.00000 0.00000 0.00000 0.00000 -0.25493 D75 -0.26692 0.00000 0.00000 0.00000 0.00000 -0.26692 D76 2.87277 0.00000 0.00000 0.00000 0.00000 2.87277 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02787 0.00000 0.00000 0.00000 0.00000 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.022314D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7266 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3639 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3532 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4141 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9786 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3507 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4546 -DE/DX = 0.0 ! ! R10 R(6,10) 1.325 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3259 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3062 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5629 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0901 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5764 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0924 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4319 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4069 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4062 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3877 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4064 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4052 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3889 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3996 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3994 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3887 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3881 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3419 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6043 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4023 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0877 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.5019 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.4176 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3598 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.584 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2075 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.574 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.217 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6127 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.952 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.432 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3166 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4257 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4761 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.3182 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5381 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6022 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1925 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1659 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.221 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9169 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5238 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.7376 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8324 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7728 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4605 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7207 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2157 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3978 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2141 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7094 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.609 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.652 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1928 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4577 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6506 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8706 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6606 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5168 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8097 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9515 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6352 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4091 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1984 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1154 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6861 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9205 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2196 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8528 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8503 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2186 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9293 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1509 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7826 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8566 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.918 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2251 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9022 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3813 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7146 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5972 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.588 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8115 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9834 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7762 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2404 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4857 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8893 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6251 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0563 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4328 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5109 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2223 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4904 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2873 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2127 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4858 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.3013 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9873 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0178 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0573 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4458 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3415 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4673 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 73.0726 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.2734 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.5768 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0052 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.066 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0408 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4273 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.9983 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6152 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.0568 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.1138 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.4238 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.795 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.0343 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.7244 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0321 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5909 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0557 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6064 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0557 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4158 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.441 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8069 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7213 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9798 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 54.0743 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 175.0078 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.5767 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.8512 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.2153 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.2001 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.6542 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.2793 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.6947 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8586 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5167 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7584 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4474 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1773 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0644 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.4006 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7759 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9824 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4741 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7915 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.8012 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5162 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5663 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1163 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9337 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9154 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4219 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2236 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7581 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4208 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7553 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2631 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3996 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1353 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6451 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.173 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0465 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.163 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6175 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6629 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9057 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0202 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2226 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.5026 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.6064 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.2935 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.5974 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3846 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.5966 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5079 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.5109 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5551 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0531 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3385 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8405 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3349 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8339 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.697 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8019 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8365 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0137 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3361 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4867 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.997 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1993 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1803 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9781 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0007 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.4997 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7978 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2974 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3514 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6902 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0042 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9542 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4851 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3893 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8268 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0476 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9548 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0528 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.087 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9053 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9584 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0357 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0492 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9566 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0021 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9665 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9919 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0394 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8251 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0513 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2056 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982180 6.709759 2 9 0 -1.990112 10.824608 2.785430 3 9 0 2.388416 9.336428 -0.083392 4 8 0 1.104698 8.427042 4.470755 5 7 0 1.120832 11.247547 5.075313 6 7 0 2.165622 10.973348 5.904749 7 7 0 2.660511 12.732313 4.557304 8 7 0 -0.490533 7.369509 6.505443 9 7 0 3.756810 4.161630 12.007697 10 6 0 3.056709 11.888660 5.552732 11 6 0 1.438729 12.295444 4.284537 12 6 0 -0.095049 10.449786 5.109888 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371851 7.107131 3.452811 16 6 0 -1.471208 7.890639 5.817868 17 6 0 -2.190308 7.270963 8.072201 18 6 0 -0.870222 7.017310 7.791488 19 6 0 2.973716 4.646862 11.295703 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128034 6.321259 10.085747 22 6 0 0.801033 5.740983 10.937767 23 6 0 2.010334 5.243329 10.420303 24 6 0 2.271074 5.336915 9.042643 25 6 0 1.332243 5.916612 8.199046 26 6 0 0.080750 9.646615 2.713099 27 6 0 1.194244 9.282173 1.947503 28 6 0 1.298614 9.705648 0.628664 29 6 0 0.330746 10.490359 0.015434 30 6 0 -0.784676 10.861523 0.765545 31 6 0 -0.886426 10.438114 2.083538 32 1 0 4.022498 11.953874 6.035316 33 1 0 0.761072 12.702901 3.548151 34 1 0 0.928476 7.982555 5.324552 35 1 0 -2.204465 8.973595 4.145224 36 1 0 -2.740875 7.066634 8.978340 37 1 0 -1.045702 6.718899 10.504900 38 1 0 0.600987 5.677536 12.001525 39 1 0 3.202669 4.953581 8.641232 40 1 0 1.532112 5.980229 7.136244 41 1 0 1.970828 8.670224 2.386257 42 1 0 0.448078 10.800203 -1.016440 43 1 0 -1.573782 11.472514 0.342442 44 1 0 -0.935134 11.090029 4.839241 45 1 0 -0.223192 10.126112 6.142928 46 1 0 -0.492915 6.482275 3.625780 47 1 0 -2.267277 6.509840 3.642790 48 1 0 -1.382108 7.413070 2.404274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945087 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676755 4.262217 4.818212 0.000000 5 N 5.488807 3.885926 5.645474 2.884614 0.000000 6 N 6.003551 5.198308 6.211841 3.108950 1.361887 7 N 7.679803 5.329838 5.756920 4.578581 2.200790 8 N 2.569062 5.293859 7.454519 2.793401 4.436321 9 N 9.381373 12.746475 13.222915 9.057204 10.257512 10 C 7.280524 5.853254 6.223053 4.118716 2.094415 11 C 6.632150 4.020900 5.360642 3.887260 1.350731 12 C 4.117625 3.022394 5.863217 2.437083 1.454642 13 C 4.066103 2.891873 4.903387 1.414080 2.521546 14 C 2.865603 3.022167 5.905086 2.454327 3.876218 15 C 3.734998 3.827176 5.622642 2.985241 5.097943 16 C 1.752578 4.251249 7.198047 2.955966 4.305682 17 C 1.726588 6.373259 9.578338 5.016373 5.979817 18 C 2.557344 6.388294 8.832370 4.112776 5.407107 19 C 8.219935 11.628796 12.321461 8.022650 9.257185 20 C 4.001489 7.675830 9.534457 4.789776 6.126155 21 C 4.719436 8.777364 10.901154 6.122262 7.136696 22 C 6.096986 10.004716 11.700981 7.009235 8.049403 23 C 6.792926 10.268668 11.279362 6.808328 8.087692 24 C 6.323211 9.350144 9.964656 5.640166 7.210987 25 C 5.005487 8.027061 9.022717 4.500466 6.182336 26 C 5.300380 2.383562 3.638942 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176867 30 C 6.959237 2.352525 3.621480 4.819234 4.728010 31 C 5.639540 1.363874 4.078466 3.702404 3.692558 32 H 8.076105 6.927373 6.852724 4.837350 3.136904 33 H 6.801091 3.417418 5.212436 4.387738 2.140025 34 H 4.143941 4.800267 5.762833 0.978566 3.280137 35 H 2.855992 2.306781 6.253591 3.369755 4.134432 36 H 2.457739 7.282730 10.657231 6.079265 6.901191 37 H 4.441761 8.794258 11.434883 6.629697 7.394791 38 H 6.790936 10.869340 12.752553 8.032808 8.903239 39 H 7.147896 9.783882 9.797521 5.818874 7.527538 40 H 4.952030 7.402949 8.007525 3.643406 5.671087 41 H 6.606661 4.526561 2.591789 2.270342 3.820486 42 H 8.908826 4.516589 2.603484 6.014345 6.145093 43 H 7.395568 2.561503 4.521417 5.787237 5.450837 44 H 4.162589 2.324128 6.193013 3.374640 2.075461 45 H 3.535773 3.857811 6.797879 2.728790 2.050322 46 H 4.234591 4.669437 5.496019 2.654896 5.235757 47 H 3.475329 4.407846 6.599205 3.966283 5.998106 48 H 4.626560 3.486193 4.909648 3.388612 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517974 0.000000 9 N 9.283177 11.409069 7.655405 0.000000 10 C 1.325046 1.363672 5.823513 10.092755 0.000000 11 C 2.213910 1.325898 5.737535 11.453368 2.095627 12 C 2.452867 3.620551 3.404715 10.097401 3.492856 13 C 3.318924 4.464038 2.998381 10.059254 4.328094 14 C 4.646833 5.948206 2.487706 10.083235 5.775461 15 C 5.785615 7.008746 3.188122 10.400250 6.847249 16 C 4.768352 6.488601 1.306162 8.919174 6.046197 17 C 6.113889 8.106251 2.313802 7.779736 7.429808 18 C 5.331639 7.455688 1.386406 6.880462 6.645514 19 C 8.351037 10.529892 6.508489 1.164312 9.242956 20 C 5.728085 7.973265 2.472732 5.406854 6.966519 21 C 6.662097 8.912984 3.748175 4.842509 7.854092 22 C 7.387220 9.646070 4.895482 3.517914 8.478243 23 C 7.297086 9.533225 5.108924 2.596165 8.303527 24 C 6.451889 8.658050 4.265594 3.518559 7.464720 25 C 5.615060 7.840942 2.881270 4.843998 6.755895 26 C 4.036526 4.424680 4.460207 11.401230 4.684721 27 C 4.411739 4.567764 5.222219 11.575587 4.822886 28 C 5.495074 5.142925 6.572299 12.894234 5.665941 29 C 6.187413 5.575191 7.248063 13.985890 6.328333 30 C 5.926903 5.454045 6.725110 13.852785 6.223216 31 C 4.919667 4.895266 5.396880 12.627068 5.448643 32 H 2.103917 2.155341 6.450184 9.821355 1.081614 33 H 3.243096 2.151075 6.225525 12.389177 3.154566 34 H 3.288161 5.113592 1.945229 8.201425 4.454111 35 H 5.117871 6.161636 3.328856 10.977718 6.177267 36 H 6.984490 8.990019 3.357230 7.735371 8.282433 37 H 7.040904 9.234233 4.089886 5.644656 8.251071 38 H 8.225837 10.460781 5.853299 3.501032 9.284156 39 H 6.693385 8.802334 4.902861 3.502477 7.593119 40 H 5.181617 7.315385 2.533594 5.655762 6.304083 41 H 4.209764 4.657218 4.971705 10.774474 4.643709 42 H 7.133217 6.300359 8.320419 14.988212 7.151483 43 H 6.720979 6.105849 7.482690 14.762873 6.982961 44 H 3.280794 3.962985 4.100752 11.018340 4.133000 45 H 2.545776 4.197885 2.793160 9.263421 3.769968 46 H 5.694845 7.062210 3.013245 9.679984 6.748480 47 H 6.685055 7.989906 3.477158 10.572388 7.805409 48 H 6.124973 7.019448 4.197188 11.366886 7.046048 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838767 2.559275 1.576440 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493442 17 C 7.263727 4.823933 4.851662 3.934720 4.694196 18 C 6.744528 4.424225 4.305927 3.689101 4.368503 19 C 10.488729 9.019731 8.974952 8.950926 9.297732 20 C 7.473925 5.407816 5.320489 4.953714 5.501852 21 C 8.473469 6.465679 6.576495 6.173083 6.794153 22 C 9.361255 7.545858 7.644032 7.372991 7.912796 23 C 9.365185 7.729188 7.673912 7.571864 7.966107 24 C 8.470743 6.870702 6.631791 6.620994 6.902954 25 C 7.484933 5.668309 5.373383 5.256145 5.590725 26 C 3.365980 2.533888 1.531943 2.554487 3.017648 27 C 3.821165 3.609193 2.547221 3.641885 3.685322 28 C 4.482419 4.751569 3.823168 4.789495 4.675412 29 C 4.765627 5.112378 4.369459 5.147141 5.114746 30 C 4.402609 4.417967 3.863469 4.443400 4.654206 31 C 3.701408 3.128132 2.571834 3.145057 3.634006 32 H 3.139707 4.480278 5.250620 6.680192 7.698003 33 H 1.080511 2.872019 3.647867 4.916453 5.989248 34 H 4.465759 2.679723 1.935993 2.488716 3.092132 35 H 4.932236 2.749428 2.174835 1.092428 2.157862 36 H 8.175655 5.780228 5.909711 4.970322 5.692744 37 H 8.715685 6.627927 6.874011 6.342244 7.070294 38 H 10.200511 8.411510 8.608142 8.304070 8.889113 39 H 8.717525 7.318033 6.965479 7.093168 7.244564 40 H 6.929855 5.170175 4.649850 4.631055 4.823959 41 H 4.126599 3.853940 2.742972 3.884709 3.841132 42 H 5.596203 6.160330 5.452948 6.196981 6.076605 43 H 5.029170 5.095209 4.710457 5.115948 5.363929 44 H 2.719549 1.090368 2.194281 2.818401 4.239857 45 H 3.304785 1.090119 2.184134 2.749232 4.203616 46 H 6.161019 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531412 2.177397 1.092994 48 H 5.943912 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741504 3.034680 2.509772 3.726721 1.406872 22 C 5.999789 4.415929 3.784333 2.458814 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810690 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495694 3.727732 1.406163 26 C 3.889939 6.286606 5.797209 10.345428 6.806991 27 C 4.901094 7.280940 6.598771 10.584964 7.418100 28 C 6.155812 8.573594 7.952174 11.924052 8.799537 29 C 6.608618 9.035028 8.600664 12.975986 9.599150 30 C 5.901140 8.261668 8.009318 12.791863 9.143559 31 C 4.558161 6.898917 6.654537 11.545704 7.811815 32 H 6.836518 8.042234 7.168857 9.064438 7.283666 33 H 5.769971 7.660525 7.279628 11.393863 8.157064 34 H 2.451590 4.216960 3.201998 7.138943 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720280 36 H 3.504229 1.079797 2.215941 6.624351 2.944987 37 H 4.849979 2.744617 2.735406 4.590689 2.165857 38 H 6.886903 5.076408 4.656593 2.681477 3.413559 39 H 6.200227 5.897309 4.644295 2.681923 3.413841 40 H 3.795749 4.049496 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326154 9.827078 6.959293 42 H 7.671831 10.100496 9.676145 13.993974 10.668847 43 H 6.543748 8.819428 8.708164 13.683683 9.917436 44 H 3.388389 5.158756 5.030608 9.923679 6.156582 45 H 2.580803 3.967810 3.577855 8.172728 4.522177 46 H 2.783127 4.824296 4.216841 8.614754 5.114928 47 H 2.696534 4.494987 4.406925 9.460749 5.595554 48 H 3.447991 5.727022 5.425932 10.280206 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090583 9.133342 9.083679 7.964556 6.750909 27 C 8.760505 9.670547 9.421603 8.189360 7.101256 28 C 10.145237 11.056390 10.784017 9.530296 8.465732 29 C 10.908854 11.919526 11.773429 10.574183 9.428344 30 C 10.388039 11.498196 11.514797 10.410055 9.175535 31 C 9.031003 10.164051 10.241029 9.188100 7.922495 32 H 8.084508 8.544699 8.264886 7.476339 6.954692 33 H 9.179109 10.152652 10.219215 9.312749 8.246865 34 H 5.152194 6.045583 5.885614 4.756698 3.562845 35 H 6.829075 8.100706 8.429474 7.565751 6.187642 36 H 2.934089 4.259322 5.289394 5.302424 4.303503 37 H 1.084400 2.134039 3.394675 3.879314 3.408115 38 H 2.148500 1.084262 2.162189 3.414703 3.879528 39 H 3.879529 3.414956 2.161182 1.084409 2.149756 40 H 3.401758 3.878569 3.399524 2.143426 1.083302 41 H 8.318955 9.114670 8.734476 7.450407 6.463644 42 H 11.985466 12.985505 12.810877 11.591202 10.466919 43 H 11.115647 12.278074 12.377880 11.319098 10.051828 44 H 7.135713 8.295697 8.602786 7.813237 6.572178 45 H 5.480126 6.577908 6.864848 6.129120 4.936283 46 H 6.472267 7.462504 7.346208 6.188205 4.956404 47 H 6.791437 7.951249 8.113981 7.150580 5.836774 48 H 7.859376 8.965628 8.970683 7.856469 6.571642 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647827 5.643334 6.458015 7.211789 7.216138 33 H 3.240530 3.801459 4.218517 4.190539 3.677351 34 H 3.210517 3.628236 5.015717 5.901957 5.657552 35 H 2.779595 4.059115 5.017336 5.077700 4.123386 36 H 7.339695 8.356221 9.643597 10.074246 9.256236 37 H 8.399559 9.209602 10.580951 11.231537 10.586998 38 H 10.114302 10.697136 12.085294 12.919082 12.451548 39 H 8.180080 8.220492 9.508355 10.644635 10.622107 40 H 5.925626 6.159547 7.502124 8.514134 8.353463 41 H 2.152337 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763322 4.020540 4.963376 5.023064 4.082874 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342923 3.674582 4.752096 5.456900 5.238692 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949047 4.255600 3.864478 31 32 33 34 35 31 C 0.000000 32 H 6.481637 0.000000 33 H 3.160475 4.169404 0.000000 34 H 4.452843 5.084244 5.046315 0.000000 35 H 2.851771 7.157484 4.801941 3.491173 0.000000 36 H 7.895832 8.848148 8.574270 5.258633 5.223336 37 H 9.207458 8.548029 9.352490 5.685967 6.846303 38 H 11.101440 9.311005 10.992767 7.071233 8.969728 39 H 9.476506 7.514454 9.589204 5.034581 8.100105 40 H 7.159043 6.564945 7.659193 2.766932 5.645214 41 H 3.373569 5.320465 4.367607 3.192642 4.540822 42 H 3.394388 7.989662 4.955170 6.955436 6.084016 43 H 2.138657 7.997429 4.152345 6.577425 4.593855 44 H 2.832184 5.172518 2.673086 3.655812 2.563621 45 H 4.125031 4.623655 3.787016 2.567278 3.040487 46 H 4.264039 7.492211 6.346236 2.675260 3.066904 47 H 4.446274 8.655805 6.894480 3.900006 2.515248 48 H 3.082121 7.938082 5.820996 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307578 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316989 4.963694 4.310966 0.000000 40 H 4.778285 4.305648 4.962820 2.471792 0.000000 41 H 8.259976 8.878034 10.162974 7.379403 5.476397 42 H 11.135734 12.313801 13.990443 11.620731 9.532760 43 H 9.764866 11.231708 13.200212 11.583647 9.271866 44 H 6.048185 7.156723 9.107857 8.320609 6.121566 45 H 4.872236 5.595750 7.402179 6.688282 4.610435 46 H 5.834783 6.905350 8.485124 6.414749 4.083643 47 H 5.385388 6.973128 8.876267 7.571438 5.188454 48 H 6.721950 8.137272 9.952486 8.122125 5.739098 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023809 4.558000 0.000000 45 H 4.587583 7.222296 6.105942 1.770762 0.000000 46 H 3.520451 6.409382 6.070508 4.785337 4.436928 47 H 4.920129 6.891211 6.000113 4.917746 4.848339 48 H 3.580913 5.150100 4.557079 4.432706 4.762480 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93166 -24.72273 -24.71095 -19.15156 -14.42696 Alpha occ. eigenvalues -- -14.36136 -14.35860 -14.34508 -14.33042 -10.28368 Alpha occ. eigenvalues -- -10.27980 -10.27679 -10.27382 -10.25650 -10.24598 Alpha occ. eigenvalues -- -10.24171 -10.24023 -10.24010 -10.23634 -10.23402 Alpha occ. eigenvalues -- -10.22732 -10.22291 -10.22078 -10.21852 -10.21806 Alpha occ. eigenvalues -- -10.21165 -10.21131 -10.20957 -10.20870 -10.20606 Alpha occ. eigenvalues -- -10.18633 -7.99282 -5.95665 -5.95299 -5.95020 Alpha occ. eigenvalues -- -1.23015 -1.22174 -1.07995 -1.03681 -0.98454 Alpha occ. eigenvalues -- -0.91614 -0.90698 -0.88117 -0.87947 -0.84681 Alpha occ. eigenvalues -- -0.82713 -0.81580 -0.80221 -0.77912 -0.76895 Alpha occ. eigenvalues -- -0.75880 -0.74303 -0.73419 -0.67676 -0.66367 Alpha occ. eigenvalues -- -0.64819 -0.63468 -0.63013 -0.62735 -0.60787 Alpha occ. eigenvalues -- -0.59697 -0.59395 -0.56443 -0.56244 -0.54551 Alpha occ. eigenvalues -- -0.53930 -0.53575 -0.52383 -0.51673 -0.50021 Alpha occ. eigenvalues -- -0.49046 -0.48205 -0.47851 -0.47298 -0.46468 Alpha occ. eigenvalues -- -0.46321 -0.46162 -0.45220 -0.44494 -0.44204 Alpha occ. eigenvalues -- -0.43938 -0.43556 -0.43213 -0.42794 -0.42588 Alpha occ. eigenvalues -- -0.41916 -0.41036 -0.40517 -0.40348 -0.38692 Alpha occ. eigenvalues -- -0.38512 -0.38085 -0.38019 -0.37377 -0.37028 Alpha occ. eigenvalues -- -0.36578 -0.35857 -0.35473 -0.35116 -0.34361 Alpha occ. eigenvalues -- -0.33870 -0.33435 -0.30406 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28954 -0.28738 -0.28340 -0.27397 -0.26868 Alpha occ. eigenvalues -- -0.26255 -0.24613 -0.23536 Alpha virt. eigenvalues -- -0.06857 -0.03846 -0.02527 -0.01937 -0.00565 Alpha virt. eigenvalues -- 0.00270 0.00637 0.02670 0.02819 0.04814 Alpha virt. eigenvalues -- 0.07477 0.08130 0.09376 0.09735 0.10068 Alpha virt. eigenvalues -- 0.11316 0.11904 0.12581 0.12758 0.13462 Alpha virt. eigenvalues -- 0.14349 0.14396 0.14778 0.15103 0.16093 Alpha virt. eigenvalues -- 0.16147 0.16600 0.17051 0.17218 0.17361 Alpha virt. eigenvalues -- 0.17727 0.18692 0.19100 0.19793 0.20439 Alpha virt. eigenvalues -- 0.21767 0.22194 0.22290 0.22838 0.23858 Alpha virt. eigenvalues -- 0.24347 0.25180 0.25715 0.26331 0.26967 Alpha virt. eigenvalues -- 0.28026 0.29308 0.29525 0.30354 0.30913 Alpha virt. eigenvalues -- 0.31985 0.32309 0.33189 0.34046 0.35485 Alpha virt. eigenvalues -- 0.36201 0.37708 0.38259 0.39024 0.39549 Alpha virt. eigenvalues -- 0.41942 0.42466 0.43709 0.45549 0.46919 Alpha virt. eigenvalues -- 0.47853 0.48344 0.48996 0.49720 0.50296 Alpha virt. eigenvalues -- 0.50714 0.51649 0.52021 0.52141 0.52930 Alpha virt. eigenvalues -- 0.53601 0.53732 0.54050 0.54860 0.55082 Alpha virt. eigenvalues -- 0.55502 0.56037 0.56322 0.57130 0.57464 Alpha virt. eigenvalues -- 0.57686 0.57748 0.58081 0.58603 0.58910 Alpha virt. eigenvalues -- 0.59056 0.59552 0.59843 0.60741 0.61233 Alpha virt. eigenvalues -- 0.62097 0.62378 0.63298 0.64261 0.64430 Alpha virt. eigenvalues -- 0.64764 0.64813 0.65187 0.66093 0.67001 Alpha virt. eigenvalues -- 0.68547 0.69117 0.69528 0.70125 0.71238 Alpha virt. eigenvalues -- 0.71461 0.72542 0.73014 0.74243 0.75468 Alpha virt. eigenvalues -- 0.76071 0.76370 0.77161 0.77262 0.77525 Alpha virt. eigenvalues -- 0.78290 0.78438 0.78644 0.79061 0.80210 Alpha virt. eigenvalues -- 0.80661 0.80883 0.81185 0.81568 0.82664 Alpha virt. eigenvalues -- 0.82859 0.83018 0.83853 0.84467 0.85159 Alpha virt. eigenvalues -- 0.85374 0.85891 0.86382 0.87039 0.87344 Alpha virt. eigenvalues -- 0.87789 0.88151 0.88932 0.89303 0.90568 Alpha virt. eigenvalues -- 0.91275 0.91342 0.92664 0.93238 0.93337 Alpha virt. eigenvalues -- 0.94412 0.95274 0.95629 0.96920 0.97376 Alpha virt. eigenvalues -- 0.99120 0.99305 1.00382 1.00926 1.01433 Alpha virt. eigenvalues -- 1.01702 1.03668 1.05470 1.08143 1.08864 Alpha virt. eigenvalues -- 1.09134 1.09772 1.10368 1.10822 1.11959 Alpha virt. eigenvalues -- 1.12936 1.13798 1.15570 1.16006 1.16760 Alpha virt. eigenvalues -- 1.18389 1.19129 1.19580 1.20104 1.21302 Alpha virt. eigenvalues -- 1.21966 1.22631 1.23956 1.25963 1.26831 Alpha virt. eigenvalues -- 1.27177 1.27442 1.28298 1.30042 1.30886 Alpha virt. eigenvalues -- 1.32411 1.33126 1.33788 1.34522 1.34992 Alpha virt. eigenvalues -- 1.35857 1.36367 1.36859 1.37369 1.37624 Alpha virt. eigenvalues -- 1.37827 1.38806 1.39660 1.39742 1.41361 Alpha virt. eigenvalues -- 1.42315 1.42694 1.43328 1.44774 1.45973 Alpha virt. eigenvalues -- 1.46394 1.47491 1.48288 1.49686 1.49958 Alpha virt. eigenvalues -- 1.50183 1.51359 1.52128 1.52927 1.53510 Alpha virt. eigenvalues -- 1.54565 1.56351 1.58377 1.59629 1.62036 Alpha virt. eigenvalues -- 1.63030 1.65308 1.65753 1.67565 1.68804 Alpha virt. eigenvalues -- 1.69477 1.72179 1.73981 1.74264 1.75123 Alpha virt. eigenvalues -- 1.75726 1.76572 1.76814 1.78125 1.78764 Alpha virt. eigenvalues -- 1.79678 1.79873 1.81004 1.81387 1.82053 Alpha virt. eigenvalues -- 1.82381 1.83452 1.83665 1.84956 1.85735 Alpha virt. eigenvalues -- 1.86096 1.87140 1.87751 1.88781 1.89615 Alpha virt. eigenvalues -- 1.90808 1.91223 1.92019 1.92439 1.92538 Alpha virt. eigenvalues -- 1.93070 1.93131 1.93582 1.94144 1.95481 Alpha virt. eigenvalues -- 1.95700 1.95977 1.96410 1.97134 1.97523 Alpha virt. eigenvalues -- 1.99307 1.99859 2.01761 2.01774 2.04104 Alpha virt. eigenvalues -- 2.04419 2.05443 2.05847 2.06004 2.07035 Alpha virt. eigenvalues -- 2.08419 2.08682 2.09744 2.10431 2.10560 Alpha virt. eigenvalues -- 2.10866 2.12729 2.13491 2.14091 2.15222 Alpha virt. eigenvalues -- 2.15832 2.17262 2.20091 2.21315 2.21847 Alpha virt. eigenvalues -- 2.22436 2.23376 2.23555 2.25303 2.25703 Alpha virt. eigenvalues -- 2.26627 2.27298 2.28086 2.28569 2.28954 Alpha virt. eigenvalues -- 2.29636 2.30984 2.31490 2.31762 2.32619 Alpha virt. eigenvalues -- 2.33913 2.34427 2.35033 2.35492 2.36282 Alpha virt. eigenvalues -- 2.38239 2.38730 2.39571 2.39762 2.40074 Alpha virt. eigenvalues -- 2.40508 2.42548 2.43508 2.44283 2.45198 Alpha virt. eigenvalues -- 2.46540 2.47953 2.48238 2.49106 2.49467 Alpha virt. eigenvalues -- 2.50014 2.50517 2.51057 2.52566 2.53414 Alpha virt. eigenvalues -- 2.54670 2.56282 2.56853 2.57160 2.58267 Alpha virt. eigenvalues -- 2.58454 2.59200 2.60495 2.61194 2.62048 Alpha virt. eigenvalues -- 2.62492 2.63715 2.63914 2.64810 2.65358 Alpha virt. eigenvalues -- 2.65535 2.67449 2.67815 2.69187 2.69939 Alpha virt. eigenvalues -- 2.70705 2.72006 2.73535 2.74368 2.74636 Alpha virt. eigenvalues -- 2.76600 2.77302 2.78686 2.80241 2.81074 Alpha virt. eigenvalues -- 2.81853 2.82764 2.83401 2.85742 2.87251 Alpha virt. eigenvalues -- 2.88542 2.89883 2.90626 2.92520 2.92929 Alpha virt. eigenvalues -- 2.94758 2.96131 3.00900 3.02468 3.04436 Alpha virt. eigenvalues -- 3.04621 3.05214 3.06422 3.07348 3.11272 Alpha virt. eigenvalues -- 3.13047 3.16451 3.16907 3.18471 3.20304 Alpha virt. eigenvalues -- 3.22067 3.24508 3.25178 3.28560 3.32304 Alpha virt. eigenvalues -- 3.35125 3.35272 3.37629 3.38719 3.44918 Alpha virt. eigenvalues -- 3.46069 3.46614 3.47260 3.48647 3.50280 Alpha virt. eigenvalues -- 3.51314 3.55842 3.57760 3.75401 3.77768 Alpha virt. eigenvalues -- 3.82064 3.94031 4.01161 4.03863 4.04055 Alpha virt. eigenvalues -- 4.07850 4.09482 4.10985 4.13182 4.13884 Alpha virt. eigenvalues -- 4.16719 4.19875 4.22518 4.24465 4.29256 Alpha virt. eigenvalues -- 4.31631 4.36477 4.38270 4.41192 4.42252 Alpha virt. eigenvalues -- 4.43043 4.45343 4.50648 4.61647 4.62606 Alpha virt. eigenvalues -- 4.66033 4.73543 4.83344 4.89072 5.25209 Alpha virt. eigenvalues -- 5.71609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329819 -0.000060 0.000000 -0.000418 -0.000008 -0.000002 2 F -0.000060 9.101666 0.000000 0.000017 -0.000074 -0.000001 3 F 0.000000 0.000000 9.096108 0.000000 0.000000 0.000000 4 O -0.000418 0.000017 0.000000 8.239238 -0.002429 0.003538 5 N -0.000008 -0.000074 0.000000 -0.002429 6.667838 0.288296 6 N -0.000002 -0.000001 0.000000 0.003538 0.288296 6.796209 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075206 -0.066284 8 N -0.080774 0.000000 0.000000 -0.017929 -0.000003 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109716 0.465081 11 C 0.000000 -0.000057 0.000000 0.000336 0.387000 -0.102475 12 C 0.001313 -0.006385 0.000000 -0.056585 0.253028 -0.048757 13 C 0.001224 0.001389 -0.000028 0.226040 -0.047586 -0.002010 14 C -0.054161 -0.007114 0.000000 -0.041715 0.003335 0.000018 15 C 0.000602 -0.000122 0.000000 -0.005559 -0.000077 0.000000 16 C 0.301945 0.000254 0.000000 -0.009494 0.000103 -0.000032 17 C 0.305660 0.000000 0.000000 -0.000038 0.000000 0.000001 18 C -0.074498 0.000000 0.000000 0.000409 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004102 0.000000 0.000000 0.000087 0.000000 -0.000002 21 C 0.000280 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000040 0.000000 0.000000 -0.000110 0.000000 0.000002 26 C -0.000197 -0.059986 0.003467 -0.046432 -0.003216 -0.000127 27 C 0.000003 0.002826 -0.038528 -0.007482 0.000932 0.000044 28 C 0.000000 -0.000048 0.287343 0.000758 -0.000017 0.000002 29 C 0.000000 0.002826 -0.043454 -0.000005 0.000013 0.000000 30 C -0.000001 -0.042720 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279402 0.000107 0.002915 -0.001149 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005529 -0.048853 33 H 0.000000 0.000112 0.000000 0.000010 -0.042925 0.003753 34 H 0.001195 0.000001 0.000000 0.278406 -0.000489 0.001981 35 H -0.002110 0.016077 0.000000 0.003488 0.000021 -0.000002 36 H -0.030046 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000047 0.000000 0.000000 0.000090 0.000000 -0.000003 41 H 0.000000 -0.000016 -0.000893 0.016899 -0.000031 0.000014 42 H 0.000000 -0.000019 -0.001150 0.000000 0.000000 0.000000 43 H 0.000000 0.000006 -0.000018 0.000000 0.000000 0.000000 44 H 0.000150 0.014735 0.000000 0.003341 -0.032166 0.003070 45 H -0.000716 0.000135 0.000000 -0.002242 -0.032510 0.004417 46 H 0.000101 -0.000005 0.000000 0.011256 -0.000001 0.000000 47 H 0.002950 -0.000003 0.000000 0.000156 0.000001 0.000000 48 H -0.000246 0.000042 0.000000 0.000019 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080774 0.000000 0.000000 0.000000 0.001313 2 F 0.000000 0.000000 0.000000 0.000000 -0.000057 -0.006385 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000024 -0.017929 0.000000 0.000266 0.000336 -0.056585 5 N -0.075206 -0.000003 0.000000 -0.109716 0.387000 0.253028 6 N -0.066284 -0.000027 0.000000 0.465081 -0.102475 -0.048757 7 N 6.758714 0.000000 0.000000 0.451358 0.505142 0.005639 8 N 0.000000 6.969172 0.000000 0.000000 -0.000002 -0.005117 9 N 0.000000 0.000000 6.735260 0.000000 0.000000 0.000000 10 C 0.451358 0.000000 0.000000 4.689499 -0.115494 0.007763 11 C 0.505142 -0.000002 0.000000 -0.115494 4.687374 -0.036306 12 C 0.005639 -0.005117 0.000000 0.007763 -0.036306 5.027592 13 C 0.000001 -0.003065 0.000000 0.000289 -0.003804 0.329399 14 C 0.000000 -0.056894 0.000000 0.000005 0.000088 -0.061429 15 C 0.000000 -0.005357 0.000000 0.000000 0.000000 0.004766 16 C 0.000000 0.400644 0.000000 0.000001 -0.000008 -0.007632 17 C 0.000000 -0.098536 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.400410 0.000000 0.000000 0.000000 -0.000028 19 C 0.000000 0.000000 0.899730 0.000000 0.000000 0.000000 20 C 0.000000 -0.060902 0.000013 0.000000 0.000000 0.000020 21 C 0.000000 0.004762 -0.000096 0.000000 0.000000 0.000000 22 C 0.000000 -0.000117 -0.000092 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.103303 0.000000 0.000000 0.000000 24 C 0.000000 0.000620 -0.000091 0.000000 0.000000 0.000000 25 C 0.000000 -0.007581 -0.000095 0.000000 0.000000 -0.000003 26 C -0.000253 0.000028 0.000000 -0.000019 0.004323 -0.065011 27 C -0.000162 -0.000004 0.000000 0.000082 0.001750 0.000820 28 C -0.000014 0.000000 0.000000 0.000002 -0.000011 -0.000018 29 C 0.000000 0.000000 0.000000 0.000000 -0.000056 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000317 -0.000116 31 C 0.000037 0.000005 0.000000 0.000001 0.000171 -0.001299 32 H -0.042563 0.000000 0.000000 0.398111 0.006013 -0.000147 33 H -0.030918 0.000000 0.000000 0.005228 0.384830 0.001832 34 H 0.000003 0.056688 0.000000 0.000015 0.000033 -0.001927 35 H 0.000000 0.004161 0.000000 0.000000 -0.000002 -0.002003 36 H 0.000000 0.004413 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000008 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000556 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010652 0.000000 0.000000 0.000000 0.000005 41 H 0.000002 0.000003 0.000000 0.000029 -0.000030 0.000516 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000132 0.000171 0.000000 -0.000238 -0.001146 0.358876 45 H -0.000216 0.002816 0.000000 0.000074 0.004138 0.368793 46 H 0.000000 0.004462 0.000000 0.000000 0.000000 0.000406 47 H 0.000000 -0.000336 0.000000 0.000000 0.000000 -0.000067 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000061 13 14 15 16 17 18 1 S 0.001224 -0.054161 0.000602 0.301945 0.305660 -0.074498 2 F 0.001389 -0.007114 -0.000122 0.000254 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.226040 -0.041715 -0.005559 -0.009494 -0.000038 0.000409 5 N -0.047586 0.003335 -0.000077 0.000103 0.000000 -0.000001 6 N -0.002010 0.000018 0.000000 -0.000032 0.000001 -0.000003 7 N 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003065 -0.056894 -0.005357 0.400644 -0.098536 0.400410 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000289 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003804 0.000088 0.000000 -0.000008 0.000000 0.000000 12 C 0.329399 -0.061429 0.004766 -0.007632 -0.000063 -0.000028 13 C 4.901507 0.326755 -0.037050 -0.025989 -0.000048 0.000323 14 C 0.326755 5.132201 0.355434 0.317921 0.002451 0.004616 15 C -0.037050 0.355434 4.954920 -0.052278 -0.000020 0.000068 16 C -0.025989 0.317921 -0.052278 5.120298 -0.062534 -0.052411 17 C -0.000048 0.002451 -0.000020 -0.062534 5.398196 0.510708 18 C 0.000323 0.004616 0.000068 -0.052411 0.510708 4.716080 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000022 -0.000141 0.000007 0.012010 -0.071505 0.331092 21 C 0.000000 0.000002 0.000000 -0.000077 -0.018893 -0.045772 22 C 0.000000 0.000000 0.000000 0.000002 0.000184 0.006485 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000603 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000199 0.006653 25 C 0.000007 -0.000021 -0.000003 -0.000127 0.010590 -0.041832 26 C 0.290474 -0.045381 -0.009713 0.005397 0.000000 0.000005 27 C -0.035904 0.000413 0.001252 -0.000094 0.000000 0.000000 28 C 0.005234 -0.000024 0.000006 0.000001 0.000000 0.000000 29 C -0.000177 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006586 -0.000118 -0.000125 -0.000001 0.000000 0.000000 31 C -0.057259 -0.003800 -0.002439 0.000189 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000169 0.000005 0.000000 0.000000 0.000000 0.000000 34 H -0.028352 -0.008868 0.000519 -0.006955 0.000470 0.000219 35 H -0.027422 0.359491 -0.034440 -0.033881 0.000025 0.000028 36 H 0.000001 -0.000043 0.000001 0.001947 0.361099 -0.006281 37 H 0.000000 0.000000 0.000000 -0.000003 0.005164 -0.011465 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000176 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000168 40 H -0.000029 -0.000007 0.000001 -0.000203 0.000349 -0.012428 41 H -0.014504 0.000428 0.000043 -0.000008 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000130 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.028721 0.000802 -0.000121 0.000334 0.000000 -0.000010 45 H -0.032579 -0.009559 0.000047 0.006405 -0.000110 0.000539 46 H -0.006704 -0.033486 0.382157 -0.008591 -0.000006 0.000028 47 H 0.004323 -0.028965 0.379678 -0.003112 -0.000106 -0.000026 48 H -0.008258 -0.028329 0.378356 0.005307 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004102 0.000280 0.000001 -0.000001 0.000017 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 0.000087 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.060902 0.004762 -0.000117 -0.000011 0.000620 9 N 0.899730 0.000013 -0.000096 -0.000092 -0.103303 -0.000091 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000020 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000022 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000141 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012010 -0.000077 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071505 -0.018893 0.000184 -0.000002 -0.000199 18 C -0.000001 0.331092 -0.045772 0.006485 0.000603 0.006653 19 C 4.711602 0.001117 0.005115 -0.041361 0.218126 -0.041600 20 C 0.001117 4.817077 0.526813 -0.023409 -0.023691 -0.023738 21 C 0.005115 0.526813 4.960851 0.497060 -0.033465 -0.049101 22 C -0.041361 -0.023409 0.497060 4.857900 0.525398 -0.028581 23 C 0.218126 -0.023691 -0.033465 0.525398 4.908407 0.523667 24 C -0.041600 -0.023738 -0.049101 -0.028581 0.523667 4.877517 25 C 0.004850 0.485403 -0.061427 -0.047605 -0.031725 0.479061 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000921 -0.000007 0.000000 0.000000 0.000028 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006308 0.002692 0.000064 0.000000 0.000001 37 H -0.000219 -0.036185 0.367861 -0.034231 0.003710 0.000553 38 H -0.006535 0.003075 -0.030152 0.374137 -0.041614 0.004362 39 H -0.006644 0.003106 0.000538 0.004404 -0.042036 0.374980 40 H -0.000206 -0.038643 0.005094 0.000528 0.003821 -0.037196 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000029 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 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 25 26 27 28 29 30 1 S 0.000040 -0.000197 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059986 0.002826 -0.000048 0.002826 -0.042720 3 F 0.000000 0.003467 -0.038528 0.287343 -0.043454 0.003238 4 O -0.000110 -0.046432 -0.007482 0.000758 -0.000005 -0.000061 5 N 0.000000 -0.003216 0.000932 -0.000017 0.000013 -0.000007 6 N 0.000002 -0.000127 0.000044 0.000002 0.000000 0.000001 7 N 0.000000 -0.000253 -0.000162 -0.000014 0.000000 0.000004 8 N -0.007581 0.000028 -0.000004 0.000000 0.000000 0.000000 9 N -0.000095 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000019 0.000082 0.000002 0.000000 -0.000001 11 C 0.000000 0.004323 0.001750 -0.000011 -0.000056 -0.000317 12 C -0.000003 -0.065011 0.000820 -0.000018 0.000003 -0.000116 13 C 0.000007 0.290474 -0.035904 0.005234 -0.000177 0.006586 14 C -0.000021 -0.045381 0.000413 -0.000024 0.000017 -0.000118 15 C -0.000003 -0.009713 0.001252 0.000006 0.000011 -0.000125 16 C -0.000127 0.005397 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010590 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041832 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004850 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485403 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061427 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047605 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031725 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.479061 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.986035 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223037 0.421103 -0.000193 -0.025413 -0.063839 27 C 0.000000 0.421103 5.148381 0.439630 -0.077260 -0.037261 28 C 0.000000 -0.000193 0.439630 4.549156 0.484923 -0.005432 29 C 0.000000 -0.025413 -0.077260 0.484923 5.048312 0.433533 30 C 0.000000 -0.063839 -0.037261 -0.005432 0.433533 5.013940 31 C 0.000000 0.401585 -0.027645 -0.045342 -0.021605 0.501309 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000303 -0.000290 -0.000032 0.000051 0.000817 34 H 0.000382 0.005880 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009855 -0.000300 0.000011 -0.000017 0.000245 36 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005105 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000582 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030706 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371995 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033784 0.363659 -0.038280 0.006106 -0.000256 42 H 0.000000 -0.000058 0.005987 -0.033984 0.367244 -0.033335 43 H 0.000000 0.005994 0.000248 0.003322 -0.031306 0.361540 44 H 0.000000 -0.008887 -0.000191 0.000008 -0.000014 0.000203 45 H -0.000001 0.005230 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001770 0.000474 0.000000 -0.000001 0.000004 47 H 0.000000 0.000076 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008002 0.000303 -0.000093 -0.000016 -0.000017 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001195 -0.002110 -0.030046 2 F 0.279402 0.000000 0.000112 0.000001 0.016077 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002915 0.000002 0.000010 0.278406 0.003488 0.000000 5 N -0.001149 0.005529 -0.042925 -0.000489 0.000021 0.000000 6 N -0.000015 -0.048853 0.003753 0.001981 -0.000002 0.000000 7 N 0.000037 -0.042563 -0.030918 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.056688 0.004161 0.004413 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398111 0.005228 0.000015 0.000000 0.000000 11 C 0.000171 0.006013 0.384830 0.000033 -0.000002 0.000000 12 C -0.001299 -0.000147 0.001832 -0.001927 -0.002003 0.000000 13 C -0.057259 0.000002 -0.000169 -0.028352 -0.027422 0.000001 14 C -0.003800 0.000000 0.000005 -0.008868 0.359491 -0.000043 15 C -0.002439 0.000000 0.000000 0.000519 -0.034440 0.000001 16 C 0.000189 0.000000 0.000000 -0.006955 -0.033881 0.001947 17 C 0.000000 0.000000 0.000000 0.000470 0.000025 0.361099 18 C 0.000000 0.000000 0.000000 0.000219 0.000028 -0.006281 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000921 0.000003 -0.006308 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002692 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000064 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000028 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000382 0.000000 -0.000179 26 C 0.401585 0.000000 0.000303 0.005880 -0.009855 0.000000 27 C -0.027645 0.000001 -0.000290 0.000150 -0.000300 0.000000 28 C -0.045342 0.000000 -0.000032 -0.000006 0.000011 0.000000 29 C -0.021605 0.000000 0.000051 0.000000 -0.000017 0.000000 30 C 0.501309 0.000000 0.000817 0.000003 0.000245 0.000000 31 C 4.676930 0.000000 0.002009 -0.000118 0.002332 0.000000 32 H 0.000000 0.553146 -0.000143 0.000000 0.000000 0.000000 33 H 0.002009 -0.000143 0.518509 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359701 0.000005 -0.000003 35 H 0.002332 0.000000 -0.000002 0.000005 0.589900 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.497761 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002094 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001562 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003987 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030597 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000618 0.000006 0.001174 0.000021 0.001048 0.000000 45 H 0.000134 -0.000015 -0.000097 0.002619 0.000169 -0.000001 46 H 0.000053 0.000000 0.000000 0.000122 0.005065 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003249 0.000000 48 H 0.001657 0.000000 0.000000 -0.000037 -0.003411 0.000000 37 38 39 40 41 42 1 S -0.000045 0.000000 0.000000 0.000047 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000893 -0.001150 4 O 0.000000 0.000000 0.000000 0.000090 0.016899 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000031 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000014 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000008 0.000001 0.000000 0.010652 0.000003 0.000000 9 N -0.000001 0.000556 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000516 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014504 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000003 0.000000 0.000000 -0.000203 -0.000008 0.000000 17 C 0.005164 0.000004 0.000002 0.000349 0.000000 0.000000 18 C -0.011465 -0.000176 -0.000168 -0.012428 0.000000 0.000000 19 C -0.000219 -0.006535 -0.006644 -0.000206 0.000000 0.000000 20 C -0.036185 0.003075 0.003106 -0.038643 0.000000 0.000000 21 C 0.367861 -0.030152 0.000538 0.005094 0.000000 0.000000 22 C -0.034231 0.374137 0.004404 0.000528 0.000000 0.000000 23 C 0.003710 -0.041614 -0.042036 0.003821 0.000000 0.000000 24 C 0.000553 0.004362 0.374980 -0.037196 0.000000 0.000000 25 C 0.005105 0.000582 -0.030706 0.371995 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033784 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363659 0.005987 28 C 0.000000 0.000000 0.000000 0.000000 -0.038280 -0.033984 29 C 0.000000 0.000000 0.000000 0.000000 0.006106 0.367244 30 C 0.000000 0.000000 0.000000 0.000000 -0.000256 -0.033335 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003987 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.001562 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002094 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579922 -0.005138 0.000016 -0.000146 0.000000 0.000000 38 H -0.005138 0.567136 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.567969 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570992 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559480 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565910 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005797 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000064 0.000075 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000150 -0.000716 0.000101 0.002950 -0.000246 2 F 0.000006 0.014735 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003341 -0.002242 0.011256 0.000156 0.000019 5 N 0.000000 -0.032166 -0.032510 -0.000001 0.000001 0.000000 6 N 0.000000 0.003070 0.004417 0.000000 0.000000 0.000000 7 N 0.000000 0.000132 -0.000216 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002816 0.004462 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000074 0.000000 0.000000 0.000000 11 C -0.000003 -0.001146 0.004138 0.000000 0.000000 0.000000 12 C 0.000005 0.358876 0.368793 0.000406 -0.000067 0.000061 13 C -0.000130 -0.028721 -0.032579 -0.006704 0.004323 -0.008258 14 C 0.000000 0.000802 -0.009559 -0.033486 -0.028965 -0.028329 15 C 0.000001 -0.000121 0.000047 0.382157 0.379678 0.378356 16 C 0.000000 0.000334 0.006405 -0.008591 -0.003112 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005994 -0.008887 0.005230 -0.001770 0.000076 0.008002 27 C 0.000248 -0.000191 -0.000085 0.000474 0.000015 0.000303 28 C 0.003322 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031306 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361540 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030597 0.000618 0.000134 0.000053 0.000072 0.001657 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000122 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005797 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562756 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558910 -0.022839 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022839 0.554124 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575316 -0.028524 -0.026947 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582403 -0.027670 48 H -0.000001 -0.000006 -0.000005 -0.026947 -0.027670 0.576071 Mulliken charges: 1 1 S 0.293859 2 F -0.302882 3 F -0.306193 4 O -0.596749 5 N -0.258485 6 N -0.297832 7 N -0.505392 8 N -0.522496 9 N -0.532427 10 C 0.207664 11 C 0.278513 12 C -0.067945 13 C 0.266249 14 C -0.123929 15 C -0.310565 16 C 0.090690 17 C -0.342846 18 C 0.266834 19 C 0.256024 20 C 0.101573 21 C -0.132076 22 C -0.090769 23 C 0.092115 24 C -0.086933 25 C -0.122630 26 C -0.000771 27 C -0.162870 28 C 0.353098 29 C -0.143715 30 C -0.137818 31 C 0.312438 32 H 0.128911 33 H 0.155928 34 H 0.338034 35 H 0.134651 36 H 0.172797 37 H 0.123002 38 H 0.133894 39 H 0.133177 40 H 0.128695 41 H 0.135700 42 H 0.131345 43 H 0.133951 44 H 0.150779 45 H 0.151396 46 H 0.126488 47 H 0.122436 48 H 0.125082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293859 2 F -0.302882 3 F -0.306193 4 O -0.258715 5 N -0.258485 6 N -0.297832 7 N -0.505392 8 N -0.522496 9 N -0.532427 10 C 0.336574 11 C 0.434441 12 C 0.234229 13 C 0.266249 14 C 0.010722 15 C 0.063440 16 C 0.090690 17 C -0.170049 18 C 0.266834 19 C 0.256024 20 C 0.101573 21 C -0.009074 22 C 0.043125 23 C 0.092115 24 C 0.046243 25 C 0.006065 26 C -0.000771 27 C -0.027170 28 C 0.353098 29 C -0.012370 30 C -0.003867 31 C 0.312438 Electronic spatial extent (au): = 100146.4176 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2874 Y= 0.7299 Z= -3.0430 Tot= 11.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6609 YY= -194.0932 ZZ= -230.2175 XY= -91.6485 XZ= -85.6547 YZ= -5.3829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3297 YY= 13.8974 ZZ= -22.2270 XY= -91.6485 XZ= -85.6547 YZ= -5.3829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.8348 YYY= -5071.4931 ZZZ= -3868.9641 XYY= -952.1930 XXY= -1662.2369 XXZ= -1203.8175 XZZ= -958.3285 YZZ= -1530.0769 YYZ= -1182.4732 XYZ= -530.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.5222 YYYY= -93340.2289 ZZZZ= -58579.2896 XXXY= -2110.3167 XXXZ= -2729.1144 YYYX= -11215.8375 YYYZ= -26860.2813 ZZZX= -11961.8215 ZZZY= -23551.0072 XXYY= -15984.2554 XXZZ= -10817.4045 YYZZ= -21408.6209 XXYZ= -8356.8710 YYXZ= -4718.3707 ZZXY= -5119.3792 N-N= 3.103026829389D+03 E-N=-1.040686787163D+04 KE= 1.781548091652D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \14-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=acetonitrile)\\gaussian input\\0,1\S,-2.977090236 8,7.9821799093,6.7097587475\F,-1.9901122813,10.8246076933,2.7854295252 \F,2.388416247,9.3364282949,-0.0833915561\O,1.1046978944,8.427042283,4 .4707550095\N,1.1208322828,11.247547203,5.0753131602\N,2.1656224938,10 .9733479738,5.904748601\N,2.660511173,12.7323131095,4.557303843\N,-0.4 905329141,7.3695093339,6.5054426906\N,3.7568095658,4.16162955,12.00769 74733\C,3.0567090405,11.8886597818,5.5527322931\C,1.438729417,12.29544 43068,4.2845369287\C,-0.0950486296,10.4497862725,5.1098877448\C,-0.041 6069779,9.1997868637,4.1733115347\C,-1.3464219083,8.3397699619,4.38065 30242\C,-1.3718505069,7.1071311798,3.4528114328\C,-1.4712083387,7.8906 390308,5.8178683434\C,-2.1903082566,7.2709627348,8.0722011324\C,-0.870 2219767,7.0173102753,7.7914884491\C,2.973715995,4.6468624366,11.295703 2195\C,0.117822966,6.4144500034,8.7036625334\C,-0.1280335267,6.3212588 95,10.085747141\C,0.8010332524,5.74098307,10.9377670821\C,2.0103341273 ,5.2433285533,10.4203025862\C,2.2710742069,5.3369154203,9.0426425156\C ,1.3322426117,5.9166119405,8.1990462471\C,0.0807502452,9.6466150628,2. 7130985725\C,1.1942436676,9.2821731338,1.9475032788\C,1.2986141345,9.7 056480789,0.6286639601\C,0.330745909,10.4903587158,0.0154336295\C,-0.7 846756527,10.8615232075,0.7655446024\C,-0.8864258095,10.4381144418,2.0 835375516\H,4.0224984788,11.9538740833,6.0353159947\H,0.76107232,12.70 2901389,3.5481507319\H,0.928475847,7.9825545564,5.3245515294\H,-2.2044 649927,8.9735950293,4.1452242604\H,-2.7408750998,7.0666343932,8.978340 0766\H,-1.0457017744,6.7188994615,10.5049003518\H,0.600986733,5.677536 0915,12.001524958\H,3.2026685119,4.9535807507,8.6412320531\H,1.5321116 539,5.98022922,7.1362436353\H,1.9708275158,8.6702243681,2.3862565425\H ,0.4480779552,10.8002029393,-1.0164397564\H,-1.5737823133,11.472513534 7,0.3424423659\H,-0.9351335173,11.0900290068,4.8392413075\H,-0.2231921 945,10.1261115766,6.1429284345\H,-0.4929152945,6.4822745448,3.62578031 95\H,-2.2672770341,6.5098404257,3.642790199\H,-1.3821080087,7.41306991 13,2.4042736988\\Version=ES64L-G09RevD.01\HF=-1795.4440615\RMSD=7.542e -09\RMSF=1.279e-06\Dipole=-4.4407997,0.2871764,-1.1971956\Quadrupole=6 .1928999,10.3323481,-16.525248,-68.1384092,-63.6821607,-4.0020537\PG=C 01 [X(C22H17F2N5O1S1)]\\@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 11 hours 47 minutes 4.7 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:01:30 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,72=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=2,98=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=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-15258.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9770902368,7.9821799093,6.7097587475 F,0,-1.9901122813,10.8246076933,2.7854295252 F,0,2.388416247,9.3364282949,-0.0833915561 O,0,1.1046978944,8.427042283,4.4707550095 N,0,1.1208322828,11.247547203,5.0753131602 N,0,2.1656224938,10.9733479738,5.904748601 N,0,2.660511173,12.7323131095,4.557303843 N,0,-0.4905329141,7.3695093339,6.5054426906 N,0,3.7568095658,4.16162955,12.0076974733 C,0,3.0567090405,11.8886597818,5.5527322931 C,0,1.438729417,12.2954443068,4.2845369287 C,0,-0.0950486296,10.4497862725,5.1098877448 C,0,-0.0416069779,9.1997868637,4.1733115347 C,0,-1.3464219083,8.3397699619,4.3806530242 C,0,-1.3718505069,7.1071311798,3.4528114328 C,0,-1.4712083387,7.8906390308,5.8178683434 C,0,-2.1903082566,7.2709627348,8.0722011324 C,0,-0.8702219767,7.0173102753,7.7914884491 C,0,2.973715995,4.6468624366,11.2957032195 C,0,0.117822966,6.4144500034,8.7036625334 C,0,-0.1280335267,6.321258895,10.085747141 C,0,0.8010332524,5.74098307,10.9377670821 C,0,2.0103341273,5.2433285533,10.4203025862 C,0,2.2710742069,5.3369154203,9.0426425156 C,0,1.3322426117,5.9166119405,8.1990462471 C,0,0.0807502452,9.6466150628,2.7130985725 C,0,1.1942436676,9.2821731338,1.9475032788 C,0,1.2986141345,9.7056480789,0.6286639601 C,0,0.330745909,10.4903587158,0.0154336295 C,0,-0.7846756527,10.8615232075,0.7655446024 C,0,-0.8864258095,10.4381144418,2.0835375516 H,0,4.0224984788,11.9538740833,6.0353159947 H,0,0.76107232,12.702901389,3.5481507319 H,0,0.928475847,7.9825545564,5.3245515294 H,0,-2.2044649927,8.9735950293,4.1452242604 H,0,-2.7408750998,7.0666343932,8.9783400766 H,0,-1.0457017744,6.7188994615,10.5049003518 H,0,0.600986733,5.6775360915,12.001524958 H,0,3.2026685119,4.9535807507,8.6412320531 H,0,1.5321116539,5.98022922,7.1362436353 H,0,1.9708275158,8.6702243681,2.3862565425 H,0,0.4480779552,10.8002029393,-1.0164397564 H,0,-1.5737823133,11.4725135347,0.3424423659 H,0,-0.9351335173,11.0900290068,4.8392413075 H,0,-0.2231921945,10.1261115766,6.1429284345 H,0,-0.4929152945,6.4822745448,3.6257803195 H,0,-2.2672770341,6.5098404257,3.642790199 H,0,-1.3821080087,7.4130699113,2.4042736988 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7526 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7266 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3639 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3532 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4141 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9786 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3507 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4546 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.325 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3259 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3062 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1643 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5764 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0924 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.093 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4737 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4319 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4069 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4062 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3877 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0844 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4064 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4052 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3889 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3996 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3994 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3887 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3881 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3419 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6043 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4023 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0877 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.5019 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.4176 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3598 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.584 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2075 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.574 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.217 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6127 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.952 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.432 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3166 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4257 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4761 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.3182 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5381 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6022 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1925 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1659 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.221 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9169 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5238 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.7376 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8324 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7728 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4605 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7207 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2157 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3978 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2141 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7094 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.609 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.652 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1928 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4577 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6506 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8706 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6606 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5168 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8097 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9515 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6352 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4091 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1984 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1154 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6861 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9205 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2196 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8528 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8503 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2186 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9293 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1509 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7826 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8566 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.918 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2251 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9022 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3813 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7146 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5972 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.588 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8115 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9834 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7762 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2404 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4857 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8893 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6251 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0563 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4328 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5109 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2223 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4904 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2873 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2127 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4858 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.3013 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9873 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0178 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0573 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4458 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3415 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4673 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 73.0726 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.2734 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.5768 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0052 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.066 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0408 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4273 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.9983 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6152 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.0568 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.1138 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.4238 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.795 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.0343 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.7244 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0321 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5909 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0557 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6064 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0557 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4158 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.441 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8069 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7213 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9798 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 54.0743 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 175.0078 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.5767 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.8512 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.2153 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.2001 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.6542 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.2793 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.6947 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8586 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5167 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7584 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4474 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1773 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0644 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.4006 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7759 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9824 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4741 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7915 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.8012 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5162 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5663 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1163 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9337 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9154 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4219 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2236 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7581 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4208 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7553 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2631 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3996 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1353 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6451 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.173 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0465 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.163 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6175 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6629 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9057 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0202 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2226 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.5026 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.6064 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.2935 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.5974 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3846 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.5966 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5079 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.5109 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5551 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0531 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3385 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8405 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3349 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8339 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.697 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8019 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8365 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0137 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3361 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4867 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.997 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1993 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1803 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9781 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) 0.0007 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.4997 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7978 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2974 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3514 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6902 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0042 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9542 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4851 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3893 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8268 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0476 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9548 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0528 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.087 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9053 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9584 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0357 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0492 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9566 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0021 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9665 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9919 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0394 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8251 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0513 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2056 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.918 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977090 7.982180 6.709759 2 9 0 -1.990112 10.824608 2.785430 3 9 0 2.388416 9.336428 -0.083392 4 8 0 1.104698 8.427042 4.470755 5 7 0 1.120832 11.247547 5.075313 6 7 0 2.165622 10.973348 5.904749 7 7 0 2.660511 12.732313 4.557304 8 7 0 -0.490533 7.369509 6.505443 9 7 0 3.756810 4.161630 12.007697 10 6 0 3.056709 11.888660 5.552732 11 6 0 1.438729 12.295444 4.284537 12 6 0 -0.095049 10.449786 5.109888 13 6 0 -0.041607 9.199787 4.173312 14 6 0 -1.346422 8.339770 4.380653 15 6 0 -1.371851 7.107131 3.452811 16 6 0 -1.471208 7.890639 5.817868 17 6 0 -2.190308 7.270963 8.072201 18 6 0 -0.870222 7.017310 7.791488 19 6 0 2.973716 4.646862 11.295703 20 6 0 0.117823 6.414450 8.703663 21 6 0 -0.128034 6.321259 10.085747 22 6 0 0.801033 5.740983 10.937767 23 6 0 2.010334 5.243329 10.420303 24 6 0 2.271074 5.336915 9.042643 25 6 0 1.332243 5.916612 8.199046 26 6 0 0.080750 9.646615 2.713099 27 6 0 1.194244 9.282173 1.947503 28 6 0 1.298614 9.705648 0.628664 29 6 0 0.330746 10.490359 0.015434 30 6 0 -0.784676 10.861523 0.765545 31 6 0 -0.886426 10.438114 2.083538 32 1 0 4.022498 11.953874 6.035316 33 1 0 0.761072 12.702901 3.548151 34 1 0 0.928476 7.982555 5.324552 35 1 0 -2.204465 8.973595 4.145224 36 1 0 -2.740875 7.066634 8.978340 37 1 0 -1.045702 6.718899 10.504900 38 1 0 0.600987 5.677536 12.001525 39 1 0 3.202669 4.953581 8.641232 40 1 0 1.532112 5.980229 7.136244 41 1 0 1.970828 8.670224 2.386257 42 1 0 0.448078 10.800203 -1.016440 43 1 0 -1.573782 11.472514 0.342442 44 1 0 -0.935134 11.090029 4.839241 45 1 0 -0.223192 10.126112 6.142928 46 1 0 -0.492915 6.482275 3.625780 47 1 0 -2.267277 6.509840 3.642790 48 1 0 -1.382108 7.413070 2.404274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945087 0.000000 3 F 8.761823 5.442088 0.000000 4 O 4.676755 4.262217 4.818212 0.000000 5 N 5.488807 3.885926 5.645474 2.884614 0.000000 6 N 6.003551 5.198308 6.211841 3.108950 1.361887 7 N 7.679803 5.329838 5.756920 4.578581 2.200790 8 N 2.569062 5.293859 7.454519 2.793401 4.436321 9 N 9.381373 12.746475 13.222915 9.057204 10.257512 10 C 7.280524 5.853254 6.223053 4.118716 2.094415 11 C 6.632150 4.020900 5.360642 3.887260 1.350731 12 C 4.117625 3.022394 5.863217 2.437083 1.454642 13 C 4.066103 2.891873 4.903387 1.414080 2.521546 14 C 2.865603 3.022167 5.905086 2.454327 3.876218 15 C 3.734998 3.827176 5.622642 2.985241 5.097943 16 C 1.752578 4.251249 7.198047 2.955966 4.305682 17 C 1.726588 6.373259 9.578338 5.016373 5.979817 18 C 2.557344 6.388294 8.832370 4.112776 5.407107 19 C 8.219935 11.628796 12.321461 8.022650 9.257185 20 C 4.001489 7.675830 9.534457 4.789776 6.126155 21 C 4.719436 8.777364 10.901154 6.122262 7.136696 22 C 6.096986 10.004716 11.700981 7.009235 8.049403 23 C 6.792926 10.268668 11.279362 6.808328 8.087692 24 C 6.323211 9.350144 9.964656 5.640166 7.210987 25 C 5.005487 8.027061 9.022717 4.500466 6.182336 26 C 5.300380 2.383562 3.638942 2.371747 3.037238 27 C 6.462901 3.636117 2.356592 2.665721 3.694764 28 C 7.630970 4.088940 1.353150 4.053899 4.709750 29 C 7.876975 3.629185 2.361213 4.970530 5.176867 30 C 6.959237 2.352525 3.621480 4.819234 4.728010 31 C 5.639540 1.363874 4.078466 3.702404 3.692558 32 H 8.076105 6.927373 6.852724 4.837350 3.136904 33 H 6.801091 3.417418 5.212436 4.387738 2.140025 34 H 4.143941 4.800267 5.762833 0.978566 3.280137 35 H 2.855992 2.306781 6.253591 3.369755 4.134432 36 H 2.457739 7.282730 10.657231 6.079265 6.901191 37 H 4.441761 8.794258 11.434883 6.629697 7.394791 38 H 6.790936 10.869340 12.752553 8.032808 8.903239 39 H 7.147896 9.783882 9.797521 5.818874 7.527538 40 H 4.952030 7.402949 8.007525 3.643406 5.671087 41 H 6.606661 4.526561 2.591789 2.270342 3.820486 42 H 8.908826 4.516589 2.603484 6.014345 6.145093 43 H 7.395568 2.561503 4.521417 5.787237 5.450837 44 H 4.162589 2.324128 6.193013 3.374640 2.075461 45 H 3.535773 3.857811 6.797879 2.728790 2.050322 46 H 4.234591 4.669437 5.496019 2.654896 5.235757 47 H 3.475329 4.407846 6.599205 3.966283 5.998106 48 H 4.626560 3.486193 4.909648 3.388612 5.301168 6 7 8 9 10 6 N 0.000000 7 N 2.270348 0.000000 8 N 4.517040 6.517974 0.000000 9 N 9.283177 11.409069 7.655405 0.000000 10 C 1.325046 1.363672 5.823513 10.092755 0.000000 11 C 2.213910 1.325898 5.737535 11.453368 2.095627 12 C 2.452867 3.620551 3.404715 10.097401 3.492856 13 C 3.318924 4.464038 2.998381 10.059254 4.328094 14 C 4.646833 5.948206 2.487706 10.083235 5.775461 15 C 5.785615 7.008746 3.188122 10.400250 6.847249 16 C 4.768352 6.488601 1.306162 8.919174 6.046197 17 C 6.113889 8.106251 2.313802 7.779736 7.429808 18 C 5.331639 7.455688 1.386406 6.880462 6.645514 19 C 8.351037 10.529892 6.508489 1.164312 9.242956 20 C 5.728085 7.973265 2.472732 5.406854 6.966519 21 C 6.662097 8.912984 3.748175 4.842509 7.854092 22 C 7.387220 9.646070 4.895482 3.517914 8.478243 23 C 7.297086 9.533225 5.108924 2.596165 8.303527 24 C 6.451889 8.658050 4.265594 3.518559 7.464720 25 C 5.615060 7.840942 2.881270 4.843998 6.755895 26 C 4.036526 4.424680 4.460207 11.401230 4.684721 27 C 4.411739 4.567764 5.222219 11.575587 4.822886 28 C 5.495074 5.142925 6.572299 12.894234 5.665941 29 C 6.187413 5.575191 7.248063 13.985890 6.328333 30 C 5.926903 5.454045 6.725110 13.852785 6.223216 31 C 4.919667 4.895266 5.396880 12.627068 5.448643 32 H 2.103917 2.155341 6.450184 9.821355 1.081614 33 H 3.243096 2.151075 6.225525 12.389177 3.154566 34 H 3.288161 5.113592 1.945229 8.201425 4.454111 35 H 5.117871 6.161636 3.328856 10.977718 6.177267 36 H 6.984490 8.990019 3.357230 7.735371 8.282433 37 H 7.040904 9.234233 4.089886 5.644656 8.251071 38 H 8.225837 10.460781 5.853299 3.501032 9.284156 39 H 6.693385 8.802334 4.902861 3.502477 7.593119 40 H 5.181617 7.315385 2.533594 5.655762 6.304083 41 H 4.209764 4.657218 4.971705 10.774474 4.643709 42 H 7.133217 6.300359 8.320419 14.988212 7.151483 43 H 6.720979 6.105849 7.482690 14.762873 6.982961 44 H 3.280794 3.962985 4.100752 11.018340 4.133000 45 H 2.545776 4.197885 2.793160 9.263421 3.769968 46 H 5.694845 7.062210 3.013245 9.679984 6.748480 47 H 6.685055 7.989906 3.477158 10.572388 7.805409 48 H 6.124973 7.019448 4.197188 11.366886 7.046048 11 12 13 14 15 11 C 0.000000 12 C 2.537742 0.000000 13 C 3.433200 1.562859 0.000000 14 C 4.838767 2.559275 1.576440 0.000000 15 C 5.959003 3.943281 2.582223 1.543028 0.000000 16 C 5.497377 2.990700 2.542085 1.510920 2.493442 17 C 7.263727 4.823933 4.851662 3.934720 4.694196 18 C 6.744528 4.424225 4.305927 3.689101 4.368503 19 C 10.488729 9.019731 8.974952 8.950926 9.297732 20 C 7.473925 5.407816 5.320489 4.953714 5.501852 21 C 8.473469 6.465679 6.576495 6.173083 6.794153 22 C 9.361255 7.545858 7.644032 7.372991 7.912796 23 C 9.365185 7.729188 7.673912 7.571864 7.966107 24 C 8.470743 6.870702 6.631791 6.620994 6.902954 25 C 7.484933 5.668309 5.373383 5.256145 5.590725 26 C 3.365980 2.533888 1.531943 2.554487 3.017648 27 C 3.821165 3.609193 2.547221 3.641885 3.685322 28 C 4.482419 4.751569 3.823168 4.789495 4.675412 29 C 4.765627 5.112378 4.369459 5.147141 5.114746 30 C 4.402609 4.417967 3.863469 4.443400 4.654206 31 C 3.701408 3.128132 2.571834 3.145057 3.634006 32 H 3.139707 4.480278 5.250620 6.680192 7.698003 33 H 1.080511 2.872019 3.647867 4.916453 5.989248 34 H 4.465759 2.679723 1.935993 2.488716 3.092132 35 H 4.932236 2.749428 2.174835 1.092428 2.157862 36 H 8.175655 5.780228 5.909711 4.970322 5.692744 37 H 8.715685 6.627927 6.874011 6.342244 7.070294 38 H 10.200511 8.411510 8.608142 8.304070 8.889113 39 H 8.717525 7.318033 6.965479 7.093168 7.244564 40 H 6.929855 5.170175 4.649850 4.631055 4.823959 41 H 4.126599 3.853940 2.742972 3.884709 3.841132 42 H 5.596203 6.160330 5.452948 6.196981 6.076605 43 H 5.029170 5.095209 4.710457 5.115948 5.363929 44 H 2.719549 1.090368 2.194281 2.818401 4.239857 45 H 3.304785 1.090119 2.184134 2.749232 4.203616 46 H 6.161019 4.254647 2.808619 2.179127 1.092196 47 H 6.900691 4.732243 3.531412 2.177397 1.092994 48 H 5.943912 4.265972 2.849350 2.183145 1.092307 16 17 18 19 20 16 C 0.000000 17 C 2.446042 0.000000 18 C 2.240327 1.373232 0.000000 19 C 7.764413 6.629028 5.716153 0.000000 20 C 3.609981 2.541619 1.473681 4.242542 0.000000 21 C 4.741504 3.034680 2.509772 3.726721 1.406872 22 C 5.999789 4.415929 3.784333 2.458814 2.431369 23 C 6.349157 5.222095 4.284306 1.431853 2.810690 24 C 5.561057 4.958450 3.775825 2.458894 2.431559 25 C 4.174461 3.776072 2.495694 3.727732 1.406163 26 C 3.889939 6.286606 5.797209 10.345428 6.806991 27 C 4.901094 7.280940 6.598771 10.584964 7.418100 28 C 6.155812 8.573594 7.952174 11.924052 8.799537 29 C 6.608618 9.035028 8.600664 12.975986 9.599150 30 C 5.901140 8.261668 8.009318 12.791863 9.143559 31 C 4.558161 6.898917 6.654537 11.545704 7.811815 32 H 6.836518 8.042234 7.168857 9.064438 7.283666 33 H 5.769971 7.660525 7.279628 11.393863 8.157064 34 H 2.451590 4.216960 3.201998 7.138943 3.812414 35 H 2.123252 4.280222 4.347700 9.831761 5.720280 36 H 3.504229 1.079797 2.215941 6.624351 2.944987 37 H 4.849979 2.744617 2.735406 4.590689 2.165857 38 H 6.886903 5.076408 4.656593 2.681477 3.413559 39 H 6.200227 5.897309 4.644295 2.681923 3.413841 40 H 3.795749 4.049496 2.697423 4.599695 2.155357 41 H 4.922532 7.183519 6.326154 9.827078 6.959293 42 H 7.671831 10.100496 9.676145 13.993974 10.668847 43 H 6.543748 8.819428 8.708164 13.683683 9.917436 44 H 3.388389 5.158756 5.030608 9.923679 6.156582 45 H 2.580803 3.967810 3.577855 8.172728 4.522177 46 H 2.783127 4.824296 4.216841 8.614754 5.114928 47 H 2.696534 4.494987 4.406925 9.460749 5.595554 48 H 3.447991 5.727022 5.425932 10.280206 6.552048 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417949 1.406356 0.000000 24 C 2.795124 2.432239 1.405237 0.000000 25 C 2.419873 2.795285 2.418077 1.388923 0.000000 26 C 8.090583 9.133342 9.083679 7.964556 6.750909 27 C 8.760505 9.670547 9.421603 8.189360 7.101256 28 C 10.145237 11.056390 10.784017 9.530296 8.465732 29 C 10.908854 11.919526 11.773429 10.574183 9.428344 30 C 10.388039 11.498196 11.514797 10.410055 9.175535 31 C 9.031003 10.164051 10.241029 9.188100 7.922495 32 H 8.084508 8.544699 8.264886 7.476339 6.954692 33 H 9.179109 10.152652 10.219215 9.312749 8.246865 34 H 5.152194 6.045583 5.885614 4.756698 3.562845 35 H 6.829075 8.100706 8.429474 7.565751 6.187642 36 H 2.934089 4.259322 5.289394 5.302424 4.303503 37 H 1.084400 2.134039 3.394675 3.879314 3.408115 38 H 2.148500 1.084262 2.162189 3.414703 3.879528 39 H 3.879529 3.414956 2.161182 1.084409 2.149756 40 H 3.401758 3.878569 3.399524 2.143426 1.083302 41 H 8.318955 9.114670 8.734476 7.450407 6.463644 42 H 11.985466 12.985505 12.810877 11.591202 10.466919 43 H 11.115647 12.278074 12.377880 11.319098 10.051828 44 H 7.135713 8.295697 8.602786 7.813237 6.572178 45 H 5.480126 6.577908 6.864848 6.129120 4.936283 46 H 6.472267 7.462504 7.346208 6.188205 4.956404 47 H 6.791437 7.951249 8.113981 7.150580 5.836774 48 H 7.859376 8.965628 8.970683 7.856469 6.571642 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414859 1.389087 0.000000 29 C 2.837569 2.436849 1.388737 0.000000 30 C 2.453147 2.794189 2.386395 1.394487 0.000000 31 C 1.399374 2.384091 2.725356 2.400269 1.388068 32 H 5.647827 5.643334 6.458015 7.211789 7.216138 33 H 3.240530 3.801459 4.218517 4.190539 3.677351 34 H 3.210517 3.628236 5.015717 5.901957 5.657552 35 H 2.779595 4.059115 5.017336 5.077700 4.123386 36 H 7.339695 8.356221 9.643597 10.074246 9.256236 37 H 8.399559 9.209602 10.580951 11.231537 10.586998 38 H 10.114302 10.697136 12.085294 12.919082 12.451548 39 H 8.180080 8.220492 9.508355 10.644635 10.622107 40 H 5.925626 6.159547 7.502124 8.514134 8.353463 41 H 2.152337 1.081697 2.147814 3.409334 3.875732 42 H 3.921116 3.412644 2.151239 1.083759 2.167697 43 H 3.419268 3.877600 3.384435 2.167669 1.083981 44 H 2.763322 4.020540 4.963376 5.023064 4.082874 45 H 3.476497 4.508098 5.735834 6.163255 5.456405 46 H 3.342923 3.674582 4.752096 5.456900 5.238692 47 H 4.027023 4.747837 5.658067 5.979295 5.423448 48 H 2.687759 3.215552 3.949047 4.255600 3.864478 31 32 33 34 35 31 C 0.000000 32 H 6.481637 0.000000 33 H 3.160475 4.169404 0.000000 34 H 4.452843 5.084244 5.046315 0.000000 35 H 2.851771 7.157484 4.801941 3.491173 0.000000 36 H 7.895832 8.848148 8.574270 5.258633 5.223336 37 H 9.207458 8.548029 9.352490 5.685967 6.846303 38 H 11.101440 9.311005 10.992767 7.071233 8.969728 39 H 9.476506 7.514454 9.589204 5.034581 8.100105 40 H 7.159043 6.564945 7.659193 2.766932 5.645214 41 H 3.373569 5.320465 4.367607 3.192642 4.540822 42 H 3.394388 7.989662 4.955170 6.955436 6.084016 43 H 2.138657 7.997429 4.152345 6.577425 4.593855 44 H 2.832184 5.172518 2.673086 3.655812 2.563621 45 H 4.125031 4.623655 3.787016 2.567278 3.040487 46 H 4.264039 7.492211 6.346236 2.675260 3.066904 47 H 4.446274 8.655805 6.894480 3.900006 2.515248 48 H 3.082121 7.938082 5.820996 3.767112 2.478390 36 37 38 39 40 36 H 0.000000 37 H 2.307578 0.000000 38 H 4.715642 2.456808 0.000000 39 H 6.316989 4.963694 4.310966 0.000000 40 H 4.778285 4.305648 4.962820 2.471792 0.000000 41 H 8.259976 8.878034 10.162974 7.379403 5.476397 42 H 11.135734 12.313801 13.990443 11.620731 9.532760 43 H 9.764866 11.231708 13.200212 11.583647 9.271866 44 H 6.048185 7.156723 9.107857 8.320609 6.121566 45 H 4.872236 5.595750 7.402179 6.688282 4.610435 46 H 5.834783 6.905350 8.485124 6.414749 4.083643 47 H 5.385388 6.973128 8.876267 7.571438 5.188454 48 H 6.721950 8.137272 9.952486 8.122125 5.739098 41 42 43 44 45 41 H 0.000000 42 H 4.293474 0.000000 43 H 4.959260 2.527149 0.000000 44 H 4.507460 6.023809 4.558000 0.000000 45 H 4.587583 7.222296 6.105942 1.770762 0.000000 46 H 3.520451 6.409382 6.070508 4.785337 4.436928 47 H 4.920129 6.891211 6.000113 4.917746 4.848339 48 H 3.580913 5.150100 4.557079 4.432706 4.762480 46 47 48 46 H 0.000000 47 H 1.774657 0.000000 48 H 1.774577 1.770105 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): 0.2268770 0.0712133 0.0648097 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 3103.0268293886 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. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.84D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-15258.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3678 3464. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3705 3591. Error on total polarization charges = 0.01088 SCF Done: E(RB3LYP) = -1795.44406148 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0078 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 0.13224693D+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= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. 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= 4.16D+02 1.14D+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= 7.93D+01 1.21D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.09D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.59D-03 7.49D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.28D-05 2.10D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.56D-08 8.00D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-11 2.23D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.27D-14 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 884 with 147 vectors. Isotropic polarizability for W= 0.000000 371.57 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 -- -88.93166 -24.72273 -24.71095 -19.15156 -14.42696 Alpha occ. eigenvalues -- -14.36136 -14.35860 -14.34508 -14.33042 -10.28368 Alpha occ. eigenvalues -- -10.27980 -10.27679 -10.27382 -10.25650 -10.24598 Alpha occ. eigenvalues -- -10.24171 -10.24023 -10.24010 -10.23634 -10.23402 Alpha occ. eigenvalues -- -10.22732 -10.22291 -10.22078 -10.21852 -10.21806 Alpha occ. eigenvalues -- -10.21165 -10.21131 -10.20957 -10.20870 -10.20606 Alpha occ. eigenvalues -- -10.18633 -7.99282 -5.95665 -5.95299 -5.95020 Alpha occ. eigenvalues -- -1.23015 -1.22174 -1.07995 -1.03681 -0.98454 Alpha occ. eigenvalues -- -0.91614 -0.90698 -0.88116 -0.87947 -0.84681 Alpha occ. eigenvalues -- -0.82713 -0.81580 -0.80221 -0.77912 -0.76895 Alpha occ. eigenvalues -- -0.75880 -0.74303 -0.73419 -0.67676 -0.66367 Alpha occ. eigenvalues -- -0.64819 -0.63468 -0.63012 -0.62735 -0.60787 Alpha occ. eigenvalues -- -0.59697 -0.59395 -0.56443 -0.56244 -0.54551 Alpha occ. eigenvalues -- -0.53930 -0.53575 -0.52383 -0.51673 -0.50021 Alpha occ. eigenvalues -- -0.49046 -0.48205 -0.47851 -0.47298 -0.46468 Alpha occ. eigenvalues -- -0.46321 -0.46162 -0.45220 -0.44494 -0.44204 Alpha occ. eigenvalues -- -0.43938 -0.43556 -0.43213 -0.42794 -0.42588 Alpha occ. eigenvalues -- -0.41916 -0.41036 -0.40517 -0.40348 -0.38692 Alpha occ. eigenvalues -- -0.38512 -0.38085 -0.38019 -0.37377 -0.37028 Alpha occ. eigenvalues -- -0.36578 -0.35857 -0.35473 -0.35116 -0.34361 Alpha occ. eigenvalues -- -0.33870 -0.33435 -0.30406 -0.30183 -0.29155 Alpha occ. eigenvalues -- -0.28954 -0.28738 -0.28340 -0.27397 -0.26868 Alpha occ. eigenvalues -- -0.26255 -0.24613 -0.23536 Alpha virt. eigenvalues -- -0.06857 -0.03846 -0.02527 -0.01937 -0.00565 Alpha virt. eigenvalues -- 0.00270 0.00637 0.02670 0.02819 0.04814 Alpha virt. eigenvalues -- 0.07477 0.08130 0.09376 0.09735 0.10068 Alpha virt. eigenvalues -- 0.11316 0.11904 0.12581 0.12758 0.13462 Alpha virt. eigenvalues -- 0.14349 0.14396 0.14778 0.15103 0.16093 Alpha virt. eigenvalues -- 0.16147 0.16600 0.17051 0.17218 0.17361 Alpha virt. eigenvalues -- 0.17727 0.18692 0.19100 0.19793 0.20439 Alpha virt. eigenvalues -- 0.21767 0.22194 0.22290 0.22838 0.23858 Alpha virt. eigenvalues -- 0.24347 0.25180 0.25715 0.26331 0.26967 Alpha virt. eigenvalues -- 0.28026 0.29308 0.29525 0.30354 0.30913 Alpha virt. eigenvalues -- 0.31985 0.32309 0.33189 0.34046 0.35485 Alpha virt. eigenvalues -- 0.36201 0.37708 0.38259 0.39024 0.39549 Alpha virt. eigenvalues -- 0.41942 0.42466 0.43709 0.45549 0.46919 Alpha virt. eigenvalues -- 0.47853 0.48344 0.48996 0.49720 0.50296 Alpha virt. eigenvalues -- 0.50714 0.51649 0.52021 0.52141 0.52930 Alpha virt. eigenvalues -- 0.53601 0.53732 0.54050 0.54860 0.55082 Alpha virt. eigenvalues -- 0.55502 0.56037 0.56322 0.57130 0.57464 Alpha virt. eigenvalues -- 0.57686 0.57748 0.58081 0.58603 0.58910 Alpha virt. eigenvalues -- 0.59056 0.59552 0.59843 0.60741 0.61233 Alpha virt. eigenvalues -- 0.62097 0.62378 0.63298 0.64261 0.64430 Alpha virt. eigenvalues -- 0.64764 0.64813 0.65187 0.66093 0.67001 Alpha virt. eigenvalues -- 0.68547 0.69117 0.69528 0.70125 0.71238 Alpha virt. eigenvalues -- 0.71461 0.72542 0.73014 0.74243 0.75468 Alpha virt. eigenvalues -- 0.76071 0.76370 0.77161 0.77262 0.77525 Alpha virt. eigenvalues -- 0.78290 0.78438 0.78644 0.79061 0.80210 Alpha virt. eigenvalues -- 0.80661 0.80883 0.81185 0.81568 0.82664 Alpha virt. eigenvalues -- 0.82859 0.83018 0.83853 0.84467 0.85159 Alpha virt. eigenvalues -- 0.85374 0.85891 0.86382 0.87039 0.87344 Alpha virt. eigenvalues -- 0.87789 0.88151 0.88932 0.89303 0.90568 Alpha virt. eigenvalues -- 0.91275 0.91342 0.92664 0.93238 0.93337 Alpha virt. eigenvalues -- 0.94412 0.95274 0.95629 0.96920 0.97376 Alpha virt. eigenvalues -- 0.99120 0.99305 1.00382 1.00926 1.01433 Alpha virt. eigenvalues -- 1.01702 1.03668 1.05470 1.08143 1.08864 Alpha virt. eigenvalues -- 1.09134 1.09772 1.10368 1.10822 1.11959 Alpha virt. eigenvalues -- 1.12936 1.13798 1.15570 1.16006 1.16760 Alpha virt. eigenvalues -- 1.18389 1.19129 1.19580 1.20104 1.21302 Alpha virt. eigenvalues -- 1.21966 1.22631 1.23956 1.25963 1.26831 Alpha virt. eigenvalues -- 1.27177 1.27442 1.28298 1.30042 1.30886 Alpha virt. eigenvalues -- 1.32411 1.33126 1.33788 1.34522 1.34992 Alpha virt. eigenvalues -- 1.35857 1.36367 1.36859 1.37369 1.37624 Alpha virt. eigenvalues -- 1.37827 1.38806 1.39660 1.39742 1.41361 Alpha virt. eigenvalues -- 1.42315 1.42694 1.43328 1.44774 1.45973 Alpha virt. eigenvalues -- 1.46394 1.47491 1.48288 1.49686 1.49958 Alpha virt. eigenvalues -- 1.50183 1.51359 1.52128 1.52927 1.53510 Alpha virt. eigenvalues -- 1.54565 1.56351 1.58377 1.59629 1.62036 Alpha virt. eigenvalues -- 1.63030 1.65308 1.65753 1.67565 1.68804 Alpha virt. eigenvalues -- 1.69477 1.72179 1.73981 1.74264 1.75123 Alpha virt. eigenvalues -- 1.75726 1.76572 1.76814 1.78125 1.78764 Alpha virt. eigenvalues -- 1.79678 1.79873 1.81004 1.81387 1.82053 Alpha virt. eigenvalues -- 1.82381 1.83452 1.83665 1.84956 1.85735 Alpha virt. eigenvalues -- 1.86096 1.87140 1.87751 1.88781 1.89615 Alpha virt. eigenvalues -- 1.90808 1.91223 1.92019 1.92439 1.92538 Alpha virt. eigenvalues -- 1.93070 1.93131 1.93582 1.94144 1.95481 Alpha virt. eigenvalues -- 1.95700 1.95977 1.96410 1.97134 1.97523 Alpha virt. eigenvalues -- 1.99307 1.99859 2.01761 2.01774 2.04104 Alpha virt. eigenvalues -- 2.04419 2.05443 2.05847 2.06004 2.07035 Alpha virt. eigenvalues -- 2.08419 2.08682 2.09744 2.10431 2.10560 Alpha virt. eigenvalues -- 2.10866 2.12729 2.13491 2.14091 2.15222 Alpha virt. eigenvalues -- 2.15832 2.17262 2.20091 2.21315 2.21847 Alpha virt. eigenvalues -- 2.22436 2.23376 2.23555 2.25303 2.25703 Alpha virt. eigenvalues -- 2.26627 2.27298 2.28086 2.28569 2.28954 Alpha virt. eigenvalues -- 2.29636 2.30984 2.31490 2.31762 2.32619 Alpha virt. eigenvalues -- 2.33913 2.34427 2.35033 2.35492 2.36282 Alpha virt. eigenvalues -- 2.38239 2.38730 2.39571 2.39762 2.40074 Alpha virt. eigenvalues -- 2.40508 2.42548 2.43508 2.44283 2.45198 Alpha virt. eigenvalues -- 2.46540 2.47953 2.48238 2.49106 2.49467 Alpha virt. eigenvalues -- 2.50014 2.50517 2.51057 2.52566 2.53414 Alpha virt. eigenvalues -- 2.54670 2.56282 2.56853 2.57160 2.58267 Alpha virt. eigenvalues -- 2.58454 2.59200 2.60495 2.61194 2.62048 Alpha virt. eigenvalues -- 2.62492 2.63715 2.63914 2.64810 2.65358 Alpha virt. eigenvalues -- 2.65535 2.67449 2.67815 2.69187 2.69939 Alpha virt. eigenvalues -- 2.70705 2.72006 2.73535 2.74368 2.74636 Alpha virt. eigenvalues -- 2.76600 2.77302 2.78686 2.80241 2.81074 Alpha virt. eigenvalues -- 2.81853 2.82764 2.83401 2.85742 2.87251 Alpha virt. eigenvalues -- 2.88542 2.89883 2.90626 2.92520 2.92929 Alpha virt. eigenvalues -- 2.94758 2.96131 3.00900 3.02468 3.04436 Alpha virt. eigenvalues -- 3.04621 3.05214 3.06422 3.07348 3.11272 Alpha virt. eigenvalues -- 3.13047 3.16451 3.16907 3.18471 3.20304 Alpha virt. eigenvalues -- 3.22067 3.24508 3.25178 3.28560 3.32304 Alpha virt. eigenvalues -- 3.35125 3.35272 3.37629 3.38719 3.44918 Alpha virt. eigenvalues -- 3.46069 3.46614 3.47260 3.48647 3.50280 Alpha virt. eigenvalues -- 3.51314 3.55842 3.57760 3.75401 3.77768 Alpha virt. eigenvalues -- 3.82064 3.94031 4.01161 4.03863 4.04055 Alpha virt. eigenvalues -- 4.07850 4.09482 4.10985 4.13182 4.13884 Alpha virt. eigenvalues -- 4.16719 4.19875 4.22518 4.24465 4.29256 Alpha virt. eigenvalues -- 4.31631 4.36477 4.38270 4.41192 4.42252 Alpha virt. eigenvalues -- 4.43043 4.45343 4.50648 4.61647 4.62606 Alpha virt. eigenvalues -- 4.66033 4.73543 4.83344 4.89072 5.25209 Alpha virt. eigenvalues -- 5.71609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.329819 -0.000060 0.000000 -0.000418 -0.000008 -0.000002 2 F -0.000060 9.101667 0.000000 0.000017 -0.000074 -0.000001 3 F 0.000000 0.000000 9.096108 0.000000 0.000000 0.000000 4 O -0.000418 0.000017 0.000000 8.239238 -0.002429 0.003538 5 N -0.000008 -0.000074 0.000000 -0.002429 6.667837 0.288297 6 N -0.000002 -0.000001 0.000000 0.003538 0.288297 6.796209 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075206 -0.066284 8 N -0.080774 0.000000 0.000000 -0.017929 -0.000003 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109716 0.465081 11 C 0.000000 -0.000057 0.000000 0.000336 0.387000 -0.102475 12 C 0.001313 -0.006385 0.000000 -0.056585 0.253028 -0.048757 13 C 0.001224 0.001389 -0.000028 0.226040 -0.047586 -0.002010 14 C -0.054161 -0.007114 0.000000 -0.041715 0.003335 0.000018 15 C 0.000602 -0.000122 0.000000 -0.005559 -0.000077 0.000000 16 C 0.301946 0.000254 0.000000 -0.009494 0.000103 -0.000032 17 C 0.305660 0.000000 0.000000 -0.000038 0.000000 0.000001 18 C -0.074498 0.000000 0.000000 0.000409 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004102 0.000000 0.000000 0.000087 0.000000 -0.000002 21 C 0.000280 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000040 0.000000 0.000000 -0.000110 0.000000 0.000002 26 C -0.000197 -0.059986 0.003467 -0.046432 -0.003216 -0.000127 27 C 0.000003 0.002826 -0.038528 -0.007482 0.000932 0.000044 28 C 0.000000 -0.000048 0.287343 0.000758 -0.000017 0.000002 29 C 0.000000 0.002826 -0.043454 -0.000005 0.000013 0.000000 30 C -0.000001 -0.042720 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279402 0.000107 0.002915 -0.001149 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005529 -0.048852 33 H 0.000000 0.000112 0.000000 0.000010 -0.042925 0.003753 34 H 0.001195 0.000001 0.000000 0.278406 -0.000489 0.001981 35 H -0.002110 0.016077 0.000000 0.003488 0.000021 -0.000002 36 H -0.030046 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000045 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000047 0.000000 0.000000 0.000090 0.000000 -0.000003 41 H 0.000000 -0.000016 -0.000893 0.016899 -0.000031 0.000014 42 H 0.000000 -0.000019 -0.001150 0.000000 0.000000 0.000000 43 H 0.000000 0.000006 -0.000018 0.000000 0.000000 0.000000 44 H 0.000150 0.014735 0.000000 0.003341 -0.032166 0.003070 45 H -0.000716 0.000135 0.000000 -0.002242 -0.032510 0.004417 46 H 0.000101 -0.000005 0.000000 0.011256 -0.000001 0.000000 47 H 0.002950 -0.000003 0.000000 0.000156 0.000001 0.000000 48 H -0.000246 0.000042 0.000000 0.000019 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080774 0.000000 0.000000 0.000000 0.001313 2 F 0.000000 0.000000 0.000000 0.000000 -0.000057 -0.006385 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000024 -0.017929 0.000000 0.000266 0.000336 -0.056585 5 N -0.075206 -0.000003 0.000000 -0.109716 0.387000 0.253028 6 N -0.066284 -0.000027 0.000000 0.465081 -0.102475 -0.048757 7 N 6.758715 0.000000 0.000000 0.451358 0.505141 0.005639 8 N 0.000000 6.969172 0.000000 0.000000 -0.000002 -0.005117 9 N 0.000000 0.000000 6.735263 0.000000 0.000000 0.000000 10 C 0.451358 0.000000 0.000000 4.689499 -0.115494 0.007763 11 C 0.505141 -0.000002 0.000000 -0.115494 4.687375 -0.036306 12 C 0.005639 -0.005117 0.000000 0.007763 -0.036306 5.027592 13 C 0.000001 -0.003065 0.000000 0.000289 -0.003804 0.329399 14 C 0.000000 -0.056894 0.000000 0.000005 0.000088 -0.061429 15 C 0.000000 -0.005357 0.000000 0.000000 0.000000 0.004766 16 C 0.000000 0.400644 0.000000 0.000001 -0.000008 -0.007632 17 C 0.000000 -0.098537 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.400410 0.000000 0.000000 0.000000 -0.000028 19 C 0.000000 0.000000 0.899729 0.000000 0.000000 0.000000 20 C 0.000000 -0.060902 0.000013 0.000000 0.000000 0.000020 21 C 0.000000 0.004762 -0.000096 0.000000 0.000000 0.000000 22 C 0.000000 -0.000117 -0.000092 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.103303 0.000000 0.000000 0.000000 24 C 0.000000 0.000620 -0.000091 0.000000 0.000000 0.000000 25 C 0.000000 -0.007581 -0.000095 0.000000 0.000000 -0.000003 26 C -0.000253 0.000028 0.000000 -0.000019 0.004323 -0.065011 27 C -0.000162 -0.000004 0.000000 0.000082 0.001750 0.000820 28 C -0.000014 0.000000 0.000000 0.000002 -0.000011 -0.000018 29 C 0.000000 0.000000 0.000000 0.000000 -0.000056 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000317 -0.000116 31 C 0.000037 0.000005 0.000000 0.000001 0.000171 -0.001299 32 H -0.042563 0.000000 0.000000 0.398111 0.006013 -0.000147 33 H -0.030918 0.000000 0.000000 0.005228 0.384830 0.001832 34 H 0.000003 0.056688 0.000000 0.000015 0.000033 -0.001927 35 H 0.000000 0.004161 0.000000 0.000000 -0.000002 -0.002003 36 H 0.000000 0.004413 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000008 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000556 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010652 0.000000 0.000000 0.000000 0.000005 41 H 0.000002 0.000003 0.000000 0.000029 -0.000030 0.000516 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000132 0.000171 0.000000 -0.000238 -0.001146 0.358876 45 H -0.000216 0.002816 0.000000 0.000074 0.004138 0.368793 46 H 0.000000 0.004462 0.000000 0.000000 0.000000 0.000406 47 H 0.000000 -0.000336 0.000000 0.000000 0.000000 -0.000067 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000061 13 14 15 16 17 18 1 S 0.001224 -0.054161 0.000602 0.301946 0.305660 -0.074498 2 F 0.001389 -0.007114 -0.000122 0.000254 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.226040 -0.041715 -0.005559 -0.009494 -0.000038 0.000409 5 N -0.047586 0.003335 -0.000077 0.000103 0.000000 -0.000001 6 N -0.002010 0.000018 0.000000 -0.000032 0.000001 -0.000003 7 N 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 8 N -0.003065 -0.056894 -0.005357 0.400644 -0.098537 0.400410 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000289 0.000005 0.000000 0.000001 0.000000 0.000000 11 C -0.003804 0.000088 0.000000 -0.000008 0.000000 0.000000 12 C 0.329399 -0.061429 0.004766 -0.007632 -0.000063 -0.000028 13 C 4.901508 0.326755 -0.037050 -0.025989 -0.000048 0.000323 14 C 0.326755 5.132200 0.355434 0.317921 0.002451 0.004616 15 C -0.037050 0.355434 4.954920 -0.052278 -0.000020 0.000068 16 C -0.025989 0.317921 -0.052278 5.120298 -0.062534 -0.052411 17 C -0.000048 0.002451 -0.000020 -0.062534 5.398197 0.510708 18 C 0.000323 0.004616 0.000068 -0.052411 0.510708 4.716080 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 20 C -0.000022 -0.000141 0.000007 0.012010 -0.071505 0.331092 21 C 0.000000 0.000002 0.000000 -0.000077 -0.018893 -0.045772 22 C 0.000000 0.000000 0.000000 0.000002 0.000184 0.006485 23 C 0.000000 0.000000 0.000000 0.000001 -0.000002 0.000603 24 C 0.000000 0.000000 0.000000 -0.000019 -0.000199 0.006653 25 C 0.000007 -0.000021 -0.000003 -0.000127 0.010590 -0.041832 26 C 0.290474 -0.045381 -0.009713 0.005397 0.000000 0.000005 27 C -0.035904 0.000413 0.001252 -0.000094 0.000000 0.000000 28 C 0.005234 -0.000024 0.000006 0.000001 0.000000 0.000000 29 C -0.000177 0.000017 0.000011 0.000000 0.000000 0.000000 30 C 0.006586 -0.000118 -0.000125 -0.000001 0.000000 0.000000 31 C -0.057259 -0.003800 -0.002439 0.000189 0.000000 0.000000 32 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 33 H -0.000169 0.000005 0.000000 0.000000 0.000000 0.000000 34 H -0.028352 -0.008868 0.000519 -0.006955 0.000470 0.000219 35 H -0.027422 0.359491 -0.034440 -0.033881 0.000025 0.000028 36 H 0.000001 -0.000043 0.000001 0.001947 0.361099 -0.006281 37 H 0.000000 0.000000 0.000000 -0.000003 0.005164 -0.011465 38 H 0.000000 0.000000 0.000000 0.000000 0.000004 -0.000176 39 H 0.000000 0.000000 0.000000 0.000000 0.000002 -0.000168 40 H -0.000029 -0.000007 0.000001 -0.000203 0.000349 -0.012428 41 H -0.014504 0.000428 0.000043 -0.000008 0.000000 0.000000 42 H 0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.000130 0.000000 0.000001 0.000000 0.000000 0.000000 44 H -0.028721 0.000802 -0.000121 0.000334 0.000000 -0.000010 45 H -0.032579 -0.009559 0.000047 0.006405 -0.000110 0.000539 46 H -0.006704 -0.033486 0.382157 -0.008591 -0.000006 0.000028 47 H 0.004323 -0.028965 0.379678 -0.003112 -0.000106 -0.000026 48 H -0.008258 -0.028329 0.378356 0.005307 0.000001 0.000000 19 20 21 22 23 24 1 S 0.000000 0.004102 0.000280 0.000001 -0.000001 0.000017 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 0.000087 0.000000 0.000000 0.000000 -0.000001 5 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 N 0.000000 -0.000002 0.000000 0.000000 0.000000 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 N 0.000000 -0.060902 0.004762 -0.000117 -0.000011 0.000620 9 N 0.899729 0.000013 -0.000096 -0.000092 -0.103303 -0.000091 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000020 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 -0.000022 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000141 0.000002 0.000000 0.000000 0.000000 15 C 0.000000 0.000007 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.012010 -0.000077 0.000002 0.000001 -0.000019 17 C 0.000000 -0.071505 -0.018893 0.000184 -0.000002 -0.000199 18 C -0.000001 0.331092 -0.045772 0.006485 0.000603 0.006653 19 C 4.711600 0.001117 0.005115 -0.041361 0.218126 -0.041600 20 C 0.001117 4.817078 0.526813 -0.023409 -0.023691 -0.023738 21 C 0.005115 0.526813 4.960851 0.497060 -0.033465 -0.049101 22 C -0.041361 -0.023409 0.497060 4.857900 0.525398 -0.028581 23 C 0.218126 -0.023691 -0.033465 0.525398 4.908406 0.523667 24 C -0.041600 -0.023738 -0.049101 -0.028581 0.523667 4.877517 25 C 0.004850 0.485403 -0.061427 -0.047605 -0.031725 0.479061 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 -0.000921 -0.000007 0.000000 0.000000 0.000028 35 H 0.000000 0.000003 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 -0.006308 0.002692 0.000064 0.000000 0.000001 37 H -0.000219 -0.036185 0.367861 -0.034231 0.003710 0.000553 38 H -0.006535 0.003075 -0.030153 0.374137 -0.041614 0.004362 39 H -0.006644 0.003106 0.000538 0.004404 -0.042036 0.374980 40 H -0.000206 -0.038643 0.005094 0.000528 0.003821 -0.037196 41 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 H 0.000000 -0.000029 -0.000001 0.000000 0.000000 0.000000 46 H 0.000000 -0.000004 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 25 26 27 28 29 30 1 S 0.000040 -0.000197 0.000003 0.000000 0.000000 -0.000001 2 F 0.000000 -0.059986 0.002826 -0.000048 0.002826 -0.042720 3 F 0.000000 0.003467 -0.038528 0.287343 -0.043454 0.003238 4 O -0.000110 -0.046432 -0.007482 0.000758 -0.000005 -0.000061 5 N 0.000000 -0.003216 0.000932 -0.000017 0.000013 -0.000007 6 N 0.000002 -0.000127 0.000044 0.000002 0.000000 0.000001 7 N 0.000000 -0.000253 -0.000162 -0.000014 0.000000 0.000004 8 N -0.007581 0.000028 -0.000004 0.000000 0.000000 0.000000 9 N -0.000095 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000019 0.000082 0.000002 0.000000 -0.000001 11 C 0.000000 0.004323 0.001750 -0.000011 -0.000056 -0.000317 12 C -0.000003 -0.065011 0.000820 -0.000018 0.000003 -0.000116 13 C 0.000007 0.290474 -0.035904 0.005234 -0.000177 0.006586 14 C -0.000021 -0.045381 0.000413 -0.000024 0.000017 -0.000118 15 C -0.000003 -0.009713 0.001252 0.000006 0.000011 -0.000125 16 C -0.000127 0.005397 -0.000094 0.000001 0.000000 -0.000001 17 C 0.010590 0.000000 0.000000 0.000000 0.000000 0.000000 18 C -0.041832 0.000005 0.000000 0.000000 0.000000 0.000000 19 C 0.004850 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.485403 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.061427 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.047605 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.031725 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.479061 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 4.986035 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 5.223037 0.421103 -0.000193 -0.025413 -0.063839 27 C 0.000000 0.421103 5.148381 0.439630 -0.077260 -0.037261 28 C 0.000000 -0.000193 0.439630 4.549156 0.484923 -0.005432 29 C 0.000000 -0.025413 -0.077260 0.484923 5.048312 0.433533 30 C 0.000000 -0.063839 -0.037261 -0.005432 0.433533 5.013940 31 C 0.000000 0.401585 -0.027645 -0.045342 -0.021605 0.501309 32 H 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 33 H 0.000000 0.000303 -0.000290 -0.000032 0.000051 0.000817 34 H 0.000382 0.005880 0.000150 -0.000006 0.000000 0.000003 35 H 0.000000 -0.009855 -0.000300 0.000011 -0.000017 0.000245 36 H -0.000179 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.005105 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000582 0.000000 0.000000 0.000000 0.000000 0.000000 39 H -0.030706 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.371995 -0.000001 0.000000 0.000000 0.000000 0.000000 41 H 0.000000 -0.033784 0.363659 -0.038280 0.006106 -0.000256 42 H 0.000000 -0.000058 0.005987 -0.033984 0.367244 -0.033335 43 H 0.000000 0.005994 0.000248 0.003322 -0.031306 0.361540 44 H 0.000000 -0.008887 -0.000191 0.000008 -0.000014 0.000203 45 H -0.000001 0.005230 -0.000085 0.000001 0.000000 0.000000 46 H -0.000009 -0.001770 0.000474 0.000000 -0.000001 0.000004 47 H 0.000000 0.000076 0.000015 0.000001 0.000000 0.000000 48 H 0.000000 0.008002 0.000303 -0.000093 -0.000016 -0.000017 31 32 33 34 35 36 1 S -0.000025 0.000000 0.000000 0.001195 -0.002110 -0.030046 2 F 0.279402 0.000000 0.000112 0.000001 0.016077 0.000000 3 F 0.000107 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.002915 0.000002 0.000010 0.278406 0.003488 0.000000 5 N -0.001149 0.005529 -0.042925 -0.000489 0.000021 0.000000 6 N -0.000015 -0.048852 0.003753 0.001981 -0.000002 0.000000 7 N 0.000037 -0.042563 -0.030918 0.000003 0.000000 0.000000 8 N 0.000005 0.000000 0.000000 0.056688 0.004161 0.004413 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000001 0.398111 0.005228 0.000015 0.000000 0.000000 11 C 0.000171 0.006013 0.384830 0.000033 -0.000002 0.000000 12 C -0.001299 -0.000147 0.001832 -0.001927 -0.002003 0.000000 13 C -0.057259 0.000002 -0.000169 -0.028352 -0.027422 0.000001 14 C -0.003800 0.000000 0.000005 -0.008868 0.359491 -0.000043 15 C -0.002439 0.000000 0.000000 0.000519 -0.034440 0.000001 16 C 0.000189 0.000000 0.000000 -0.006955 -0.033881 0.001947 17 C 0.000000 0.000000 0.000000 0.000470 0.000025 0.361099 18 C 0.000000 0.000000 0.000000 0.000219 0.000028 -0.006281 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 0.000000 -0.000921 0.000003 -0.006308 21 C 0.000000 0.000000 0.000000 -0.000007 0.000000 0.002692 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000064 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000028 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000382 0.000000 -0.000179 26 C 0.401585 0.000000 0.000303 0.005880 -0.009855 0.000000 27 C -0.027645 0.000001 -0.000290 0.000150 -0.000300 0.000000 28 C -0.045342 0.000000 -0.000032 -0.000006 0.000011 0.000000 29 C -0.021605 0.000000 0.000051 0.000000 -0.000017 0.000000 30 C 0.501309 0.000000 0.000817 0.000003 0.000245 0.000000 31 C 4.676930 0.000000 0.002009 -0.000118 0.002332 0.000000 32 H 0.000000 0.553146 -0.000143 0.000000 0.000000 0.000000 33 H 0.002009 -0.000143 0.518509 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359701 0.000005 -0.000003 35 H 0.002332 0.000000 -0.000002 0.000005 0.589900 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.497761 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002094 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 39 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001562 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003987 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030597 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000618 0.000006 0.001174 0.000021 0.001048 0.000000 45 H 0.000134 -0.000015 -0.000097 0.002619 0.000169 -0.000001 46 H 0.000053 0.000000 0.000000 0.000122 0.005065 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003249 0.000000 48 H 0.001657 0.000000 0.000000 -0.000037 -0.003411 0.000000 37 38 39 40 41 42 1 S -0.000045 0.000000 0.000000 0.000047 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000893 -0.001150 4 O 0.000000 0.000000 0.000000 0.000090 0.016899 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000031 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000014 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000008 0.000001 0.000000 0.010652 0.000003 0.000000 9 N -0.000001 0.000556 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000516 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014504 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000003 0.000000 0.000000 -0.000203 -0.000008 0.000000 17 C 0.005164 0.000004 0.000002 0.000349 0.000000 0.000000 18 C -0.011465 -0.000176 -0.000168 -0.012428 0.000000 0.000000 19 C -0.000219 -0.006535 -0.006644 -0.000206 0.000000 0.000000 20 C -0.036185 0.003075 0.003106 -0.038643 0.000000 0.000000 21 C 0.367861 -0.030153 0.000538 0.005094 0.000000 0.000000 22 C -0.034231 0.374137 0.004404 0.000528 0.000000 0.000000 23 C 0.003710 -0.041614 -0.042036 0.003821 0.000000 0.000000 24 C 0.000553 0.004362 0.374980 -0.037196 0.000000 0.000000 25 C 0.005105 0.000582 -0.030706 0.371995 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033784 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363659 0.005987 28 C 0.000000 0.000000 0.000000 0.000000 -0.038280 -0.033984 29 C 0.000000 0.000000 0.000000 0.000000 0.006106 0.367244 30 C 0.000000 0.000000 0.000000 0.000000 -0.000256 -0.033335 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003987 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.001562 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002094 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.579922 -0.005138 0.000016 -0.000146 0.000000 0.000000 38 H -0.005138 0.567136 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.567969 -0.005041 0.000000 0.000000 40 H -0.000146 0.000015 -0.005041 0.570992 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.559480 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.565910 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005797 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000064 0.000075 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000150 -0.000716 0.000101 0.002950 -0.000246 2 F 0.000006 0.014735 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003341 -0.002242 0.011256 0.000156 0.000019 5 N 0.000000 -0.032166 -0.032510 -0.000001 0.000001 0.000000 6 N 0.000000 0.003070 0.004417 0.000000 0.000000 0.000000 7 N 0.000000 0.000132 -0.000216 0.000000 0.000000 0.000000 8 N 0.000000 0.000171 0.002816 0.004462 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000238 0.000074 0.000000 0.000000 0.000000 11 C -0.000003 -0.001146 0.004138 0.000000 0.000000 0.000000 12 C 0.000005 0.358876 0.368793 0.000406 -0.000067 0.000061 13 C -0.000130 -0.028721 -0.032579 -0.006704 0.004323 -0.008258 14 C 0.000000 0.000802 -0.009559 -0.033486 -0.028965 -0.028329 15 C 0.000001 -0.000121 0.000047 0.382157 0.379678 0.378356 16 C 0.000000 0.000334 0.006405 -0.008591 -0.003112 0.005307 17 C 0.000000 0.000000 -0.000110 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000539 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.005994 -0.008887 0.005230 -0.001770 0.000076 0.008002 27 C 0.000248 -0.000191 -0.000085 0.000474 0.000015 0.000303 28 C 0.003322 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031306 -0.000014 0.000000 -0.000001 0.000000 -0.000016 30 C 0.361540 0.000203 0.000000 0.000004 0.000000 -0.000017 31 C -0.030597 0.000618 0.000134 0.000053 0.000072 0.001657 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001174 -0.000097 0.000000 0.000000 0.000000 34 H 0.000000 0.000021 0.002619 0.000122 -0.000051 -0.000037 35 H 0.000002 0.001048 0.000169 0.005065 -0.003249 -0.003411 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000064 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005797 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.562756 0.000001 0.000000 0.000000 0.000000 -0.000001 44 H 0.000001 0.558910 -0.022839 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022839 0.554124 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.575316 -0.028524 -0.026947 47 H 0.000000 -0.000001 -0.000003 -0.028524 0.582403 -0.027670 48 H -0.000001 -0.000006 -0.000005 -0.026947 -0.027670 0.576071 Mulliken charges: 1 1 S 0.293859 2 F -0.302882 3 F -0.306193 4 O -0.596749 5 N -0.258484 6 N -0.297832 7 N -0.505392 8 N -0.522496 9 N -0.532430 10 C 0.207664 11 C 0.278512 12 C -0.067945 13 C 0.266248 14 C -0.123929 15 C -0.310565 16 C 0.090690 17 C -0.342846 18 C 0.266834 19 C 0.256027 20 C 0.101573 21 C -0.132076 22 C -0.090769 23 C 0.092115 24 C -0.086933 25 C -0.122630 26 C -0.000770 27 C -0.162870 28 C 0.353098 29 C -0.143715 30 C -0.137818 31 C 0.312438 32 H 0.128911 33 H 0.155928 34 H 0.338034 35 H 0.134651 36 H 0.172797 37 H 0.123002 38 H 0.133894 39 H 0.133177 40 H 0.128695 41 H 0.135700 42 H 0.131345 43 H 0.133951 44 H 0.150779 45 H 0.151396 46 H 0.126488 47 H 0.122436 48 H 0.125082 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.293859 2 F -0.302882 3 F -0.306193 4 O -0.258714 5 N -0.258484 6 N -0.297832 7 N -0.505392 8 N -0.522496 9 N -0.532430 10 C 0.336574 11 C 0.434441 12 C 0.234229 13 C 0.266248 14 C 0.010722 15 C 0.063440 16 C 0.090690 17 C -0.170049 18 C 0.266834 19 C 0.256027 20 C 0.101573 21 C -0.009074 22 C 0.043125 23 C 0.092115 24 C 0.046243 25 C 0.006065 26 C -0.000770 27 C -0.027170 28 C 0.353098 29 C -0.012370 30 C -0.003867 31 C 0.312438 APT charges: 1 1 S -0.191600 2 F -0.655803 3 F -0.668306 4 O -0.937003 5 N -0.329900 6 N -0.311737 7 N -0.644417 8 N -0.754911 9 N -0.623072 10 C 0.296582 11 C 0.398647 12 C 0.315449 13 C 0.680346 14 C 0.009929 15 C 0.013507 16 C 0.498311 17 C -0.039437 18 C 0.126884 19 C 0.523917 20 C 0.377773 21 C -0.210192 22 C 0.091670 23 C -0.167850 24 C 0.111351 25 C -0.224453 26 C -0.035948 27 C -0.144673 28 C 0.686427 29 C -0.093285 30 C -0.042806 31 C 0.535655 32 H 0.062566 33 H 0.104518 34 H 0.550136 35 H 0.016440 36 H 0.126081 37 H 0.055152 38 H 0.056016 39 H 0.055003 40 H 0.084354 41 H 0.132931 42 H 0.076671 43 H 0.075802 44 H 0.027657 45 H 0.002674 46 H 0.015829 47 H -0.015347 48 H -0.017541 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.191600 2 F -0.655803 3 F -0.668306 4 O -0.386867 5 N -0.329900 6 N -0.311737 7 N -0.644417 8 N -0.754911 9 N -0.623072 10 C 0.359149 11 C 0.503165 12 C 0.345780 13 C 0.680346 14 C 0.026369 15 C -0.003552 16 C 0.498311 17 C 0.086644 18 C 0.126884 19 C 0.523917 20 C 0.377773 21 C -0.155040 22 C 0.147686 23 C -0.167850 24 C 0.166354 25 C -0.140100 26 C -0.035948 27 C -0.011742 28 C 0.686427 29 C -0.016614 30 C 0.032996 31 C 0.535655 Electronic spatial extent (au): = 100146.4178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.2874 Y= 0.7299 Z= -3.0430 Tot= 11.7131 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.6609 YY= -194.0932 ZZ= -230.2177 XY= -91.6485 XZ= -85.6548 YZ= -5.3829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3297 YY= 13.8974 ZZ= -22.2271 XY= -91.6485 XZ= -85.6548 YZ= -5.3829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.8351 YYY= -5071.4948 ZZZ= -3868.9661 XYY= -952.1933 XXY= -1662.2371 XXZ= -1203.8181 XZZ= -958.3296 YZZ= -1530.0770 YYZ= -1182.4732 XYZ= -530.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.5232 YYYY= -93340.2557 ZZZZ= -58579.3221 XXXY= -2110.3177 XXXZ= -2729.1172 YYYX= -11215.8413 YYYZ= -26860.2847 ZZZX= -11961.8366 ZZZY= -23551.0105 XXYY= -15984.2570 XXZZ= -10817.4116 YYZZ= -21408.6196 XXYZ= -8356.8731 YYXZ= -4718.3716 ZZXY= -5119.3819 N-N= 3.103026829389D+03 E-N=-1.040686786474D+04 KE= 1.781548091988D+03 Exact polarizability: 416.635 -76.939 260.523 46.193 -98.360 437.553 Approx polarizability: 527.683-106.403 311.135 36.226-103.532 499.018 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5547 -0.0006 -0.0005 0.0010 2.4999 6.3018 Low frequencies --- 12.9306 21.0236 24.0519 Diagonal vibrational polarizability: 85.3758371 94.7156882 114.0640291 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 -- 12.3216 20.7030 23.9505 Red. masses -- 8.4560 3.7955 7.2380 Frc consts -- 0.0008 0.0010 0.0024 IR Inten -- 0.2623 0.1828 0.2954 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 -0.01 -0.02 -0.01 -0.05 -0.07 -0.13 3 9 0.05 -0.06 0.03 0.03 0.03 0.02 0.09 -0.07 0.08 4 8 0.04 0.05 0.05 0.01 0.00 0.01 -0.04 0.07 0.06 5 7 -0.05 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.04 6 7 0.00 0.18 -0.11 -0.02 0.02 -0.01 -0.19 0.05 0.22 7 7 -0.17 0.20 -0.13 -0.05 0.04 0.01 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.01 -0.01 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.26 -0.03 -0.02 -0.05 -0.01 0.10 -0.03 -0.16 10 6 -0.07 0.23 -0.15 -0.03 0.04 0.00 -0.10 -0.02 0.26 11 6 -0.15 0.13 -0.08 -0.04 0.02 0.01 0.10 -0.07 -0.01 12 6 -0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.10 0.07 -0.05 13 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.01 -0.02 -0.01 -0.04 0.02 0.00 15 6 0.07 -0.02 0.07 0.02 -0.02 -0.01 -0.02 0.01 0.02 16 6 0.04 0.04 0.04 0.00 -0.01 -0.01 -0.03 0.05 0.01 17 6 0.04 0.10 0.06 0.01 0.01 0.00 0.01 0.09 0.04 18 6 0.03 0.03 0.05 0.01 0.00 0.00 -0.01 0.05 0.01 19 6 -0.06 -0.20 -0.01 -0.01 -0.03 0.00 0.08 -0.02 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.01 0.03 -0.02 21 6 -0.03 -0.12 0.02 0.11 0.22 0.03 0.04 0.00 -0.02 22 6 -0.05 -0.18 0.00 0.10 0.21 0.03 0.07 -0.01 -0.05 23 6 -0.03 -0.14 0.00 -0.01 -0.02 0.00 0.05 0.00 -0.09 24 6 0.00 -0.04 0.02 -0.10 -0.22 -0.04 0.02 0.02 -0.10 25 6 0.02 0.01 0.03 -0.09 -0.21 -0.03 0.00 0.04 -0.06 26 6 0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.01 0.02 0.02 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.01 0.01 0.01 0.06 -0.12 -0.04 30 6 0.01 -0.10 -0.03 0.01 -0.01 0.00 0.02 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.06 -0.08 32 1 -0.06 0.29 -0.19 -0.03 0.05 -0.01 -0.17 -0.02 0.39 33 1 -0.21 0.09 -0.05 -0.05 0.02 0.01 0.22 -0.12 -0.15 34 1 0.03 0.05 0.05 0.01 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.02 -0.01 -0.05 0.01 -0.01 36 1 0.05 0.15 0.07 0.02 0.01 0.01 0.03 0.12 0.06 37 1 -0.04 -0.16 0.03 0.20 0.41 0.05 0.05 -0.01 0.01 38 1 -0.08 -0.25 -0.01 0.18 0.37 0.06 0.09 -0.03 -0.05 39 1 0.01 -0.02 0.01 -0.18 -0.39 -0.06 0.01 0.03 -0.13 40 1 0.05 0.08 0.04 -0.17 -0.36 -0.06 -0.03 0.06 -0.07 41 1 0.05 0.01 0.05 0.02 0.02 0.01 0.02 0.02 0.09 42 1 0.02 -0.13 -0.03 0.02 0.01 0.01 0.09 -0.15 -0.05 43 1 0.00 -0.13 -0.06 0.00 -0.01 0.00 0.02 -0.15 -0.14 44 1 -0.05 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 -0.01 -0.01 0.00 -0.20 0.11 -0.05 46 1 0.08 0.00 0.09 0.03 -0.01 0.00 -0.01 0.03 0.03 47 1 0.08 -0.04 0.08 0.03 -0.03 -0.01 -0.01 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6260 35.8786 44.4598 Red. masses -- 8.3416 9.6576 7.6619 Frc consts -- 0.0052 0.0073 0.0089 IR Inten -- 1.9085 1.2623 0.3519 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.07 0.00 -0.05 0.07 0.07 0.06 0.23 0.02 2 9 -0.13 -0.16 -0.02 -0.07 -0.14 -0.05 0.04 0.00 0.04 3 9 -0.02 0.26 -0.07 0.23 0.27 0.19 -0.03 -0.02 -0.07 4 8 0.05 0.03 -0.08 -0.08 -0.11 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.04 -0.02 -0.01 -0.06 -0.07 -0.03 -0.09 0.05 6 7 -0.07 -0.02 0.08 0.06 -0.09 -0.15 0.02 -0.15 -0.03 7 7 0.10 -0.14 -0.02 -0.02 -0.09 -0.18 -0.15 0.10 0.22 8 7 0.07 -0.01 0.00 -0.08 -0.04 0.02 -0.03 -0.13 -0.07 9 7 -0.15 -0.13 0.13 0.11 0.08 -0.09 0.05 0.12 -0.02 10 6 0.00 -0.08 0.08 0.04 -0.10 -0.22 -0.05 -0.04 0.07 11 6 0.11 -0.11 -0.08 -0.05 -0.07 -0.09 -0.13 0.06 0.21 12 6 -0.01 -0.01 -0.06 -0.01 -0.06 0.00 0.00 -0.13 0.02 13 6 0.01 -0.01 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.07 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.07 15 6 0.12 -0.10 0.01 -0.13 -0.02 0.03 0.07 -0.13 -0.04 16 6 0.07 -0.02 -0.01 -0.08 -0.01 0.03 0.00 -0.05 -0.05 17 6 0.08 0.11 0.02 -0.04 0.06 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.02 -0.06 0.00 0.03 -0.01 0.02 -0.02 19 6 -0.10 -0.08 0.11 0.07 0.05 -0.06 0.03 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 21 6 0.00 0.03 0.03 -0.01 -0.03 0.01 -0.03 -0.04 -0.03 22 6 -0.05 -0.01 0.05 0.02 -0.02 -0.01 -0.02 -0.01 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.04 0.00 0.02 -0.02 24 6 0.01 0.00 0.10 -0.01 0.03 -0.04 -0.01 0.02 -0.03 25 6 0.06 0.03 0.07 -0.04 0.02 -0.02 -0.02 0.00 -0.02 26 6 -0.04 0.00 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.01 0.11 -0.07 0.06 0.05 0.09 0.00 -0.04 -0.05 28 6 -0.05 0.15 -0.06 0.14 0.14 0.12 -0.01 -0.01 -0.04 29 6 -0.12 0.08 -0.04 0.14 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.06 0.02 0.03 0.02 0.03 0.03 31 6 -0.11 -0.06 -0.04 -0.01 -0.06 0.00 0.03 0.00 0.02 32 1 -0.04 -0.08 0.14 0.08 -0.13 -0.29 -0.03 -0.05 0.04 33 1 0.18 -0.14 -0.16 -0.10 -0.05 -0.03 -0.19 0.13 0.30 34 1 0.09 0.04 -0.07 -0.09 -0.10 0.02 0.02 -0.13 -0.08 35 1 0.02 -0.12 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.09 0.17 0.04 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.01 0.03 0.01 -0.02 -0.07 0.04 -0.04 -0.07 -0.02 38 1 -0.09 -0.03 0.04 0.04 -0.03 -0.01 -0.02 -0.02 -0.03 39 1 0.02 -0.02 0.12 -0.01 0.06 -0.07 0.00 0.04 -0.03 40 1 0.09 0.05 0.08 -0.07 0.03 -0.02 -0.02 0.01 -0.02 41 1 0.04 0.17 -0.09 0.06 0.08 0.11 -0.01 -0.07 -0.08 42 1 -0.15 0.11 -0.03 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.08 -0.01 0.06 0.00 0.01 0.03 0.06 0.06 44 1 0.00 0.00 -0.09 -0.01 -0.05 0.02 -0.01 -0.14 0.05 45 1 -0.05 0.00 -0.06 0.03 -0.04 0.01 0.02 -0.18 0.00 46 1 0.14 -0.06 0.04 -0.15 -0.06 0.03 0.06 -0.12 0.02 47 1 0.14 -0.13 0.01 -0.15 0.01 0.03 0.06 -0.12 -0.07 48 1 0.13 -0.13 0.00 -0.12 -0.02 0.03 0.12 -0.15 -0.05 7 8 9 A A A Frequencies -- 60.5659 69.6650 77.4233 Red. masses -- 8.4389 5.7456 6.0734 Frc consts -- 0.0182 0.0164 0.0214 IR Inten -- 3.4288 0.1978 0.4718 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.06 0.02 0.10 2 9 0.01 0.02 0.06 -0.08 -0.12 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.06 0.04 0.01 0.03 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.05 -0.01 0.08 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.18 0.11 0.13 -0.09 -0.09 -0.07 -0.03 -0.02 7 7 0.07 -0.07 -0.17 0.05 0.11 0.15 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.03 0.01 0.04 -0.05 -0.05 9 7 0.12 0.33 0.10 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.05 0.00 -0.06 -0.01 0.03 11 6 0.08 -0.10 -0.18 0.03 0.16 0.16 -0.02 0.02 0.00 12 6 0.02 0.04 0.02 0.05 0.07 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.06 0.01 -0.07 0.00 -0.05 14 6 0.04 0.01 0.01 0.00 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.06 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 -0.01 0.01 17 6 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.14 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.00 0.03 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.02 -0.07 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.10 -0.02 -0.03 -0.04 -0.01 0.02 -0.03 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.17 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.24 -0.03 -0.03 -0.08 -0.01 0.11 -0.08 0.01 26 6 0.01 0.03 0.03 0.01 0.03 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.05 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.04 0.01 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.03 0.01 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.09 -0.05 0.00 0.05 -0.07 32 1 -0.05 0.18 0.06 0.14 -0.12 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.22 -0.30 -0.01 0.27 0.26 -0.01 0.04 -0.01 34 1 0.02 -0.01 0.00 0.01 0.05 0.00 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.12 0.07 -0.08 0.11 0.12 36 1 -0.03 0.03 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.17 -0.05 -0.03 -0.05 -0.02 0.04 -0.04 -0.08 38 1 -0.04 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.16 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.28 -0.04 -0.03 -0.10 -0.02 0.15 -0.10 0.02 41 1 0.01 0.02 0.00 0.09 0.18 0.05 -0.09 -0.08 -0.02 42 1 -0.06 0.00 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.04 0.01 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.04 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.04 0.03 0.01 0.08 0.00 -0.09 0.03 -0.07 46 1 0.09 0.03 0.01 -0.07 0.09 -0.04 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.07 0.13 0.04 -0.25 0.13 0.01 48 1 0.09 0.02 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 92.9494 107.5445 141.7560 Red. masses -- 5.2305 5.7281 6.0122 Frc consts -- 0.0266 0.0390 0.0712 IR Inten -- 0.0925 0.2164 5.1103 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.02 -0.09 0.03 -0.02 0.00 -0.10 -0.05 -0.09 0.01 3 9 0.00 0.07 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.05 -0.04 -0.01 -0.01 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.06 0.13 0.08 -0.03 -0.06 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.04 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.04 0.09 0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 -0.24 0.08 0.23 10 6 -0.02 0.24 0.16 -0.01 -0.04 0.03 0.03 0.04 0.02 11 6 0.08 -0.05 -0.07 0.03 0.08 0.01 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.02 0.01 -0.06 -0.01 -0.01 0.02 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.03 0.01 0.08 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.03 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.09 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.02 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.01 -0.05 -0.06 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.01 0.03 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.01 0.02 0.08 0.14 -0.03 0.02 0.04 0.05 31 6 0.01 -0.06 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.10 0.40 0.28 -0.03 -0.09 0.06 0.01 0.04 0.05 33 1 0.12 -0.17 -0.17 0.06 0.15 0.02 0.06 0.04 -0.01 34 1 0.00 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.00 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.09 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.06 -0.09 -0.08 -0.11 -0.12 -0.04 -0.07 0.00 42 1 -0.02 0.08 0.01 0.14 0.23 0.00 0.06 0.12 0.08 43 1 -0.02 0.00 0.05 0.12 0.22 -0.01 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.04 -0.05 45 1 0.20 -0.09 -0.02 -0.11 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.07 -0.04 0.09 -0.07 0.25 0.11 -0.10 0.39 47 1 -0.25 0.13 0.04 0.09 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.22 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.0831 159.6278 173.8666 Red. masses -- 8.4712 7.9240 7.3776 Frc consts -- 0.1154 0.1190 0.1314 IR Inten -- 8.2552 1.3310 1.9304 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.30 0.06 0.07 0.24 -0.02 -0.18 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.24 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.03 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.05 -0.20 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.13 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.04 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.06 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.04 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.06 -0.06 0.03 24 6 -0.03 -0.11 -0.06 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.02 0.01 0.02 26 6 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.16 0.08 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.05 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.02 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.05 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.06 -0.12 -0.05 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.09 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.04 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.07 -0.03 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.01 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.15 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.09 0.04 0.05 -0.05 0.10 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.01 0.07 0.10 -0.11 0.09 0.22 -0.17 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.16 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.2068 202.7120 221.9019 Red. masses -- 5.0713 3.8164 1.3835 Frc consts -- 0.1058 0.0924 0.0401 IR Inten -- 1.7660 6.8015 0.1288 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.05 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.03 -0.19 0.01 0.00 0.01 0.00 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.00 -0.01 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 0.00 -0.07 -0.02 0.16 -0.02 0.00 -0.02 10 6 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.00 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.02 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.02 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.02 0.04 0.00 -0.08 0.01 0.11 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 0.00 0.04 -0.05 0.13 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 -0.01 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.02 0.01 -0.03 -0.03 0.01 34 1 -0.08 0.03 0.11 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 0.00 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.03 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.03 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.02 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.29 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.24 0.10 -0.09 -0.29 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9977 252.5492 273.2669 Red. masses -- 4.6813 6.1532 7.6441 Frc consts -- 0.1396 0.2312 0.3363 IR Inten -- 2.2622 0.2014 1.1980 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.05 0.17 0.00 -0.04 0.03 -0.11 0.12 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.02 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.11 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.19 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.04 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.02 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.02 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.03 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.03 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.05 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.08 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.05 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.12 -0.06 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.12 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.07 -0.06 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.13 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.05 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.02 0.02 -0.09 0.02 0.17 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.14 0.00 0.15 0.06 0.09 0.07 -0.14 -0.09 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.07 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.05 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.09 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 284.9535 288.8401 295.2005 Red. masses -- 5.9179 4.6081 6.1336 Frc consts -- 0.2831 0.2265 0.3149 IR Inten -- 0.2895 0.7265 7.1417 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.07 -0.02 -0.06 -0.08 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.09 4 8 0.00 0.01 0.00 -0.08 -0.10 -0.05 0.03 0.24 0.28 5 7 0.01 -0.07 -0.03 -0.04 0.18 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.02 -0.01 0.12 0.05 0.14 -0.07 -0.01 7 7 -0.05 0.00 0.01 0.12 0.01 -0.04 -0.10 0.02 0.01 8 7 0.06 0.18 0.06 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 9 7 -0.09 -0.12 -0.07 0.00 -0.06 0.00 0.04 -0.04 0.02 10 6 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.02 -0.06 -0.02 0.05 0.14 0.05 -0.02 -0.16 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.02 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.11 -0.17 0.12 -0.15 -0.11 0.10 16 6 0.00 0.03 0.02 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.10 0.15 0.10 0.05 0.19 0.02 0.01 0.11 -0.03 18 6 0.08 0.13 0.04 0.02 0.06 -0.01 0.00 0.03 -0.03 19 6 0.04 0.20 0.02 0.04 0.06 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.03 -0.03 0.01 -0.01 -0.03 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.03 0.01 -0.03 -0.03 22 6 -0.03 0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.06 0.22 0.02 0.05 0.07 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.20 -0.06 -0.01 -0.08 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.04 -0.01 0.03 0.05 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.04 0.04 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.08 -0.02 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.03 0.07 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.00 0.02 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.13 0.13 0.12 0.07 0.31 0.06 0.01 0.17 -0.01 37 1 -0.17 -0.29 -0.11 -0.05 -0.13 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.12 -0.30 -0.07 -0.01 -0.13 -0.01 0.05 -0.06 0.01 41 1 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.04 0.04 0.02 42 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 44 1 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.10 0.19 -0.01 45 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.05 0.06 -0.03 -0.05 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.04 0.11 -0.34 -0.04 -0.20 0.40 -0.14 -0.07 0.32 48 1 0.29 0.23 -0.07 -0.34 -0.34 0.07 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 316.1457 341.7304 377.6605 Red. masses -- 7.4025 8.5654 4.1071 Frc consts -- 0.4359 0.5893 0.3451 IR Inten -- 5.5678 5.3770 5.6903 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.00 3 9 0.06 -0.09 0.14 0.08 -0.07 0.06 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.14 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.06 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.01 0.02 0.14 0.04 9 7 0.06 -0.04 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.16 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.07 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.02 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.03 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.04 0.00 0.10 34 1 0.47 0.19 -0.24 -0.12 0.20 -0.10 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 0.00 0.00 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.01 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.04 0.00 41 1 -0.01 0.05 -0.03 0.00 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.00 0.06 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.09 0.10 -0.36 45 1 0.12 -0.13 -0.03 -0.16 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.10 -0.23 -0.29 47 1 -0.08 -0.02 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.06 -0.03 0.15 -0.09 0.01 -0.10 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.4299 396.5431 404.0933 Red. masses -- 4.6363 2.8506 5.8160 Frc consts -- 0.4143 0.2641 0.5596 IR Inten -- 3.8902 5.5437 7.6728 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.02 0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 0.03 0.04 0.02 0.09 -0.05 0.01 3 9 -0.05 -0.10 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.03 -0.03 0.09 -0.01 -0.01 -0.06 0.26 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 0.00 0.00 0.02 0.03 9 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.04 0.03 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.08 13 6 0.04 -0.01 0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.07 -0.04 -0.03 -0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 0.00 0.09 0.03 0.00 -0.04 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.02 -0.01 0.01 0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 0.01 -0.04 0.03 -0.09 0.09 -0.16 28 6 0.07 0.15 0.04 0.07 0.03 0.06 -0.10 0.14 -0.15 29 6 0.09 0.19 0.06 0.10 0.08 0.08 -0.06 0.16 -0.21 30 6 -0.11 -0.17 -0.05 -0.04 -0.12 -0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.19 -0.06 -0.06 -0.10 -0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 -0.02 -0.06 0.06 -0.02 -0.07 0.04 33 1 -0.08 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.03 -0.05 -0.03 0.02 0.10 0.00 -0.23 -0.10 0.20 35 1 0.05 0.13 0.09 -0.06 -0.06 -0.02 0.05 0.01 0.00 36 1 0.00 0.18 0.05 0.00 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 -0.01 0.03 0.02 0.04 -0.03 38 1 0.00 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.01 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.02 40 1 0.06 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.05 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.07 -0.31 42 1 0.14 0.31 0.10 0.18 0.15 0.11 -0.12 0.23 -0.20 43 1 -0.15 -0.22 -0.05 -0.05 -0.17 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 -0.15 -0.12 0.56 -0.09 -0.16 0.30 45 1 -0.31 0.17 -0.11 0.47 -0.27 0.14 0.31 -0.19 0.08 46 1 0.07 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.07 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.01 0.00 48 1 0.09 0.11 0.09 0.01 -0.02 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.3007 438.0436 464.1683 Red. masses -- 2.9872 5.5445 12.8522 Frc consts -- 0.2948 0.6268 1.6315 IR Inten -- 0.1206 1.6846 1.7379 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.00 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 -0.01 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 0.00 17 6 0.00 0.02 0.00 -0.15 0.07 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.15 -0.07 0.07 -0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.18 0.03 0.07 0.01 -0.14 0.00 0.00 0.00 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.16 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.01 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.01 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 -0.01 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.04 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.10 0.20 0.08 -0.21 -0.08 0.09 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.01 0.00 -0.29 0.09 0.02 0.00 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.24 0.01 0.02 0.00 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.05 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.08 -0.01 42 1 0.00 -0.01 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.04 -0.09 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.01 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.01 0.01 -0.05 0.00 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 473.3551 480.4201 535.9436 Red. masses -- 5.3915 3.4538 7.1467 Frc consts -- 0.7118 0.4697 1.2095 IR Inten -- 3.3444 2.5780 10.3618 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.14 -0.05 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 0.00 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.00 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.13 0.17 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.01 0.09 0.03 -0.03 -0.01 -0.04 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.03 0.01 -0.03 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.05 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.29 0.08 0.00 0.06 0.03 0.15 -0.09 0.20 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.16 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.20 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.20 23 6 0.03 0.08 0.01 0.00 0.02 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.16 0.08 -0.04 25 6 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.17 0.10 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.05 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.07 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.09 -0.07 0.23 0.26 0.12 35 1 -0.01 -0.01 0.13 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.14 -0.23 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.21 0.13 -0.21 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.08 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.12 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.12 0.09 -0.02 43 1 0.12 0.17 0.04 -0.28 -0.49 -0.18 -0.03 -0.04 0.15 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.00 -0.14 0.15 0.03 -0.05 0.10 0.06 46 1 0.01 0.05 0.03 -0.03 -0.07 -0.05 0.01 0.02 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.05 0.01 -0.03 -0.04 48 1 0.04 0.10 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 542.0147 568.3841 568.7155 Red. masses -- 4.6431 3.7672 5.9986 Frc consts -- 0.8037 0.7170 1.1431 IR Inten -- 19.5181 5.1395 2.1192 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.03 -0.02 -0.01 -0.02 0.01 0.00 2 9 0.00 -0.05 0.11 -0.02 0.01 -0.05 0.02 -0.01 0.04 3 9 -0.08 0.05 -0.03 -0.01 -0.04 0.02 0.01 0.02 -0.02 4 8 0.04 -0.03 0.14 -0.02 0.07 0.02 0.01 -0.05 -0.02 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 0.00 0.04 0.04 0.00 -0.02 -0.03 7 7 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.01 0.01 0.01 8 7 -0.03 -0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.02 9 7 0.05 -0.05 0.04 -0.05 -0.04 0.01 -0.08 -0.02 0.11 10 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 11 6 -0.02 0.02 0.02 -0.01 0.03 0.04 0.01 -0.02 -0.03 12 6 0.06 -0.08 -0.10 0.03 -0.10 -0.10 -0.03 0.07 0.08 13 6 0.06 -0.02 -0.09 -0.04 -0.04 -0.11 0.02 0.02 0.09 14 6 0.09 0.02 -0.03 -0.08 0.02 -0.01 0.06 -0.04 0.03 15 6 0.01 0.01 -0.01 0.01 0.03 0.01 0.00 -0.03 -0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.02 0.01 -0.02 0.02 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.00 0.02 0.01 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 0.00 -0.01 -0.01 19 6 0.05 0.01 0.07 0.14 0.12 -0.08 0.34 0.01 -0.33 20 6 -0.04 0.03 -0.04 -0.01 -0.07 -0.03 0.03 -0.06 -0.10 21 6 -0.01 0.03 -0.05 0.04 0.03 0.00 0.05 0.02 -0.07 22 6 -0.02 0.00 -0.06 -0.04 -0.02 0.05 -0.12 0.01 0.14 23 6 0.01 -0.02 0.01 -0.07 -0.09 0.01 -0.11 -0.05 0.10 24 6 -0.05 0.01 -0.02 -0.04 -0.02 0.03 -0.15 0.03 0.13 25 6 -0.04 0.04 -0.02 0.04 0.04 -0.01 0.05 0.02 -0.07 26 6 -0.08 0.06 -0.11 0.00 -0.12 -0.06 -0.01 0.07 0.05 27 6 -0.01 -0.03 0.10 0.04 -0.05 -0.03 -0.04 0.04 0.02 28 6 0.04 -0.02 0.13 0.09 0.17 0.06 -0.05 -0.09 -0.04 29 6 0.08 -0.07 0.04 -0.07 -0.04 0.03 0.05 0.02 -0.03 30 6 -0.04 0.09 -0.19 -0.02 0.00 0.08 0.02 0.00 -0.06 31 6 -0.07 0.14 -0.14 0.08 0.07 0.08 -0.04 -0.04 -0.05 32 1 0.01 -0.02 -0.02 0.04 -0.01 -0.04 -0.02 0.01 0.02 33 1 -0.03 0.03 0.05 -0.02 0.06 0.07 0.02 -0.04 -0.05 34 1 -0.29 -0.29 -0.05 0.08 0.34 0.18 0.00 -0.15 -0.07 35 1 0.11 0.04 -0.05 -0.09 0.02 0.00 0.06 -0.05 0.03 36 1 -0.03 0.05 0.05 -0.03 0.07 0.03 -0.01 -0.02 0.00 37 1 0.00 0.03 -0.03 0.10 0.20 -0.03 0.06 0.18 -0.20 38 1 -0.07 0.02 -0.07 0.00 0.12 0.06 -0.21 0.18 0.13 39 1 -0.06 0.02 -0.06 0.03 0.09 0.10 -0.07 0.08 0.26 40 1 -0.02 0.03 -0.02 0.14 0.17 0.02 0.24 0.06 -0.03 41 1 -0.14 -0.08 0.25 -0.02 -0.18 -0.11 0.00 0.11 0.07 42 1 0.27 -0.26 0.00 -0.27 -0.28 -0.07 0.17 0.16 0.02 43 1 0.05 0.05 -0.41 -0.14 -0.17 0.06 0.09 0.10 -0.05 44 1 0.03 -0.11 -0.06 -0.03 -0.10 0.10 0.02 0.07 -0.07 45 1 0.07 -0.16 -0.13 0.15 -0.27 -0.14 -0.11 0.21 0.11 46 1 -0.02 -0.05 -0.06 0.05 0.12 0.08 -0.04 -0.10 -0.10 47 1 -0.02 0.07 0.05 0.05 -0.05 -0.08 -0.04 0.03 0.01 48 1 -0.04 0.00 -0.01 0.09 0.04 0.01 -0.06 0.03 0.00 40 41 42 A A A Frequencies -- 569.8598 582.2197 598.2757 Red. masses -- 4.5154 4.4900 1.3095 Frc consts -- 0.8639 0.8968 0.2762 IR Inten -- 14.8085 4.4727 190.1798 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.03 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.00 4 8 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.05 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 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 0.00 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.04 0.03 0.03 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.02 0.03 0.06 -0.12 0.02 0.00 -0.01 14 6 0.05 0.04 -0.11 0.01 0.08 -0.14 -0.01 0.02 -0.01 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.02 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.07 -0.04 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.01 -0.01 19 6 0.01 0.26 0.13 -0.02 -0.15 -0.11 0.00 0.01 0.00 20 6 -0.06 -0.11 0.02 0.09 0.10 -0.01 0.00 -0.01 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.00 22 6 0.02 -0.05 -0.04 -0.02 0.00 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.06 0.04 0.15 0.06 0.00 -0.01 0.00 24 6 0.03 -0.06 -0.04 -0.03 0.01 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.01 0.00 0.09 -0.02 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.14 -0.05 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.02 0.02 0.01 30 6 -0.03 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.01 0.02 -0.02 32 1 -0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.00 -0.04 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 34 1 -0.12 -0.09 -0.07 -0.12 0.09 0.03 0.32 0.76 0.50 35 1 0.04 0.01 -0.16 0.00 0.06 -0.16 -0.01 0.02 0.01 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.01 -0.04 -0.01 37 1 0.16 0.30 0.12 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.17 0.15 0.00 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.04 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.34 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.13 0.03 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.12 0.31 0.13 0.01 0.20 0.14 0.10 0.07 0.04 43 1 0.05 0.13 0.11 -0.04 0.06 0.13 0.00 0.01 -0.06 44 1 0.00 0.05 0.05 -0.01 -0.02 0.10 0.02 -0.05 -0.04 45 1 0.01 0.02 0.02 0.12 -0.18 -0.10 0.00 -0.01 -0.02 46 1 -0.04 -0.11 -0.06 -0.01 -0.02 0.03 0.01 0.04 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.07 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.9182 636.3415 646.4552 Red. masses -- 3.6269 5.0746 4.6946 Frc consts -- 0.8372 1.2107 1.1559 IR Inten -- 11.4246 10.7425 10.0980 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.15 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.02 4 8 -0.06 -0.04 -0.01 0.09 -0.06 -0.03 -0.08 -0.03 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.04 -0.01 -0.16 0.07 -0.02 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.04 0.06 -0.03 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.02 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.06 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.25 0.11 -0.14 0.07 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 0.00 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.00 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.02 22 6 -0.03 -0.02 -0.04 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.06 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.03 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.12 -0.01 0.00 0.05 -0.11 -0.04 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.03 -0.07 -0.11 -0.10 -0.07 0.05 30 6 0.03 0.02 0.01 0.11 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.15 0.10 -0.23 -0.23 34 1 0.18 0.39 0.25 0.30 0.25 0.18 -0.16 0.04 0.02 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.22 0.14 0.01 -0.02 36 1 0.19 0.39 0.14 -0.14 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.09 0.00 0.06 -0.06 0.04 0.05 0.04 -0.03 38 1 -0.11 -0.19 -0.07 0.05 -0.08 0.07 0.02 0.11 0.03 39 1 -0.09 -0.18 -0.06 0.01 -0.04 0.04 0.01 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.05 -0.05 41 1 -0.05 -0.05 -0.03 -0.16 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.11 -0.06 -0.03 -0.26 -0.17 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.03 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.09 -0.03 0.10 0.17 45 1 -0.01 0.06 0.07 -0.16 0.23 0.14 0.07 -0.04 0.02 46 1 -0.06 -0.19 -0.24 0.02 0.07 0.10 -0.09 -0.16 -0.03 47 1 -0.07 0.04 -0.10 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 -0.01 -0.17 -0.07 -0.13 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5308 667.0019 693.5489 Red. masses -- 7.1739 4.1588 3.6378 Frc consts -- 1.8385 1.0901 1.0310 IR Inten -- 1.6912 28.8346 34.2545 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 0.03 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.03 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.18 8 7 0.04 -0.03 -0.05 0.02 0.01 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.17 -0.18 11 6 -0.03 0.04 0.04 0.11 -0.12 -0.12 0.03 -0.07 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.03 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.01 0.00 17 6 0.05 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.15 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.02 27 6 -0.02 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.09 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.02 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.04 -0.02 0.01 31 6 0.01 0.01 0.02 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.50 -0.55 33 1 -0.08 0.13 0.14 0.33 -0.38 -0.46 0.10 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.08 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.01 -0.01 -0.03 -0.01 37 1 0.28 -0.13 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.02 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.09 0.04 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.01 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.04 -0.02 0.02 44 1 0.02 0.02 0.00 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.14 -0.17 -0.06 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.03 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.14 -0.01 0.02 0.03 48 1 0.00 0.05 0.01 0.08 0.13 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.0815 710.7329 721.0157 Red. masses -- 5.6587 5.6310 4.9926 Frc consts -- 1.6341 1.6759 1.5292 IR Inten -- 14.5669 24.4234 12.9244 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.03 -0.03 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 -0.01 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.01 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 -0.01 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 -0.05 0.17 0.10 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.06 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.07 0.03 -0.06 -0.05 0.02 0.02 0.02 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.04 0.19 0.10 0.23 0.10 0.10 -0.05 -0.07 -0.05 35 1 0.06 -0.03 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.23 -0.36 -0.17 42 1 0.06 0.01 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.10 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.26 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.16 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.16 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.24 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.0772 759.7568 772.8581 Red. masses -- 1.9991 4.8269 5.4709 Frc consts -- 0.6382 1.6416 1.9253 IR Inten -- 12.8032 23.8700 46.2172 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.20 -0.07 -0.12 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.11 -0.03 -0.10 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.03 0.03 0.02 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.08 0.06 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.04 -0.03 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 0.00 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.03 -0.01 -0.03 12 6 0.02 0.00 -0.01 0.33 0.19 -0.03 0.19 -0.04 -0.14 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.08 -0.04 0.00 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.04 0.05 0.03 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.06 -0.02 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.03 0.04 0.02 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.01 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.03 -0.04 -0.01 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.01 0.03 -0.02 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.02 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.15 0.12 0.10 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.26 0.13 0.06 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.07 -0.02 0.12 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.05 -0.01 0.10 31 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.04 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.13 -0.15 -0.08 -0.02 -0.10 -0.09 34 1 -0.04 -0.04 -0.03 -0.03 -0.04 -0.02 -0.08 0.06 0.03 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 -0.01 -0.05 -0.01 36 1 0.18 0.79 0.29 0.04 -0.01 0.01 -0.06 -0.29 -0.11 37 1 -0.11 -0.25 -0.03 -0.03 0.06 -0.02 -0.08 -0.09 -0.02 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.08 -0.10 -0.04 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.44 0.06 0.27 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.18 0.10 0.15 43 1 0.02 -0.01 0.00 0.04 -0.02 -0.07 -0.07 0.03 0.20 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.16 -0.07 -0.12 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.13 -0.07 -0.15 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.03 -0.08 -0.07 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.03 0.02 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.04 0.01 0.00 55 56 57 A A A Frequencies -- 773.6073 779.7933 788.8002 Red. masses -- 2.3767 4.7498 3.5211 Frc consts -- 0.8381 1.7017 1.2908 IR Inten -- 47.3857 9.6068 9.9251 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.03 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 0.00 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.00 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.02 0.01 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.04 -0.01 -0.03 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.13 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.02 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.07 -0.13 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.03 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.06 -0.06 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.07 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.16 -0.03 -0.08 0.03 0.01 -0.04 23 6 0.06 0.09 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.04 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.06 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.02 0.02 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.05 0.02 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.02 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 0.00 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.09 -0.18 -0.05 35 1 -0.01 -0.01 0.02 -0.01 -0.15 0.08 -0.14 0.24 0.07 36 1 0.17 0.75 0.27 -0.13 -0.40 -0.18 -0.11 -0.17 -0.05 37 1 0.19 0.21 0.06 0.18 -0.30 0.08 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.04 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.03 0.03 -0.11 0.01 0.05 -0.03 -0.02 0.02 40 1 0.19 0.26 0.11 0.09 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.08 0.01 0.05 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.03 0.02 0.03 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.01 0.01 0.03 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.03 -0.01 -0.02 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.03 -0.01 -0.03 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 0.00 0.00 0.00 -0.02 -0.11 -0.16 0.10 0.29 0.37 47 1 0.00 0.00 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 0.00 0.00 0.00 -0.03 0.23 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3682 848.7175 856.1614 Red. masses -- 1.4493 1.5441 2.8327 Frc consts -- 0.5831 0.6553 1.2234 IR Inten -- 48.3573 18.2232 20.4596 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.03 0.04 -0.09 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 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 0.01 -0.02 -0.02 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.03 0.08 0.13 -0.11 0.21 18 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.05 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.05 0.04 -0.08 23 6 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.11 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.06 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.06 0.11 0.12 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.02 0.05 -0.04 36 1 0.01 0.00 0.00 0.12 -0.03 0.13 0.29 -0.18 0.29 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.05 -0.18 -0.25 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.45 0.03 40 1 0.00 0.00 0.00 -0.11 -0.23 0.00 0.14 0.38 0.13 41 1 0.05 0.09 0.03 0.00 0.01 0.01 0.00 0.04 0.02 42 1 -0.33 -0.57 -0.21 0.00 0.00 0.00 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.01 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 48 1 0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 860.4691 868.3848 883.6337 Red. masses -- 1.4392 1.7668 3.9845 Frc consts -- 0.6278 0.7850 1.8330 IR Inten -- 21.0485 30.0838 26.0102 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.01 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.02 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 0.00 0.01 0.00 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.18 33 1 -0.36 0.60 0.67 0.01 -0.01 -0.01 -0.06 0.15 0.10 34 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.03 0.02 -0.03 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.01 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.12 -0.22 -0.07 -0.01 -0.02 -0.01 39 1 -0.01 -0.05 0.00 -0.32 -0.59 -0.10 0.00 0.00 0.00 40 1 -0.01 -0.04 -0.01 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 0.00 0.00 0.00 0.01 0.01 0.16 -0.03 0.03 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.01 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.16 0.03 46 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.13 0.17 48 1 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 891.5819 894.2383 923.4958 Red. masses -- 1.3649 1.4045 5.1984 Frc consts -- 0.6393 0.6617 2.6121 IR Inten -- 28.6969 8.2062 5.2440 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 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.01 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.61 0.66 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.19 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.10 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.03 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 0.33 0.17 67 68 69 A A A Frequencies -- 941.7918 947.3838 973.6306 Red. masses -- 1.4770 2.2971 6.5252 Frc consts -- 0.7719 1.2148 3.6444 IR Inten -- 4.3076 23.3684 19.9897 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.05 0.01 0.04 0.01 0.00 -0.01 4 8 0.03 -0.02 0.00 -0.05 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.19 0.36 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -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 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.18 -0.05 0.14 12 6 -0.02 0.05 -0.04 0.07 -0.09 0.12 0.01 0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.02 -0.03 0.03 0.04 0.07 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 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 -0.01 0.01 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 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 0.01 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 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 27 6 0.02 0.01 0.06 0.01 0.08 -0.11 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.06 -0.06 -0.08 -0.01 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.03 0.10 0.02 0.06 0.02 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.04 -0.02 -0.03 -0.09 0.03 -0.35 -0.27 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.17 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.03 0.02 35 1 0.01 0.00 -0.02 0.03 0.04 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.09 -0.16 0.01 -0.08 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.31 0.53 0.14 0.17 0.30 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.13 -0.05 -0.36 -0.30 -0.06 -0.03 0.05 44 1 -0.09 0.06 0.17 0.23 -0.07 -0.36 0.02 0.05 0.07 45 1 0.16 -0.09 -0.06 -0.32 0.25 0.17 0.01 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 47 1 0.00 0.03 0.03 0.01 -0.03 -0.01 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.8998 979.7683 990.6975 Red. masses -- 1.3551 3.4056 1.3259 Frc consts -- 0.7651 1.9261 0.7667 IR Inten -- 0.1651 5.8963 0.3449 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 -0.01 -0.04 -0.03 -0.04 0.00 0.00 0.00 6 7 0.00 0.01 0.00 0.03 0.04 -0.02 0.00 0.00 0.00 7 7 0.00 -0.01 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 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 0.01 0.00 0.00 0.06 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.02 0.02 0.01 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.01 0.02 0.02 0.04 0.14 0.19 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.04 -0.16 -0.14 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.06 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.03 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 34 1 -0.01 0.01 0.00 -0.10 0.05 0.00 0.01 0.00 0.00 35 1 0.02 0.04 0.05 0.12 0.31 0.35 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.09 -0.18 0.01 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.10 0.17 0.08 0.01 0.01 0.00 39 1 -0.01 -0.02 -0.01 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.02 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 -0.01 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.02 -0.02 0.00 -0.18 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.01 -0.01 -0.18 -0.09 0.00 -0.01 0.00 46 1 0.01 0.00 0.01 0.05 0.01 0.03 0.00 0.00 0.00 47 1 0.01 -0.04 -0.02 0.07 -0.35 -0.18 0.00 0.00 0.00 48 1 0.01 -0.04 -0.02 0.11 -0.27 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.5042 1023.9020 1032.8516 Red. masses -- 2.8120 2.1009 2.9566 Frc consts -- 1.6951 1.2977 1.8583 IR Inten -- 19.9062 10.2463 9.1507 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 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.05 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.02 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.09 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 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 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.09 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 -0.13 0.11 0.02 0.09 -0.07 0.00 -0.05 0.04 33 1 0.01 -0.04 0.04 0.02 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.13 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.19 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.03 0.08 -0.01 0.01 0.00 43 1 -0.12 -0.06 0.21 0.08 0.00 -0.18 0.01 0.00 0.00 44 1 0.13 -0.02 -0.19 -0.14 -0.17 0.00 0.03 0.04 0.02 45 1 -0.27 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.17 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.13 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.0640 1061.9749 1078.2160 Red. masses -- 3.3728 2.5032 2.4642 Frc consts -- 2.1413 1.6633 1.6879 IR Inten -- 86.9335 47.9564 81.9918 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.03 0.16 0.00 -0.13 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.09 -0.05 14 6 -0.01 -0.03 -0.03 0.02 0.02 0.05 0.01 0.07 0.02 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 -0.01 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.03 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.03 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.02 0.23 -0.19 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.12 0.30 -0.21 0.05 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 -0.01 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.13 0.17 0.18 -0.26 36 1 0.00 0.01 -0.01 0.19 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.03 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.08 -0.04 0.03 -0.07 0.04 -0.05 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.07 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.05 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.15 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.23 -0.22 0.16 0.09 -0.09 0.03 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.09 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.21 0.30 -0.02 0.02 -0.04 48 1 0.09 0.31 0.16 -0.08 -0.39 -0.20 -0.04 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6320 1116.5560 1130.4269 Red. masses -- 2.8813 2.0269 1.8496 Frc consts -- 2.0715 1.4888 1.3926 IR Inten -- 53.2207 12.9105 4.1172 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.01 -0.02 0.06 -0.05 0.04 -0.07 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 -0.01 -0.01 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.18 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.17 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.01 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.06 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 -0.01 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.01 0.14 -0.22 -0.12 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.13 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.03 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.11 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.03 41 1 -0.04 0.03 -0.10 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.49 -0.27 -0.02 0.42 -0.24 -0.02 0.45 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.19 0.02 0.26 44 1 -0.04 -0.03 -0.03 0.10 0.12 0.01 0.14 0.14 0.00 45 1 -0.04 -0.02 0.03 -0.12 -0.03 0.02 -0.18 -0.12 -0.04 46 1 -0.05 0.16 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.07 0.10 0.25 -0.09 0.04 -0.18 0.02 0.01 0.10 48 1 0.00 -0.33 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.08 82 83 84 A A A Frequencies -- 1145.9582 1152.4103 1171.0084 Red. masses -- 1.3932 1.6475 1.9787 Frc consts -- 1.0779 1.2891 1.5986 IR Inten -- 14.5542 82.5621 36.0339 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 -0.03 0.01 0.02 0.01 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.04 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.08 0.08 8 7 0.00 -0.01 0.03 -0.02 0.01 0.00 -0.01 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 0.01 0.01 -0.01 -0.12 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.02 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.04 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.06 -0.03 0.00 0.50 -0.46 33 1 -0.01 -0.01 0.01 -0.06 -0.12 0.08 0.52 0.38 -0.06 34 1 0.03 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.00 0.02 -0.07 -0.06 -0.02 0.06 -0.04 -0.01 0.06 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.26 0.00 0.42 0.03 0.00 -0.04 42 1 -0.04 0.02 0.00 0.28 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.51 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.04 0.06 0.05 -0.01 45 1 0.02 0.02 0.01 0.22 0.22 0.07 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.03 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.5934 1204.8202 1207.0568 Red. masses -- 2.6667 1.3721 1.9089 Frc consts -- 2.1862 1.1735 1.6387 IR Inten -- 29.0870 24.6346 135.4742 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 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.03 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 0.00 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.01 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.08 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.04 32 1 0.02 -0.05 0.07 0.00 -0.01 0.00 -0.03 -0.06 0.03 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.17 0.08 -0.01 0.01 -0.01 0.00 0.13 -0.05 -0.01 35 1 -0.26 -0.06 0.39 0.02 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.49 -0.02 0.02 -0.07 40 1 -0.05 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.03 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.13 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.14 44 1 -0.11 -0.11 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.14 0.10 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.04 0.29 0.22 0.00 0.00 0.00 0.00 0.03 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.7148 1231.2946 1236.7583 Red. masses -- 2.2624 2.5737 2.0550 Frc consts -- 2.0059 2.2989 1.8519 IR Inten -- 38.9521 18.7104 5.7349 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.02 0.01 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 -0.01 0.01 -0.01 6 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.01 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.02 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.07 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.02 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.10 0.07 0.07 0.19 -0.13 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.21 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.12 -0.04 0.00 -0.27 0.12 0.02 -0.10 0.05 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.01 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.10 0.24 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.05 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.16 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.05 -0.05 0.03 0.01 0.00 0.01 -0.03 42 1 0.12 -0.05 -0.04 -0.19 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.06 0.18 0.14 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.21 -0.10 0.10 0.31 0.15 0.02 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.02 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.8864 1266.0800 1295.9567 Red. masses -- 1.7999 1.5753 6.2297 Frc consts -- 1.6408 1.4878 6.1645 IR Inten -- 21.1313 49.8986 20.5311 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 0.03 -0.01 -0.03 0.08 -0.03 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.05 0.03 -0.03 0.01 -0.02 -0.04 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -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 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.02 0.05 -0.06 0.00 -0.02 0.01 -0.01 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.08 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 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 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 0.06 -0.04 0.01 -0.10 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.16 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.12 -0.03 -0.11 30 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.15 0.51 -0.38 0.02 0.03 -0.02 0.03 0.05 -0.03 33 1 -0.50 -0.43 0.12 -0.03 -0.04 0.03 -0.03 -0.02 0.02 34 1 0.08 -0.04 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.00 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.25 -0.01 0.44 0.15 -0.04 -0.13 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.37 0.26 -0.11 43 1 0.01 0.00 -0.02 0.29 0.04 -0.59 -0.28 0.13 0.10 44 1 -0.01 0.06 0.05 0.01 -0.04 -0.04 0.05 0.04 0.00 45 1 -0.10 -0.17 -0.05 0.00 0.11 0.04 -0.05 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.01 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1313.9396 1314.4548 1327.9859 Red. masses -- 3.4513 3.0214 1.4286 Frc consts -- 3.5106 3.0758 1.4844 IR Inten -- 21.0301 43.5701 15.3729 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.01 -0.02 6 7 -0.04 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.02 0.03 -0.04 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.03 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.01 0.04 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.02 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.03 0.00 0.01 -0.01 0.00 0.00 18 6 -0.07 -0.07 0.24 0.02 0.02 -0.06 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.05 -0.02 -0.03 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.03 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 -0.01 -0.01 0.01 0.00 23 6 -0.03 0.01 0.06 0.01 0.00 -0.02 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.01 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.12 0.16 -0.08 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.12 0.07 0.02 0.06 -0.03 -0.01 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.06 0.10 0.03 0.42 0.71 0.27 36 1 0.12 -0.01 -0.05 -0.04 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.39 0.02 -0.03 0.10 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.04 0.03 -0.07 -0.01 0.01 -0.03 40 1 0.52 -0.24 0.03 -0.13 0.06 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.02 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.07 0.09 0.04 0.20 0.22 0.08 0.09 0.13 0.08 45 1 0.01 0.02 0.00 -0.04 -0.03 -0.02 -0.01 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1338.0079 1346.5398 1353.8250 Red. masses -- 2.2031 3.5942 3.9297 Frc consts -- 2.3238 3.8396 4.2436 IR Inten -- 4.4492 0.2401 2.7582 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 0.02 0.00 -0.01 0.02 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.14 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.04 0.01 -0.04 7 7 0.00 0.00 0.00 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 -0.16 0.04 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.11 -0.07 -0.01 0.15 28 6 0.00 0.00 0.00 0.05 -0.06 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.10 0.06 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.07 -0.01 0.14 31 6 0.00 0.00 0.00 0.06 -0.08 0.12 -0.07 0.09 -0.15 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.16 0.07 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.24 0.11 0.00 35 1 -0.01 0.01 0.03 0.01 -0.01 -0.08 0.07 0.24 0.38 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 -0.12 0.38 0.03 -0.02 0.09 -0.01 0.01 -0.04 38 1 0.45 -0.22 0.03 0.08 -0.04 0.02 -0.04 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.01 -0.01 0.03 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.02 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.12 -0.06 -0.03 -0.06 0.03 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.44 -0.11 -0.27 -0.34 -0.10 45 1 0.00 0.00 0.00 0.32 0.29 0.12 0.25 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.05 -0.09 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.1997 1380.9171 1385.8028 Red. masses -- 2.8375 1.6669 1.3597 Frc consts -- 3.0840 1.8728 1.5385 IR Inten -- 3.6275 26.1731 10.6160 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 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.05 0.02 -0.06 -0.11 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.02 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 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 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 0.00 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.21 -0.08 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.04 0.78 -0.20 -0.19 0.18 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.02 0.00 0.00 37 1 0.11 -0.11 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.12 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.02 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.04 0.06 0.04 -0.07 -0.14 -0.13 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.06 -0.24 -0.08 0.22 0.57 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.12 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.3905 1413.7800 1439.9555 Red. masses -- 3.3800 1.2195 2.3615 Frc consts -- 3.9222 1.4362 2.8849 IR Inten -- 31.2614 5.8640 14.1830 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.04 0.09 -0.11 0.00 -0.01 0.01 0.03 0.03 -0.01 6 7 0.12 0.11 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.14 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 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 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.22 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 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 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.14 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.05 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.25 -0.25 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.19 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 0.00 0.01 0.00 0.00 0.61 -0.29 -0.01 35 1 -0.01 -0.03 -0.04 0.04 0.03 -0.07 0.20 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.06 -0.03 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.03 0.07 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.29 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.22 0.31 0.18 -0.04 -0.07 -0.04 -0.03 -0.11 -0.15 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.09 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 0.00 -0.10 -0.03 0.00 -0.52 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.1338 1466.2742 1487.8217 Red. masses -- 3.0965 2.1925 2.1645 Frc consts -- 3.8365 2.7773 2.8230 IR Inten -- 27.2480 90.9007 119.2743 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 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.03 -0.01 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.06 -0.14 0.09 6 7 0.00 0.00 0.00 -0.02 -0.04 0.03 0.03 0.06 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.05 0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 0.01 0.09 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.02 -0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 0.01 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.04 -0.10 -0.01 0.00 0.02 -0.02 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.09 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.13 -0.08 0.10 -0.01 0.01 -0.01 -0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 0.01 -0.01 0.01 26 6 -0.03 0.01 0.03 -0.08 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.02 0.00 0.06 -0.03 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.10 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.05 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.09 0.02 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.01 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.01 -0.02 37 1 -0.04 0.10 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.04 0.07 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.30 0.23 -0.40 -0.22 -0.23 0.16 45 1 0.01 0.00 0.00 0.31 -0.18 0.05 0.07 0.45 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.13 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.04 -0.10 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.18 0.01 0.00 109 110 111 A A A Frequencies -- 1494.6650 1499.7946 1503.9882 Red. masses -- 1.3669 1.0765 1.0822 Frc consts -- 1.7991 1.4267 1.4422 IR Inten -- 5.4267 2.4279 29.9991 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 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 7 0.05 0.07 -0.05 0.00 0.01 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.01 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 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 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 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.00 0.00 0.01 0.00 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 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 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.12 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.09 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.12 -0.07 -0.01 -0.07 0.03 0.00 0.08 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.08 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.01 38 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.26 -0.17 0.55 0.04 0.04 -0.04 -0.02 -0.02 0.01 45 1 -0.68 0.17 -0.04 0.03 -0.05 -0.01 0.00 0.04 0.01 46 1 0.02 0.03 0.01 0.32 0.39 -0.08 0.18 0.13 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.46 -0.09 0.19 0.35 48 1 -0.04 -0.02 0.00 -0.28 -0.38 -0.08 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1513.0885 1525.0273 1545.3894 Red. masses -- 3.2621 3.2536 6.2718 Frc consts -- 4.4002 4.4583 8.8250 IR Inten -- 2.4956 296.3710 51.5652 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 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 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 0.05 -0.04 0.06 0.00 0.00 0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 0.00 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.14 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.07 0.00 0.07 -0.03 0.01 -0.09 0.06 0.00 35 1 0.00 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.34 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.03 0.09 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.01 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.01 42 1 0.01 -0.01 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.04 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.09 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.13 -0.20 -0.02 -0.02 0.02 -0.06 -0.05 0.15 47 1 -0.12 0.15 -0.08 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.07 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.1079 1565.1151 1605.3412 Red. masses -- 3.8079 3.7357 6.8838 Frc consts -- 5.4537 5.3916 10.4523 IR Inten -- 83.4679 16.0208 0.3031 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 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.24 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.16 0.04 0.01 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.27 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.20 -0.05 -0.25 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.06 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 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 -0.08 -0.45 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.38 0.20 -0.12 0.26 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.00 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.12 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.1018 1658.7653 1671.4226 Red. masses -- 7.2370 5.7154 7.9334 Frc consts -- 11.5257 9.2654 13.0581 IR Inten -- 15.0369 135.5893 3.1449 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 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 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 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 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 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 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.11 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.07 -0.12 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.04 -0.14 0.33 29 6 0.38 -0.21 -0.02 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 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 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.06 0.04 -0.19 43 1 -0.06 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2336.3091 3064.5830 3109.0842 Red. masses -- 12.6839 1.0345 1.0830 Frc consts -- 40.7909 5.7241 6.1678 IR Inten -- 222.8491 27.6267 0.9649 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 -0.39 0.24 -0.36 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 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.01 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 0.54 -0.33 0.49 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 -0.01 0.00 0.74 -0.55 0.21 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 0.00 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 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.51 0.33 -0.12 -0.07 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.06 124 125 126 A A A Frequencies -- 3113.8719 3140.0282 3152.5675 Red. masses -- 1.0608 1.1031 1.1034 Frc consts -- 6.0600 6.4080 6.4614 IR Inten -- 17.5948 33.5864 23.8482 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 -0.05 0.01 0.04 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 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.01 0.00 0.00 0.07 0.04 -0.05 -0.06 0.04 -0.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 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 0.20 -0.15 0.06 -0.05 0.04 -0.01 0.13 -0.10 0.04 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 0.00 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 0.51 -0.39 0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.22 -0.66 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.03 -0.01 -0.19 0.15 -0.05 0.63 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.62 -0.41 0.13 0.14 0.10 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3172.9926 3208.9656 3215.3923 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5705 6.6047 6.6392 IR Inten -- 4.3740 7.7313 3.8741 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 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 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 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 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 0.01 0.00 0.01 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 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.72 -0.31 -0.33 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.51 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.03 -0.03 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.02 0.39 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 -0.55 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.21 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3222.4950 3224.3942 3233.1360 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6652 6.7108 6.7385 IR Inten -- 2.9126 8.7727 2.5345 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 0.00 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 0.04 -0.02 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 -0.07 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 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 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 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 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 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.44 0.19 0.20 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.83 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.14 40 1 0.00 0.00 0.00 -0.02 -0.01 0.09 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.59 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.56 0.44 -0.31 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 0.00 133 134 135 A A A Frequencies -- 3234.2148 3253.4944 3263.7511 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7576 6.8046 6.8811 IR Inten -- 0.9449 7.2639 8.5670 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 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 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 0.88 0.06 0.44 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.05 0.10 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 0.00 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 0.71 -0.56 0.41 0.00 0.00 0.00 42 1 -0.08 -0.22 0.74 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.45 -0.35 0.24 -0.01 0.01 -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 0.00 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 -- 3277.7411 3283.1085 3570.2191 Red. masses -- 1.0997 1.0950 1.0672 Frc consts -- 6.9608 6.9540 8.0147 IR Inten -- 0.2002 7.7090 727.5411 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 0.03 -0.05 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.03 -0.06 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 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 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 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.62 -0.37 0.67 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 -0.14 -0.46 0.87 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 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 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 0.01 -0.01 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 ------------------- - 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 -- 7954.71051******************** X 0.07846 0.96586 -0.24690 Y -0.51458 0.25135 0.81978 Z 0.85385 0.06273 0.51673 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01089 0.00342 0.00311 Rotational constants (GHZ): 0.22688 0.07121 0.06481 Zero-point vibrational energy 939271.6 (Joules/Mol) 224.49129 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.73 29.79 34.46 46.94 51.62 (Kelvin) 63.97 87.14 100.23 111.39 133.73 154.73 203.96 218.81 229.67 250.16 270.79 291.66 319.27 323.72 363.36 393.17 409.98 415.58 424.73 454.86 491.67 543.37 560.30 570.54 581.40 588.89 630.25 667.83 681.05 691.22 771.10 779.84 817.78 818.25 819.90 837.68 860.78 900.56 915.55 930.10 948.92 959.67 997.86 1007.26 1022.58 1037.38 1059.05 1093.12 1111.97 1113.05 1121.95 1134.91 1188.96 1221.11 1231.82 1238.02 1249.41 1271.35 1282.79 1286.61 1328.70 1355.03 1363.07 1400.84 1408.42 1409.67 1425.39 1455.33 1473.16 1486.04 1493.54 1527.94 1551.31 1589.32 1606.47 1626.43 1648.78 1658.06 1684.82 1697.17 1733.47 1736.68 1764.97 1771.56 1779.42 1789.67 1821.60 1864.59 1890.46 1891.20 1910.67 1925.09 1937.37 1947.85 1954.14 1986.83 1993.86 2019.16 2034.11 2071.77 2086.42 2109.64 2140.64 2150.49 2157.87 2163.90 2176.99 2194.17 2223.47 2243.21 2251.85 2309.73 2365.49 2386.59 2404.80 3361.42 4409.25 4473.27 4480.16 4517.79 4535.84 4565.22 4616.98 4626.23 4636.45 4639.18 4651.76 4653.31 4681.05 4695.80 4715.93 4723.65 5136.74 Zero-point correction= 0.357750 (Hartree/Particle) Thermal correction to Energy= 0.384345 Thermal correction to Enthalpy= 0.385289 Thermal correction to Gibbs Free Energy= 0.297105 Sum of electronic and zero-point Energies= -1795.086312 Sum of electronic and thermal Energies= -1795.059716 Sum of electronic and thermal Enthalpies= -1795.058772 Sum of electronic and thermal Free Energies= -1795.146956 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.180 101.902 185.599 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.971 Vibrational 239.403 95.940 104.513 Vibration 1 0.593 1.987 7.596 Vibration 2 0.593 1.986 6.566 Vibration 3 0.593 1.985 6.276 Vibration 4 0.594 1.983 5.663 Vibration 5 0.594 1.982 5.475 Vibration 6 0.595 1.980 5.050 Vibration 7 0.597 1.973 4.439 Vibration 8 0.598 1.969 4.163 Vibration 9 0.599 1.964 3.955 Vibration 10 0.602 1.954 3.597 Vibration 11 0.606 1.943 3.313 Vibration 12 0.615 1.911 2.780 Vibration 13 0.619 1.900 2.646 Vibration 14 0.621 1.892 2.554 Vibration 15 0.627 1.875 2.393 Vibration 16 0.633 1.856 2.245 Vibration 17 0.639 1.836 2.108 Vibration 18 0.648 1.808 1.944 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.758 1.713 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.702 1.504 Vibration 23 0.685 1.694 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.330 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.002 Vibration 29 0.763 1.478 0.975 Vibration 30 0.769 1.461 0.948 Vibration 31 0.774 1.450 0.929 Vibration 32 0.798 1.387 0.833 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.309 0.728 Vibration 35 0.837 1.293 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.507 Vibration 39 0.925 1.099 0.507 Vibration 40 0.926 1.096 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.956 1.035 0.453 Q Log10(Q) Ln(Q) Total Bot 0.219518-136 -136.658531 -314.667896 Total V=0 0.784392D+28 27.894533 64.229536 Vib (Bot) 0.227851-152 -152.642348 -351.471996 Vib (Bot) 1 0.168156D+02 1.225711 2.822305 Vib (Bot) 2 0.100053D+02 1.000229 2.303112 Vib (Bot) 3 0.864740D+01 0.936886 2.157259 Vib (Bot) 4 0.634497D+01 0.802429 1.847662 Vib (Bot) 5 0.576851D+01 0.761064 1.752414 Vib (Bot) 6 0.465202D+01 0.667642 1.537302 Vib (Bot) 7 0.340933D+01 0.532669 1.226516 Vib (Bot) 8 0.296063D+01 0.471384 1.085402 Vib (Bot) 9 0.266102D+01 0.425047 0.978708 Vib (Bot) 10 0.221086D+01 0.344560 0.793380 Vib (Bot) 11 0.190542D+01 0.279991 0.644703 Vib (Bot) 12 0.143372D+01 0.156465 0.360275 Vib (Bot) 13 0.133247D+01 0.124658 0.287035 Vib (Bot) 14 0.126663D+01 0.102648 0.236357 Vib (Bot) 15 0.115761D+01 0.063561 0.146354 Vib (Bot) 16 0.106410D+01 0.026981 0.062127 Vib (Bot) 17 0.982613D+00 -0.007618 -0.017540 Vib (Bot) 18 0.890689D+00 -0.050274 -0.115760 Vib (Bot) 19 0.877277D+00 -0.056863 -0.130932 Vib (Bot) 20 0.771870D+00 -0.112456 -0.258940 Vib (Bot) 21 0.706043D+00 -0.151169 -0.348079 Vib (Bot) 22 0.672938D+00 -0.172025 -0.396103 Vib (Bot) 23 0.662491D+00 -0.178820 -0.411748 Vib (Bot) 24 0.645959D+00 -0.189795 -0.437020 Vib (Bot) 25 0.595971D+00 -0.224775 -0.517564 Vib (Bot) 26 0.542772D+00 -0.265383 -0.611066 Vib (Bot) 27 0.479533D+00 -0.319181 -0.734942 Vib (Bot) 28 0.461198D+00 -0.336112 -0.773928 Vib (Bot) 29 0.450610D+00 -0.346199 -0.797153 Vib (Bot) 30 0.439752D+00 -0.356792 -0.821545 Vib (Bot) 31 0.432481D+00 -0.364033 -0.838217 Vib (Bot) 32 0.395258D+00 -0.403120 -0.928218 Vib (Bot) 33 0.365170D+00 -0.437505 -1.007391 Vib (Bot) 34 0.355329D+00 -0.449369 -1.034711 Vib (Bot) 35 0.348000D+00 -0.458420 -1.055552 Vib (Bot) 36 0.296752D+00 -0.527607 -1.214860 Vib (Bot) 37 0.291750D+00 -0.534989 -1.231857 Vib (Bot) 38 0.271209D+00 -0.566696 -1.304865 Vib (Bot) 39 0.270963D+00 -0.567091 -1.305774 Vib (Bot) 40 0.270113D+00 -0.568454 -1.308914 Vib (Bot) 41 0.261144D+00 -0.583120 -1.342683 Vib (Bot) 42 0.250026D+00 -0.602015 -1.386190 Vib (V=0) 0.814171D+12 11.910716 27.425437 Vib (V=0) 1 0.173230D+02 1.238623 2.852035 Vib (V=0) 2 0.105178D+02 1.021923 2.353065 Vib (V=0) 3 0.916185D+01 0.961983 2.215048 Vib (V=0) 4 0.686464D+01 0.836618 1.926383 Vib (V=0) 5 0.629014D+01 0.798660 1.838984 Vib (V=0) 6 0.517882D+01 0.714231 1.644577 Vib (V=0) 7 0.394580D+01 0.596135 1.372651 Vib (V=0) 8 0.350256D+01 0.544385 1.253493 Vib (V=0) 9 0.320758D+01 0.506178 1.165517 Vib (V=0) 10 0.276669D+01 0.441961 1.017652 Vib (V=0) 11 0.246993D+01 0.392685 0.904190 Vib (V=0) 12 0.201841D+01 0.305009 0.702309 Vib (V=0) 13 0.192319D+01 0.284023 0.653987 Vib (V=0) 14 0.186174D+01 0.269919 0.621513 Vib (V=0) 15 0.176097D+01 0.245753 0.565866 Vib (V=0) 16 0.167571D+01 0.224200 0.516239 Vib (V=0) 17 0.160251D+01 0.204801 0.471571 Vib (V=0) 18 0.152143D+01 0.182253 0.419653 Vib (V=0) 19 0.150976D+01 0.178908 0.411951 Vib (V=0) 20 0.141966D+01 0.152186 0.350421 Vib (V=0) 21 0.136516D+01 0.135183 0.311269 Vib (V=0) 22 0.133836D+01 0.126572 0.291444 Vib (V=0) 23 0.133000D+01 0.123851 0.285177 Vib (V=0) 24 0.131686D+01 0.119540 0.275251 Vib (V=0) 25 0.127793D+01 0.106508 0.245245 Vib (V=0) 26 0.123797D+01 0.092711 0.213474 Vib (V=0) 27 0.119279D+01 0.076562 0.176292 Vib (V=0) 28 0.118022D+01 0.071964 0.165704 Vib (V=0) 29 0.117309D+01 0.069331 0.159641 Vib (V=0) 30 0.116587D+01 0.066650 0.153467 Vib (V=0) 31 0.116109D+01 0.064866 0.149359 Vib (V=0) 32 0.113736D+01 0.055898 0.128710 Vib (V=0) 33 0.111915D+01 0.048889 0.112571 Vib (V=0) 34 0.111340D+01 0.046651 0.107418 Vib (V=0) 35 0.110918D+01 0.045003 0.103624 Vib (V=0) 36 0.108143D+01 0.033999 0.078285 Vib (V=0) 37 0.107889D+01 0.032979 0.075936 Vib (V=0) 38 0.106882D+01 0.028904 0.066554 Vib (V=0) 39 0.106870D+01 0.028856 0.066444 Vib (V=0) 40 0.106830D+01 0.028692 0.066066 Vib (V=0) 41 0.106409D+01 0.026978 0.062119 Vib (V=0) 42 0.105903D+01 0.024908 0.057352 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268209D+08 7.428473 17.104691 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000209 0.000002265 0.000001496 2 9 0.000000420 0.000002142 0.000001469 3 9 -0.000002055 -0.000000659 -0.000000854 4 8 -0.000000556 -0.000000421 -0.000000369 5 7 0.000001877 -0.000000523 0.000000081 6 7 0.000001975 -0.000001392 -0.000000554 7 7 0.000002730 -0.000001547 -0.000000487 8 7 -0.000000362 0.000000451 0.000000180 9 7 -0.000000075 -0.000003572 -0.000002290 10 6 0.000002546 -0.000002078 -0.000000730 11 6 0.000002160 -0.000000708 0.000000059 12 6 0.000001303 0.000000402 0.000000507 13 6 -0.000000112 0.000000474 0.000000275 14 6 -0.000000656 0.000001408 0.000000797 15 6 -0.000002006 0.000001572 0.000000598 16 6 -0.000000304 0.000001285 0.000000756 17 6 0.000000311 0.000001473 0.000001005 18 6 0.000000004 0.000000528 0.000000384 19 6 -0.000000219 -0.000002776 -0.000001988 20 6 -0.000000013 -0.000000334 -0.000000234 21 6 0.000000599 -0.000000384 -0.000000092 22 6 0.000000648 -0.000001227 -0.000000688 23 6 -0.000000023 -0.000002034 -0.000001274 24 6 -0.000000668 -0.000002003 -0.000001326 25 6 -0.000000598 -0.000001182 -0.000000866 26 6 -0.000000473 0.000000609 0.000000283 27 6 -0.000001135 -0.000000084 -0.000000284 28 6 -0.000001422 0.000000023 -0.000000270 29 6 -0.000001147 0.000000846 0.000000306 30 6 -0.000000524 0.000001561 0.000000898 31 6 -0.000000179 0.000001417 0.000000886 32 1 0.000002830 -0.000002816 -0.000001232 33 1 0.000002188 -0.000000011 0.000000441 34 1 -0.000000459 -0.000000411 -0.000000385 35 1 -0.000000296 0.000002088 0.000001283 36 1 0.000000600 0.000001735 0.000001254 37 1 0.000001068 0.000000250 0.000000381 38 1 0.000001015 -0.000001203 -0.000000585 39 1 -0.000001144 -0.000002615 -0.000001930 40 1 -0.000001088 -0.000001148 -0.000000979 41 1 -0.000001364 -0.000000734 -0.000000763 42 1 -0.000001411 0.000000920 0.000000294 43 1 -0.000000263 0.000002209 0.000001368 44 1 0.000001606 0.000001036 0.000001003 45 1 0.000001511 0.000000307 0.000000513 46 1 -0.000002394 0.000000899 0.000000079 47 1 -0.000002366 0.000002212 0.000000935 48 1 -0.000002287 0.000001749 0.000000649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003572 RMS 0.000001279 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000164 RMS 0.000000018 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 --- 0.00078 0.00206 0.00227 0.00333 0.00434 Eigenvalues --- 0.00739 0.00853 0.00994 0.01439 0.01554 Eigenvalues --- 0.01573 0.01638 0.01715 0.01748 0.01836 Eigenvalues --- 0.01880 0.02004 0.02179 0.02218 0.02304 Eigenvalues --- 0.02356 0.02376 0.02403 0.02521 0.02535 Eigenvalues --- 0.02694 0.02725 0.02860 0.02877 0.03236 Eigenvalues --- 0.03648 0.03691 0.03791 0.04323 0.04394 Eigenvalues --- 0.04629 0.04642 0.04785 0.04884 0.05154 Eigenvalues --- 0.05359 0.05801 0.06317 0.06602 0.07265 Eigenvalues --- 0.07678 0.07937 0.08039 0.08404 0.09558 Eigenvalues --- 0.10328 0.10665 0.11221 0.11415 0.11558 Eigenvalues --- 0.11696 0.11886 0.12036 0.12059 0.12252 Eigenvalues --- 0.12868 0.13812 0.14803 0.15500 0.15734 Eigenvalues --- 0.16302 0.17366 0.17461 0.17728 0.17976 Eigenvalues --- 0.18345 0.18817 0.19157 0.19165 0.19415 Eigenvalues --- 0.19560 0.19825 0.19922 0.20956 0.21543 Eigenvalues --- 0.22061 0.22484 0.22719 0.23449 0.23662 Eigenvalues --- 0.25184 0.26228 0.26301 0.27205 0.27750 Eigenvalues --- 0.29090 0.29432 0.30047 0.30571 0.33482 Eigenvalues --- 0.33740 0.34017 0.34244 0.34433 0.34470 Eigenvalues --- 0.34825 0.35052 0.35141 0.35517 0.36022 Eigenvalues --- 0.36388 0.36610 0.36616 0.36818 0.36832 Eigenvalues --- 0.37195 0.37247 0.37571 0.37674 0.37882 Eigenvalues --- 0.38074 0.38300 0.40055 0.40963 0.41724 Eigenvalues --- 0.42354 0.42867 0.43274 0.44905 0.45844 Eigenvalues --- 0.46411 0.46627 0.47115 0.47172 0.47809 Eigenvalues --- 0.48230 0.49412 0.51399 0.51805 0.52541 Eigenvalues --- 0.56697 0.60095 1.23520 Angle between quadratic step and forces= 78.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001108 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 3.31189 0.00000 0.00000 0.00000 0.00000 3.31189 R2 3.26278 0.00000 0.00000 0.00000 0.00000 3.26278 R3 2.57735 0.00000 0.00000 0.00000 0.00000 2.57735 R4 2.55708 0.00000 0.00000 0.00000 0.00000 2.55708 R5 2.67222 0.00000 0.00000 0.00000 0.00000 2.67222 R6 1.84922 0.00000 0.00000 0.00000 0.00000 1.84922 R7 2.57359 0.00000 0.00000 0.00000 0.00000 2.57359 R8 2.55251 0.00000 0.00000 0.00000 0.00000 2.55251 R9 2.74888 0.00000 0.00000 0.00000 0.00000 2.74888 R10 2.50397 0.00000 0.00000 0.00000 0.00000 2.50397 R11 2.57697 0.00000 0.00000 0.00000 0.00000 2.57697 R12 2.50559 0.00000 0.00000 0.00000 0.00000 2.50559 R13 2.46829 0.00000 0.00000 0.00000 0.00000 2.46829 R14 2.61993 0.00000 0.00000 0.00000 0.00000 2.61993 R15 2.20023 0.00000 0.00000 0.00000 0.00000 2.20023 R16 2.04395 0.00000 0.00000 0.00000 0.00000 2.04395 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95338 0.00000 0.00000 0.00000 0.00000 2.95338 R19 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R20 2.06003 0.00000 0.00000 0.00000 0.00000 2.06003 R21 2.97904 0.00000 0.00000 0.00000 0.00000 2.97904 R22 2.89495 0.00000 0.00000 0.00000 0.00000 2.89495 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85522 0.00000 0.00000 0.00000 0.00000 2.85522 R25 2.06439 0.00000 0.00000 0.00000 0.00000 2.06439 R26 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R27 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59503 0.00000 0.00000 0.00000 0.00000 2.59503 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78485 0.00000 0.00000 0.00000 0.00000 2.78485 R32 2.70581 0.00000 0.00000 0.00000 0.00000 2.70581 R33 2.65860 0.00000 0.00000 0.00000 0.00000 2.65860 R34 2.65726 0.00000 0.00000 0.00000 0.00000 2.65726 R35 2.62245 0.00000 0.00000 0.00000 0.00000 2.62245 R36 2.04922 0.00000 0.00000 0.00000 0.00000 2.04922 R37 2.65763 0.00000 0.00000 0.00000 0.00000 2.65763 R38 2.04896 0.00000 0.00000 0.00000 0.00000 2.04896 R39 2.65551 0.00000 0.00000 0.00000 0.00000 2.65551 R40 2.62468 0.00000 0.00000 0.00000 0.00000 2.62468 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04714 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64482 0.00000 0.00000 0.00000 0.00000 2.64482 R44 2.64443 0.00000 0.00000 0.00000 0.00000 2.64443 R45 2.62499 0.00000 0.00000 0.00000 0.00000 2.62499 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62433 0.00000 0.00000 0.00000 0.00000 2.62433 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 0.00000 0.00000 0.00000 0.00000 2.62307 R51 2.04843 0.00000 0.00000 0.00000 0.00000 2.04843 A1 1.55931 0.00000 0.00000 0.00000 0.00000 1.55931 A2 1.86060 0.00000 0.00000 0.00000 0.00000 1.86060 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11338 0.00000 0.00000 0.00000 0.00000 2.11338 A5 2.26024 0.00000 0.00000 0.00000 0.00000 2.26024 A6 1.78753 0.00000 0.00000 0.00000 0.00000 1.78753 A7 1.78652 0.00000 0.00000 0.00000 0.00000 1.78652 A8 1.96496 0.00000 0.00000 0.00000 0.00000 1.96496 A9 2.01075 0.00000 0.00000 0.00000 0.00000 2.01075 A10 2.12187 0.00000 0.00000 0.00000 0.00000 2.12187 A11 2.15054 0.00000 0.00000 0.00000 0.00000 2.15054 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14592 0.00000 0.00000 0.00000 0.00000 2.14592 A14 2.20666 0.00000 0.00000 0.00000 0.00000 2.20666 A15 1.97775 0.00000 0.00000 0.00000 0.00000 1.97775 A16 1.89239 0.00000 0.00000 0.00000 0.00000 1.89239 A17 1.85836 0.00000 0.00000 0.00000 0.00000 1.85836 A18 1.92542 0.00000 0.00000 0.00000 0.00000 1.92542 A19 1.91180 0.00000 0.00000 0.00000 0.00000 1.91180 A20 1.89547 0.00000 0.00000 0.00000 0.00000 1.89547 A21 1.91637 0.00000 0.00000 0.00000 0.00000 1.91637 A22 1.92322 0.00000 0.00000 0.00000 0.00000 1.92322 A23 1.87040 0.00000 0.00000 0.00000 0.00000 1.87040 A24 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A25 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A26 1.92900 0.00000 0.00000 0.00000 0.00000 1.92900 A27 1.95019 0.00000 0.00000 0.00000 0.00000 1.95019 A28 1.93439 0.00000 0.00000 0.00000 0.00000 1.93439 A29 1.88099 0.00000 0.00000 0.00000 0.00000 1.88099 A30 1.91045 0.00000 0.00000 0.00000 0.00000 1.91045 A31 1.89753 0.00000 0.00000 0.00000 0.00000 1.89753 A32 1.88872 0.00000 0.00000 0.00000 0.00000 1.88872 A33 1.92681 0.00000 0.00000 0.00000 0.00000 1.92681 A34 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A35 1.93224 0.00000 0.00000 0.00000 0.00000 1.93224 A36 1.89559 0.00000 0.00000 0.00000 0.00000 1.89559 A37 1.89633 0.00000 0.00000 0.00000 0.00000 1.89633 A38 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A39 1.98021 0.00000 0.00000 0.00000 0.00000 1.98021 A40 2.14066 0.00000 0.00000 0.00000 0.00000 2.14066 A41 2.16195 0.00000 0.00000 0.00000 0.00000 2.16195 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10342 0.00000 0.00000 0.00000 0.00000 2.10342 A44 2.24815 0.00000 0.00000 0.00000 0.00000 2.24815 A45 1.98883 0.00000 0.00000 0.00000 0.00000 1.98883 A46 2.08803 0.00000 0.00000 0.00000 0.00000 2.08803 A47 2.20625 0.00000 0.00000 0.00000 0.00000 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09641 0.00000 0.00000 0.00000 0.00000 2.09641 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09823 0.00000 0.00000 0.00000 0.00000 2.09823 A53 2.07437 0.00000 0.00000 0.00000 0.00000 2.07437 A54 2.09178 0.00000 0.00000 0.00000 0.00000 2.09178 A55 2.09821 0.00000 0.00000 0.00000 0.00000 2.09821 A56 2.09316 0.00000 0.00000 0.00000 0.00000 2.09316 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09703 0.00000 0.00000 0.00000 0.00000 2.09703 A59 2.09060 0.00000 0.00000 0.00000 0.00000 2.09060 A60 2.09189 0.00000 0.00000 0.00000 0.00000 2.09189 A61 2.09296 0.00000 0.00000 0.00000 0.00000 2.09296 A62 2.09832 0.00000 0.00000 0.00000 0.00000 2.09832 A63 2.11014 0.00000 0.00000 0.00000 0.00000 2.11014 A64 2.08360 0.00000 0.00000 0.00000 0.00000 2.08360 A65 2.08941 0.00000 0.00000 0.00000 0.00000 2.08941 A66 2.10482 0.00000 0.00000 0.00000 0.00000 2.10482 A67 2.13956 0.00000 0.00000 0.00000 0.00000 2.13956 A68 2.03875 0.00000 0.00000 0.00000 0.00000 2.03875 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09411 A70 2.09049 0.00000 0.00000 0.00000 0.00000 2.09049 A71 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A72 2.06797 0.00000 0.00000 0.00000 0.00000 2.06797 A73 2.07501 0.00000 0.00000 0.00000 0.00000 2.07501 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06047 0.00000 0.00000 0.00000 0.00000 2.06047 A76 2.10195 0.00000 0.00000 0.00000 0.00000 2.10195 A77 2.12077 0.00000 0.00000 0.00000 0.00000 2.12077 A78 2.08082 0.00000 0.00000 0.00000 0.00000 2.08082 A79 2.12041 0.00000 0.00000 0.00000 0.00000 2.12041 A80 2.08196 0.00000 0.00000 0.00000 0.00000 2.08196 A81 2.08065 0.00000 0.00000 0.00000 0.00000 2.08065 A82 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14137 0.00000 0.00000 0.00000 0.00000 3.14137 A85 3.14190 0.00000 0.00000 0.00000 0.00000 3.14190 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00100 D2 3.11447 0.00000 0.00000 0.00000 0.00000 3.11447 D3 0.00596 0.00000 0.00000 0.00000 0.00000 0.00596 D4 -3.11484 0.00000 0.00000 0.00000 0.00000 -3.11484 D5 1.27536 0.00000 0.00000 0.00000 0.00000 1.27536 D6 -0.82508 0.00000 0.00000 0.00000 0.00000 -0.82508 D7 -2.92477 0.00000 0.00000 0.00000 0.00000 -2.92477 D8 0.00009 0.00000 0.00000 0.00000 0.00000 0.00009 D9 3.12529 0.00000 0.00000 0.00000 0.00000 3.12529 D10 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D11 -3.13160 0.00000 0.00000 0.00000 0.00000 -3.13160 D12 -3.12411 0.00000 0.00000 0.00000 0.00000 -3.12411 D13 0.02819 0.00000 0.00000 0.00000 0.00000 0.02819 D14 -1.53688 0.00000 0.00000 0.00000 0.00000 -1.53688 D15 2.60253 0.00000 0.00000 0.00000 0.00000 2.60252 D16 0.56590 0.00000 0.00000 0.00000 0.00000 0.56590 D17 1.58467 0.00000 0.00000 0.00000 0.00000 1.58467 D18 -0.55910 0.00000 0.00000 0.00000 0.00000 -0.55911 D19 -2.59573 0.00000 0.00000 0.00000 0.00000 -2.59573 D20 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D21 3.13445 0.00000 0.00000 0.00000 0.00000 3.13445 D22 -0.00097 0.00000 0.00000 0.00000 0.00000 -0.00097 D23 -3.13472 0.00000 0.00000 0.00000 0.00000 -3.13472 D24 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D25 3.13140 0.00000 0.00000 0.00000 0.00000 3.13140 D26 -0.00770 0.00000 0.00000 0.00000 0.00000 -0.00770 D27 -3.12077 0.00000 0.00000 0.00000 0.00000 -3.12077 D28 0.01259 0.00000 0.00000 0.00000 0.00000 0.01259 D29 -3.14124 0.00000 0.00000 0.00000 0.00000 -3.14124 D30 0.94377 0.00000 0.00000 0.00000 0.00000 0.94377 D31 3.05446 0.00000 0.00000 0.00000 0.00000 3.05446 D32 -1.10962 0.00000 0.00000 0.00000 0.00000 -1.10963 D33 3.06918 0.00000 0.00000 0.00000 0.00000 3.06918 D34 -1.10332 0.00000 0.00000 0.00000 0.00000 -1.10332 D35 1.01578 0.00000 0.00000 0.00000 0.00000 1.01578 D36 -1.12843 0.00000 0.00000 0.00000 0.00000 -1.12843 D37 0.98226 0.00000 0.00000 0.00000 0.00000 0.98226 D38 3.10136 0.00000 0.00000 0.00000 0.00000 3.10136 D39 -1.06218 0.00000 0.00000 0.00000 0.00000 -1.06218 D40 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D41 3.13738 0.00000 0.00000 0.00000 0.00000 3.13738 D42 3.11450 0.00000 0.00000 0.00000 0.00000 3.11449 D43 -1.03284 0.00000 0.00000 0.00000 0.00000 -1.03284 D44 1.03087 0.00000 0.00000 0.00000 0.00000 1.03087 D45 1.00183 0.00000 0.00000 0.00000 0.00000 1.00183 D46 3.13768 0.00000 0.00000 0.00000 0.00000 3.13768 D47 -1.08180 0.00000 0.00000 0.00000 0.00000 -1.08180 D48 -0.00827 0.00000 0.00000 0.00000 0.00000 -0.00828 D49 -3.13795 0.00000 0.00000 0.00000 0.00000 -3.13795 D50 2.07347 0.00000 0.00000 0.00000 0.00000 2.07347 D51 -1.05621 0.00000 0.00000 0.00000 0.00000 -1.05621 D52 -2.10428 0.00000 0.00000 0.00000 0.00000 -2.10428 D53 1.04923 0.00000 0.00000 0.00000 0.00000 1.04923 D54 1.01113 0.00000 0.00000 0.00000 0.00000 1.01113 D55 3.10521 0.00000 0.00000 0.00000 0.00000 3.10521 D56 -1.08947 0.00000 0.00000 0.00000 0.00000 -1.08947 D57 -1.13837 0.00000 0.00000 0.00000 0.00000 -1.13837 D58 0.95571 0.00000 0.00000 0.00000 0.00000 0.95571 D59 3.04422 0.00000 0.00000 0.00000 0.00000 3.04422 D60 3.08496 0.00000 0.00000 0.00000 0.00000 3.08496 D61 -1.10415 0.00000 0.00000 0.00000 0.00000 -1.10415 D62 0.98436 0.00000 0.00000 0.00000 0.00000 0.98436 D63 2.35856 0.00000 0.00000 0.00000 0.00000 2.35855 D64 -0.81411 0.00000 0.00000 0.00000 0.00000 -0.81411 D65 -1.76580 0.00000 0.00000 0.00000 0.00000 -1.76580 D66 1.34472 0.00000 0.00000 0.00000 0.00000 1.34471 D67 0.29955 0.00000 0.00000 0.00000 0.00000 0.29955 D68 -2.87312 0.00000 0.00000 0.00000 0.00000 -2.87312 D69 -0.01157 0.00000 0.00000 0.00000 0.00000 -0.01157 D70 -3.13995 0.00000 0.00000 0.00000 0.00000 -3.13995 D71 3.10704 0.00000 0.00000 0.00000 0.00000 3.10704 D72 -0.02134 0.00000 0.00000 0.00000 0.00000 -0.02134 D73 2.88857 0.00000 0.00000 -0.00002 -0.00002 2.88855 D74 -0.25493 0.00000 0.00000 -0.00002 -0.00002 -0.25495 D75 -0.26692 0.00000 0.00000 -0.00002 -0.00002 -0.26694 D76 2.87277 0.00000 0.00000 -0.00002 -0.00002 2.87275 D77 3.13085 0.00000 0.00000 0.00000 0.00000 3.13085 D78 -0.02787 0.00000 0.00000 0.00000 0.00000 -0.02787 D79 -0.00886 0.00000 0.00000 0.00000 0.00000 -0.00886 D80 3.11560 0.00000 0.00000 0.00000 0.00000 3.11560 D81 -3.13383 0.00000 0.00000 0.00000 0.00000 -3.13383 D82 -0.00093 0.00000 0.00000 0.00000 0.00000 -0.00093 D83 0.00591 0.00000 0.00000 0.00000 0.00000 0.00591 D84 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D85 0.00585 0.00000 0.00000 0.00000 0.00000 0.00585 D86 3.13869 0.00000 0.00000 0.00000 0.00000 3.13869 D87 -3.11885 0.00000 0.00000 0.00000 0.00000 -3.11885 D88 0.01400 0.00000 0.00000 0.00000 0.00000 0.01400 D89 3.13874 0.00000 0.00000 0.00000 0.00000 3.13874 D90 0.00024 0.00000 0.00000 0.00000 0.00000 0.00024 D91 0.00587 0.00000 0.00000 0.00000 0.00000 0.00587 D92 -3.13263 0.00000 0.00000 0.00000 0.00000 -3.13263 D93 3.14154 0.00000 0.00000 0.00000 0.00000 3.14154 D94 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D95 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D96 -3.14121 0.00000 0.00000 0.00000 0.00000 -3.14121 D97 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D98 -3.13286 0.00000 0.00000 0.00000 0.00000 -3.13286 D99 3.13806 0.00000 0.00000 0.00000 0.00000 3.13806 D100 0.00519 0.00000 0.00000 0.00000 0.00000 0.00519 D101 -3.13027 0.00000 0.00000 0.00000 0.00000 -3.13027 D102 0.01205 0.00000 0.00000 0.00000 0.00000 0.01205 D103 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D104 -3.14079 0.00000 0.00000 0.00000 0.00000 -3.14079 D105 -0.00847 0.00000 0.00000 0.00000 0.00000 -0.00847 D106 3.13093 0.00000 0.00000 0.00000 0.00000 3.13093 D107 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14080 0.00000 0.00000 0.00000 0.00000 3.14080 D110 -0.00092 0.00000 0.00000 0.00000 0.00000 -0.00092 D111 -0.00152 0.00000 0.00000 0.00000 0.00000 -0.00152 D112 3.13994 0.00000 0.00000 0.00000 0.00000 3.13994 D113 -3.14087 0.00000 0.00000 0.00000 0.00000 -3.14087 D114 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D115 0.00086 0.00000 0.00000 0.00000 0.00000 0.00086 D116 -3.14084 0.00000 0.00000 0.00000 0.00000 -3.14084 D117 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D118 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D119 -3.14145 0.00000 0.00000 0.00000 0.00000 -3.14145 D120 0.00069 0.00000 0.00000 0.00000 0.00000 0.00069 D121 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D122 -0.00090 0.00000 0.00000 0.00000 0.00000 -0.00090 D123 -0.00359 0.00000 0.00000 0.00000 0.00000 -0.00359 D124 3.14016 0.00000 0.00000 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.077111D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-JACEK-WORKSTATION\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \14-Dec-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP /6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.9770902368,7.9821799093,6.7 097587475\F,-1.9901122813,10.8246076933,2.7854295252\F,2.388416247,9.3 364282949,-0.0833915561\O,1.1046978944,8.427042283,4.4707550095\N,1.12 08322828,11.247547203,5.0753131602\N,2.1656224938,10.9733479738,5.9047 48601\N,2.660511173,12.7323131095,4.557303843\N,-0.4905329141,7.369509 3339,6.5054426906\N,3.7568095658,4.16162955,12.0076974733\C,3.05670904 05,11.8886597818,5.5527322931\C,1.438729417,12.2954443068,4.2845369287 \C,-0.0950486296,10.4497862725,5.1098877448\C,-0.0416069779,9.19978686 37,4.1733115347\C,-1.3464219083,8.3397699619,4.3806530242\C,-1.3718505 069,7.1071311798,3.4528114328\C,-1.4712083387,7.8906390308,5.817868343 4\C,-2.1903082566,7.2709627348,8.0722011324\C,-0.8702219767,7.01731027 53,7.7914884491\C,2.973715995,4.6468624366,11.2957032195\C,0.117822966 ,6.4144500034,8.7036625334\C,-0.1280335267,6.321258895,10.085747141\C, 0.8010332524,5.74098307,10.9377670821\C,2.0103341273,5.2433285533,10.4 203025862\C,2.2710742069,5.3369154203,9.0426425156\C,1.3322426117,5.91 66119405,8.1990462471\C,0.0807502452,9.6466150628,2.7130985725\C,1.194 2436676,9.2821731338,1.9475032788\C,1.2986141345,9.7056480789,0.628663 9601\C,0.330745909,10.4903587158,0.0154336295\C,-0.7846756527,10.86152 32075,0.7655446024\C,-0.8864258095,10.4381144418,2.0835375516\H,4.0224 984788,11.9538740833,6.0353159947\H,0.76107232,12.702901389,3.54815073 19\H,0.928475847,7.9825545564,5.3245515294\H,-2.2044649927,8.973595029 3,4.1452242604\H,-2.7408750998,7.0666343932,8.9783400766\H,-1.04570177 44,6.7188994615,10.5049003518\H,0.600986733,5.6775360915,12.001524958\ H,3.2026685119,4.9535807507,8.6412320531\H,1.5321116539,5.98022922,7.1 362436353\H,1.9708275158,8.6702243681,2.3862565425\H,0.4480779552,10.8 002029393,-1.0164397564\H,-1.5737823133,11.4725135347,0.3424423659\H,- 0.9351335173,11.0900290068,4.8392413075\H,-0.2231921945,10.1261115766, 6.1429284345\H,-0.4929152945,6.4822745448,3.6257803195\H,-2.2672770341 ,6.5098404257,3.642790199\H,-1.3821080087,7.4130699113,2.4042736988\\V ersion=ES64L-G09RevD.01\HF=-1795.4440615\RMSD=2.327e-09\RMSF=1.279e-06 \ZeroPoint=0.3577496\Thermal=0.3843451\Dipole=-4.4408018,0.2871757,-1. 197197\DipoleDeriv=-0.3491057,0.0405674,0.2267891,0.2469807,0.0329552, 0.1279953,-0.2010853,0.2269598,-0.2586497,-0.9959217,0.2825278,0.51136 26,0.3064838,-0.3151301,-0.0993067,0.4441765,-0.0911348,-0.6563566,-1. 0560651,0.2861777,0.6709714,0.3129569,-0.2718667,-0.1991317,0.5616434, -0.14567,-0.6769873,-0.8901869,0.1097931,-0.0086165,0.0112361,-1.01192 5,0.2491409,-0.0731354,0.1741028,-0.9088985,-0.5618358,-0.3890342,0.06 72775,-0.3045487,-0.3531146,-0.0782484,-0.0004889,-0.0886039,-0.074748 5,-0.059696,0.1809577,0.0015596,-0.0722976,-0.4731043,0.1629176,0.1818 157,0.3343247,-0.4024094,-0.8269129,-0.2910037,-0.1154114,-0.1390239,- 0.5941122,0.0984506,-0.1185509,0.0363559,-0.512227,-1.1173083,0.124046 7,0.0633324,0.2494898,-0.5024958,0.2692933,-0.1109647,0.2003715,-0.644 9277,-0.6963257,0.1763414,-0.2780124,0.1747326,-0.5325092,0.1669132,-0 .27608,0.1676053,-0.6403804,0.3481092,-0.0399512,0.1687895,-0.0646283, 0.1889773,-0.2371577,0.2349956,-0.1549601,0.3526607,0.5080812,0.304616 7,0.0392285,0.4137204,0.5301626,-0.0452081,-0.1282339,-0.2115754,0.157 6982,0.5284362,0.28896,0.0011151,0.2639202,0.3248944,0.1428498,-0.0022 117,-0.0143928,0.0930178,0.5750645,-0.1153179,0.0292482,-0.0266398,0.8 424895,-0.238685,0.1514744,-0.0727671,0.6234841,0.000912,0.0659476,0.0 536755,-0.0787869,0.0702415,-0.1704345,-0.0127852,-0.0302236,-0.041366 4,0.0467323,-0.1141564,0.031229,-0.0247064,0.0079486,0.1988919,0.04409 59,0.0564785,-0.0141608,0.9060278,-0.0155869,-0.5528972,-0.1731,-0.029 5597,0.0211118,-0.3737166,-0.1520476,0.6184653,0.1737371,-0.1766489,0. 1283246,-0.2654121,-0.1381609,-0.1260971,0.3568715,-0.1144636,-0.15388 64,-0.0812051,0.0305646,0.0291414,-0.0742788,0.1713017,-0.1025877,0.17 99661,-0.1601121,0.2905539,0.6448836,-0.2886472,0.5108114,-0.2887548,0 .3972992,-0.2933747,0.5080167,-0.2946672,0.5295694,0.5125115,-0.277938 2,0.3960535,-0.2010899,0.2095233,-0.1801814,0.3431653,-0.2013395,0.411 2851,-0.0433891,-0.0162443,-0.2228106,-0.0103312,-0.1598886,0.1511712, -0.2656389,0.1795895,-0.4272994,0.1377346,-0.1457622,0.2247065,-0.0937 042,-0.0185498,-0.1313308,-0.0360655,-0.0177111,0.155825,-0.2384253,0. 1839992,-0.3265983,0.1795188,-0.0853628,0.1874678,-0.3498389,0.198222, -0.1797607,0.172726,-0.1169851,-0.0416475,-0.1729397,-0.0025881,-0.028 0022,0.2317992,-0.149665,0.1639155,-0.4833193,0.1962386,-0.2129789,0.1 760448,-0.2292121,0.0581633,-0.1405685,0.0372196,0.0391713,-0.0824742, -0.1038825,0.1945687,-0.0023867,-0.1183696,-0.1297726,-0.1413987,-0.00 26167,0.0929986,-0.1362123,0.0187453,-0.1354275,-0.1113861,-0.1369727, 0.0906475,0.2194728,-0.1379526,-0.1608337,1.1436428,-0.2968928,-0.7422 462,-0.3151408,0.2743667,0.2480819,-0.6527698,0.2170991,0.641272,-0.12 52538,-0.0843431,0.1906076,0.0239626,-0.1126134,-0.1516303,-0.1113678, 0.0209037,-0.0419881,-0.0443892,-0.0128545,-0.1243069,-0.1126594,-0.08 86798,0.0125386,0.1562501,-0.1364212,0.0046522,0.9593628,-0.3027575,-0 .5258732,-0.306987,0.1981387,0.1550705,-0.4957132,0.1505903,0.4494646, -0.0092434,-0.0195005,-0.076514,-0.0147235,0.115196,0.0175402,-0.07358 34,0.0235436,0.0817459,0.0495254,0.0149911,-0.0573855,0.0014545,0.1571 59,0.0548701,-0.0597774,0.0399504,0.1068684,0.5199848,0.1466852,-0.208 7826,0.1464833,0.5202013,-0.2403224,-0.1447638,-0.1647736,0.6102224,-0 .0279766,0.0638436,-0.0182415,0.076227,0.0184447,-0.0319947,0.0137602, -0.0396805,0.0588531,0.1670288,0.0135343,-0.0119877,-0.003174,0.187581 6,0.058921,0.0174438,0.0641256,0.023633,-0.0367623,0.0743994,0.0607449 ,0.0826582,0.097754,-0.0199696,0.0434273,-0.0195465,0.1044644,0.104354 9,0.0160922,0.0152119,0.0167233,0.1288005,0.0204263,0.0156564,0.025248 4,-0.0651071,-0.0238167,0.0727316,0.0383517,0.0754945,0.1042886,-0.005 6562,0.0416975,-0.0112267,0.0845382,0.1358416,-0.0119452,0.0455151,-0. 0111153,0.1515724,-0.0081669,0.0286641,0.0080958,-0.0343533,0.0810201, 0.0529596,-0.0223276,0.0543901,0.1235321,0.0008413,-0.0255641,-0.00046 43,0.1942412,0.1170561,0.0121066,0.0371579,0.0124925,0.1364235,0.04609 27,0.0337595,0.0468725,-0.0234662,0.0364282,0.0820548,-0.0299311,0.077 6681,0.1005426,0.0419708,-0.0198145,0.0363999,0.0904349,-0.0314901,-0. 0241523,0.0022046,0.0234216,-0.0424114,0.0395534,-0.0503144,0.0386548, 0.1568736,0.0490365,-0.0313444,-0.0502551,-0.0392686,0.0849602,-0.0653 743,0.0570796,0.0594786,-0.1259759,-0.0277632,0.1286533,-0.0118425,0.0 697738,0.0204199,-0.0165926,-0.0486648,0.0194516,0.0548302,-0.0759068, -0.1185825,0.029577,-0.1173945,-0.0515984,0.0153231,0.0466994,-0.00394 91,0.0814639,0.1027475,0.0259963,0.0065388,0.0286444,0.0730501,-0.0370 184,0.0011656,0.0543209,-0.2284197\Polar=416.635409,-76.9388442,260.52 27457,46.1926949,-98.3603478,437.5528604\PG=C01 [X(C22H17F2N5O1S1)]\NI mag=0\\0.27951314,-0.07162659,0.08653310,0.01610738,-0.07308347,0.2318 1883,0.00012295,0.00007154,-0.00020511,0.26309857,-0.00004640,-0.00001 970,0.00007064,-0.08873737,0.06569725,-0.00004578,-0.00006617,0.000122 64,-0.13458066,0.03070738,0.15443933,-0.00010799,-0.00002102,0.0001119 1,-0.00591305,0.00149551,0.00379445,0.27583192,0.00003646,0.00000149,- 0.00003477,0.00155565,-0.00120092,-0.00160809,-0.09156653,0.06214783,0 .00009573,0.00001958,-0.00010235,0.00369225,-0.00153525,-0.00247844,-0 .14933258,0.03726443,0.15667955,-0.00022963,0.00013309,0.00016735,0.00 031998,0.00020221,-0.00052068,0.00029614,-0.00005688,-0.00026920,0.293 91217,-0.00070564,-0.00010143,0.00002489,0.00053399,0.00010709,-0.0000 1936,-0.00087012,0.00029364,0.00064208,-0.07789791,0.24983993,0.001383 71,-0.00040933,-0.00060554,-0.00092957,0.00031330,0.00106029,0.0014444 9,-0.00050179,-0.00088352,-0.06020126,-0.21976997,0.47003705,-0.000048 30,-0.00001253,0.00000152,0.00016482,0.00000066,-0.00058074,0.00004388 ,0.00000506,-0.00005687,0.00000671,0.00161903,-0.00027955,0.65222319,- 0.00006802,-0.00000678,0.00002577,-0.00007270,0.00021304,0.00079382,0. 00025424,-0.00004756,-0.00022857,-0.00081874,0.00396136,0.00177388,0.2 2103080,0.52420777,-0.00011948,-0.00003239,0.00019824,-0.00001356,0.00 001304,-0.00055793,0.00000155,0.00000330,-0.00002215,-0.00098985,0.000 09693,-0.00016432,0.08730076,-0.21920853,0.39593216,0.00005977,0.00002 246,-0.00000880,0.00015215,-0.00010735,-0.00025605,-0.00010917,0.00001 863,0.00010487,-0.00005359,0.00063769,-0.00039463,-0.16706967,0.035917 74,-0.09080921,0.44508511,-0.00006546,0.00001239,0.00002628,-0.0001102 1,0.00001642,-0.00027953,0.00011555,-0.00002936,-0.00009511,-0.0019325 7,-0.00279906,-0.00235909,-0.00277116,-0.10041779,0.02860336,0.1487069 5,0.40388239,0.00002927,-0.00000401,-0.00001834,0.00007986,0.00004746, 0.00036237,-0.00011060,0.00002175,0.00010200,-0.00067385,-0.00011218,- 0.00093806,-0.05296611,0.04959901,-0.14355583,0.05309210,-0.19311598,0 .31104889,-0.00010457,-0.00000741,0.00003594,-0.00017654,-0.00001718,- 0.00040080,0.00035646,-0.00009345,-0.00027709,0.00092967,-0.00109930,0 .00017914,-0.06002930,-0.08642552,0.03611264,0.01734730,0.01213481,-0. 02008388,0.50937571,-0.00003202,0.00000614,-0.00000990,-0.00014476,0.0 0001312,-0.00010771,0.00012140,-0.00003421,-0.00010818,-0.00026104,-0. 00069149,-0.00030670,-0.02760547,-0.03282415,0.03376480,-0.05115274,-0 .04364376,0.04297714,0.12927352,0.35648033,-0.00002161,-0.00001838,-0. 00000845,0.00002968,0.00002971,-0.00001689,0.00011051,-0.00003938,-0.0 0008930,0.00122451,0.00041432,0.00088544,-0.02006851,0.00226595,0.0097 1457,0.03853675,0.07706569,-0.01786916,0.10606435,-0.16151391,0.310008 95,-0.07968602,0.01786192,0.02672554,0.00011692,-0.00001771,0.00003317 ,-0.00013356,0.00003289,0.00010954,-0.00084991,-0.00558529,0.00939396, 0.00005393,-0.00001736,0.00034876,0.00010808,-0.00016935,0.00010667,-0 .00022754,-0.00016801,-0.00000812,0.49342726,0.03924840,0.00977028,0.0 0208101,0.00000626,-0.00017782,0.00017094,-0.00017958,0.00005877,0.000 14361,-0.00465768,-0.00104517,0.00690680,-0.00011926,-0.00006701,0.000 09482,0.00011591,-0.00018648,0.00010658,-0.00024273,-0.00014795,-0.000 03106,-0.13092069,0.19360299,-0.03533778,0.01813813,-0.00388858,0.0001 8966,0.00045700,-0.00042263,0.00022900,-0.00007838,-0.00017941,0.00696 372,0.00848291,-0.00986749,0.00014070,-0.00000348,0.00063276,-0.000094 44,0.00011632,-0.00004936,0.00011058,-0.00003863,-0.00000192,0.0638882 1,-0.16852462,0.50926620,-0.00004509,0.00034211,-0.00063887,-0.0000016 0,0.00001697,-0.00001380,0.00002206,-0.00000615,-0.00001806,0.00008176 ,0.00007305,-0.00009347,0.00001672,0.00002642,-0.00000453,-0.00001202, 0.00001159,-0.00001242,0.00002878,0.00001282,0.00000438,-0.00011431,0. 00017767,0.00011552,0.56872305,0.00000864,-0.00018962,0.00039472,0.000 00148,-0.00001062,0.00000861,-0.00001380,0.00000393,0.00001152,-0.0000 5023,-0.00004379,0.00005862,-0.00001006,-0.00001621,0.00000301,0.00000 761,-0.00000747,0.00000830,-0.00001670,-0.00000828,-0.00000169,0.00005 066,-0.00011878,-0.00009929,-0.33979860,0.23156234,-0.00000498,0.00029 998,-0.00057937,-0.00000247,0.00001578,-0.00001201,0.00001912,-0.00000 521,-0.00001605,0.00007239,0.00006420,-0.00008176,0.00001482,0.0000239 7,-0.00000409,-0.00001125,0.00001098,-0.00001107,0.00002505,0.00001195 ,0.00000362,-0.00007535,0.00012801,0.00013681,0.50053657,-0.30966002,0 .47276012,-0.00001996,-0.00000925,0.00000140,-0.00000321,0.00002272,-0 .00013987,0.00009931,-0.00002482,-0.00007698,0.00150926,-0.00001404,0. 00067861,-0.10898333,-0.02664777,-0.04188578,-0.22622312,-0.12717297,0 .03420895,-0.11575566,0.02284110,-0.04171761,-0.00002024,-0.00002376,0 .00003678,0.00000351,-0.00000292,0.00000376,0.80703491,-0.00004599,-0. 00001221,0.00001303,-0.00006782,-0.00002819,-0.00016486,0.00008533,-0. 00001973,-0.00007962,0.00116196,-0.00023748,0.00037492,-0.05897538,-0. 01468120,-0.00503093,-0.14927410,-0.22947374,0.05657757,0.02754245,-0. 16464923,0.09311970,-0.00007490,-0.00008882,0.00005028,0.00001027,-0.0 0000549,0.00000871,0.15445197,0.43469016,0.00003761,0.00001132,-0.0000 0496,0.00008254,-0.00003177,-0.00005579,-0.00008200,0.00001955,0.00007 324,-0.00076422,-0.00012007,-0.00038520,-0.01411027,0.00970518,-0.0054 9045,0.05583894,0.06947026,-0.11188166,-0.04630922,0.09072932,-0.18859 959,0.00004585,0.00005652,-0.00001558,-0.00000842,0.00000398,-0.000006 83,0.22054944,-0.17283832,0.43836277,0.00006833,0.00001887,-0.00005416 ,0.00010572,0.00008682,0.00030121,-0.00033989,0.00009066,0.00022476,-0 .00028788,0.00021896,-0.00038718,-0.10807819,-0.03906962,0.01002705,-0 .02827481,-0.01305603,-0.01287025,-0.33868756,-0.08759260,-0.06364115, -0.00000048,0.00006010,-0.00018564,-0.00000967,0.00000578,-0.00000854, -0.05738757,0.05252567,-0.08652389,0.70809888,0.00012221,0.00001907,-0 .00002532,0.00061682,0.00002192,0.00024756,-0.00040570,0.00010052,0.00 035193,-0.00058262,0.00131268,-0.00049504,-0.04181359,-0.22238819,0.11 885724,0.02688048,-0.03239282,0.06227423,-0.09369892,-0.12438350,-0.00 926158,0.00027711,0.00034806,-0.00011943,-0.00002891,0.00001743,-0.000 02585,0.00211259,0.02147359,-0.00707882,0.04481535,0.45803719,-0.00005 420,0.00000483,0.00002199,-0.00019406,0.00018301,-0.00017281,0.0001336 0,-0.00001056,-0.00012593,0.00020420,-0.00048938,0.00005354,0.01306555 ,0.12219281,-0.16640146,-0.04995476,0.03858153,-0.04627001,-0.05781501 ,-0.00581635,-0.10400369,-0.00017490,-0.00016254,0.00006268,0.00001827 ,-0.00001105,0.00001617,-0.03980497,0.02031076,-0.02925260,0.26776226, -0.26247545,0.52937833,0.00000572,-0.00016075,-0.00028298,-0.00031160, 0.00073360,0.00118423,-0.00036176,0.00009781,0.00031960,-0.01720270,0. 03751466,0.01383005,-0.17351025,-0.05844689,-0.01183014,-0.03143184,-0 .01180362,0.00097586,0.00963820,0.00239891,0.00034235,0.00049528,0.000 82645,-0.00057664,-0.00001911,0.00001112,-0.00001639,-0.00188046,0.004 02064,-0.00572739,-0.00734964,-0.01000118,0.00994825,0.55161892,0.0001 8660,0.00013803,-0.00020640,0.00096085,-0.00034931,-0.00265071,-0.0007 1826,0.00014471,0.00072818,0.01904866,-0.02905378,-0.00896989,-0.06086 547,-0.12082529,0.02453584,0.00697827,0.00639859,-0.01081070,-0.001148 30,0.00063157,0.00413191,-0.00080790,-0.00056082,0.00007214,-0.0000277 0,0.00001701,-0.00002499,0.00266685,0.00119531,0.00534234,-0.01849093, -0.01101550,-0.00403805,-0.05830999,0.48465452,0.00016236,0.00022691,- 0.00019556,-0.00203091,-0.00062294,-0.00181134,0.00034872,0.00000948,- 0.00037792,-0.00179429,0.00635830,0.00786468,-0.00055225,0.03010386,-0 .08657563,-0.01339779,-0.01756154,0.00223575,-0.00052898,0.00831898,0. 00045813,-0.00038362,-0.00093712,-0.00054329,0.00000422,-0.00000284,0. 00000360,-0.00686819,0.00115458,-0.00198031,0.02063983,0.00090497,0.00 256514,0.02767457,-0.09794791,0.57752909,0.00145861,-0.00068189,-0.001 38735,-0.00015280,-0.00268762,0.00091782,-0.00074112,-0.00025166,0.001 75611,-0.17004079,0.07117745,-0.02166781,-0.00564879,-0.02986542,-0.01 738813,0.00273408,-0.00072564,0.00003238,-0.00407518,0.00038363,-0.001 50825,-0.00505180,0.00018800,0.00170020,-0.00006840,0.00004344,-0.0000 6365,-0.00260009,-0.00258333,0.00227807,0.00176908,0.00181790,-0.00286 330,-0.06943279,0.00380159,0.00457367,0.45006068,0.00034945,-0.0004465 4,-0.00069678,-0.00353476,-0.00161478,-0.00145149,0.00124685,-0.000123 50,-0.00160233,0.05329811,-0.10999375,0.02922460,-0.01466179,-0.023273 80,-0.00792780,0.00130359,-0.00016459,-0.00051042,0.00117078,0.0011449 1,0.00103547,0.00108737,0.00255191,-0.00434961,-0.00006792,0.00004138, -0.00006006,0.00100635,0.00049700,-0.00045326,-0.00003191,-0.00145730, -0.00160125,-0.00169116,-0.09969189,-0.03260254,-0.03164436,0.44004298 ,-0.00018088,0.00181003,-0.00272042,0.00374646,-0.00287054,-0.00203764 ,-0.00206818,0.00063027,0.00153137,0.00561184,0.01524313,-0.09367893,- 0.00783192,-0.00138277,0.00389109,-0.00042553,0.00015285,-0.00067057,0 .00238211,0.00023475,-0.00033354,-0.00042897,-0.00196462,0.00319457,-0 .00001247,0.00000846,-0.00001263,0.00052059,0.00106234,-0.00030871,0.0 0038834,-0.00027745,0.00064009,0.00006329,-0.02380807,-0.10894697,-0.0 0047228,-0.03030097,0.49119598,-0.00199683,-0.00632639,0.01970357,-0.0 0167558,-0.00166807,0.00257910,0.00028940,-0.00002503,-0.00028966,-0.0 4623835,-0.00256872,-0.00308770,0.00130718,0.00246134,0.00105765,-0.00 057280,0.00011941,-0.00026705,0.00084783,0.00017430,0.00023614,0.00514 242,0.00654849,-0.02948873,-0.00000060,-0.00000350,0.00000018,0.000326 62,0.00044036,-0.00037621,-0.00039345,-0.00064550,0.00048919,-0.001054 43,-0.00890594,-0.00269530,-0.09330857,-0.01675518,0.00119166,0.517686 25,0.00096494,-0.00004814,-0.00138610,0.00042801,-0.00093045,0.0007318 1,0.00015463,0.00001740,-0.00010212,0.02344851,0.00826312,-0.00105204, -0.00030145,-0.00430975,-0.00264468,0.00066791,-0.00044335,0.00016194, -0.00110673,-0.00006013,-0.00021086,-0.00142867,-0.01042356,0.01555614 ,-0.00007744,0.00004273,-0.00007116,-0.00043769,-0.00054831,0.00041865 ,0.00044112,0.00074444,-0.00089788,-0.02208275,-0.01643033,0.00145256, -0.02429328,-0.09255502,0.00475360,-0.10078199,0.48179300,0.00358874,0 .00112576,-0.00867185,-0.00021691,0.00263705,-0.00021884,0.00049737,-0 .00011147,-0.00060886,-0.00944510,-0.00242266,0.00298022,-0.00068676,- 0.00419461,-0.00242129,0.00073844,-0.00020135,0.00034105,-0.00127842,- 0.00008806,-0.00020174,-0.00847580,0.00862920,-0.01923839,0.00005429,- 0.00003582,0.00004929,-0.00050281,-0.00071399,0.00047273,0.00046485,0. 00076596,-0.00096653,-0.01355714,-0.01002059,0.00378816,0.00387539,0.0 0559619,-0.07568933,0.03336512,-0.03379323,0.46481952,-0.00035783,0.00 008569,0.00093121,0.00053197,0.00010856,-0.00060599,-0.00016544,0.0000 3273,0.00015310,0.00171973,-0.00012219,-0.00035861,-0.00047956,-0.0022 8027,-0.00094974,0.00051669,-0.00017666,0.00021281,-0.00079312,-0.0001 1754,-0.00015768,0.00008400,0.00094063,-0.00064424,0.00002301,-0.00001 356,0.00002119,-0.00026054,-0.00040580,0.00030111,0.00035617,0.0005935 8,-0.00060193,-0.00437752,-0.00078505,0.00203074,-0.00161574,-0.025794 26,-0.01663224,-0.07662889,0.00409831,0.00087288,0.58626960,-0.0017416 4,0.00004461,0.00104862,0.00009739,0.00018956,0.00017761,-0.00002252,0 .00000480,0.00000459,0.00195486,-0.00126893,-0.00029036,-0.00015666,-0 .00059588,-0.00058555,0.00018890,-0.00013117,0.00007817,-0.00023748,-0 .00002147,-0.00006139,0.00208652,-0.00069199,0.00206532,0.00009462,-0. 00005993,0.00008635,-0.00011928,-0.00012953,0.00008191,0.00016098,0.00 021236,-0.00023772,-0.00215375,-0.00003516,0.00127829,-0.00761451,-0.0 2016303,-0.01020819,0.00312210,-0.13508842,-0.03954251,-0.00098470,0.4 9674120,-0.00016775,-0.00081641,-0.00052111,0.00027479,0.00029623,-0.0 0042055,0.00002171,-0.00001154,-0.00002780,0.00121789,-0.00061176,0.00 085234,0.00050585,0.00102732,0.00065512,-0.00023215,0.00016064,-0.0001 7059,0.00049779,0.00009816,0.00009206,0.00114464,-0.00250670,0.0020074 7,-0.00005070,0.00003088,-0.00004671,0.00017050,0.00023773,-0.00015819 ,-0.00021521,-0.00039432,0.00032907,0.00155896,0.00047142,-0.00061835, -0.00511356,0.00059686,0.00414584,0.00061166,-0.04755810,-0.10535773,- 0.00217914,-0.06701607,0.53906815,-0.09039007,-0.00434684,0.05196146,0 .00078844,0.00075151,-0.00136159,0.00015560,-0.00006198,-0.00008652,0. 00379475,0.00297671,-0.00421633,0.00018970,0.00058235,-0.00009163,-0.0 0024210,0.00026870,-0.00024087,0.00056092,0.00027641,0.00004399,-0.279 60869,0.10783784,-0.12883248,-0.00051730,0.00034932,-0.00048634,0.0000 8126,0.00021368,-0.00015202,-0.00010216,-0.00057064,0.00039829,-0.0007 4321,-0.00037955,0.00078020,-0.00325925,-0.01175703,0.02915439,-0.0839 5671,0.00236689,0.01452813,0.00031889,0.00147386,-0.00068145,0.4763931 8,0.00048956,-0.03878075,-0.00441903,-0.00018585,-0.00037002,0.0002850 4,-0.00014844,0.00004423,0.00015082,0.00193433,-0.00175880,0.00143679, 0.00032966,0.00015981,0.00060547,-0.00001802,0.00007076,-0.00006053,0. 00005933,-0.00004103,0.00000077,0.10896837,-0.12033077,0.08117218,0.00 016621,-0.00009935,0.00016895,0.00002876,0.00003497,-0.00002996,-0.000 10085,-0.00007148,0.00002698,-0.00183695,-0.00269602,0.00105398,-0.006 05089,-0.00768176,0.01699746,0.00333086,-0.07362687,0.03769987,0.00054 431,0.01003403,-0.02167359,-0.11486034,0.24953047,0.03393900,0.0015026 1,-0.06885328,-0.00016995,-0.00086538,0.00070010,-0.00050857,0.0001543 9,0.00042922,-0.00474700,0.00316927,-0.00448250,-0.00054481,-0.0014300 2,-0.00057889,0.00033654,-0.00018415,0.00026217,-0.00067779,-0.0001111 8,-0.00010843,-0.13067601,0.08421365,-0.19378824,-0.00007134,0.0000601 5,-0.00009723,-0.00022027,-0.00031762,0.00019573,0.00032150,0.00057349 ,-0.00049508,-0.00088485,0.00079640,0.00173334,0.01810359,0.00805785,- 0.00857707,0.01245154,0.04050889,-0.17833329,0.00040089,-0.00635289,-0 .03330138,0.08247106,-0.18067667,0.60066255,-0.06980351,0.03197862,-0. 06005387,0.00001542,-0.00003221,-0.00000292,-0.00002262,0.00000774,0.0 0001783,-0.00005364,-0.00088178,0.00123211,0.00002392,0.00005496,-0.00 010792,-0.00001549,-0.00001423,0.00000295,0.00001742,0.00001314,0.0000 2182,-0.02630086,-0.01716011,0.07256640,0.00064665,-0.00039510,0.00057 164,0.00001273,0.00001320,-0.00001769,0.00001009,-0.00001781,0.0000042 5,0.00027417,-0.00010638,0.00008308,-0.00106626,0.00106268,0.00043182, -0.00480951,-0.00108764,0.00168530,-0.00000251,0.00062487,-0.00089160, -0.01417997,0.00717170,0.00281114,0.62823491,0.02388602,-0.05703120,0. 05190568,0.00000019,-0.00006295,0.00004801,-0.00005893,0.00001607,0.00 005086,-0.00022218,-0.00033518,0.00011789,-0.00005396,-0.00009394,-0.0 0002905,0.00003469,-0.00001950,0.00003359,-0.00006989,-0.00002029,-0.0 0001391,0.00219871,0.01191875,-0.00337535,-0.00028435,0.00013534,-0.00 025106,-0.00001992,-0.00003067,0.00002149,0.00003329,0.00006086,-0.000 04615,0.00000625,0.00014539,0.00008025,0.00050240,-0.00010541,0.000188 05,0.00101830,0.00222290,-0.00004338,-0.00042297,-0.00090477,0.0009456 1,-0.00376496,0.00298875,0.01769389,-0.06942566,0.15496789,-0.03760614 ,0.04589617,-0.12996239,-0.00010748,0.00021895,-0.00008776,0.00024130, -0.00006699,-0.00020526,0.00133149,0.00110292,-0.00121390,0.00015619,0 .00034406,-0.00004772,-0.00016756,0.00012103,-0.00012417,0.00032138,0. 00013175,0.00006689,0.02199526,0.01065760,-0.03491954,-0.00001239,0.00 003296,-0.00001859,0.00008017,0.00013896,-0.00009853,-0.00010537,-0.00 033850,0.00021088,-0.00005829,-0.00032681,-0.00005397,-0.00112706,-0.0 0081457,-0.00085631,0.00301480,-0.00177284,0.00101975,0.00005816,0.002 04777,-0.00121031,0.02883540,0.01157084,-0.04105470,-0.19618164,-0.130 64495,0.57442507,-0.04533696,0.02975097,-0.04119397,0.00013248,-0.0000 3333,-0.00006223,-0.00012572,0.00003108,0.00010809,-0.00141061,-0.0020 6933,0.00266689,-0.00007923,-0.00014335,0.00002226,0.00009441,-0.00006 303,0.00006748,-0.00017132,-0.00006562,-0.00003400,-0.10889201,-0.0064 7638,0.05348380,-0.00095168,0.00071211,-0.00088883,-0.00003833,-0.0000 7463,0.00005447,0.00006406,0.00017311,-0.00010918,0.00006128,0.0002580 9,0.00009099,-0.00079835,0.00043497,0.00017648,-0.00297180,0.00518516, -0.00228577,-0.00020470,-0.00094969,0.00152502,0.00503572,0.00280830,- 0.01254718,-0.35608918,0.05264898,0.06790697,0.68668280,0.01071296,-0. 00182161,0.01772456,0.00000084,0.00002601,-0.00002808,0.00003644,-0.00 001254,-0.00003134,0.00053592,0.00103214,-0.00099452,-0.00001207,0.000 00453,-0.00009710,-0.00001304,0.00003429,-0.00002669,0.00004411,0.0000 4102,-0.00000599,-0.00541080,-0.08076019,0.03652156,0.00031430,0.00004 433,0.00022947,-0.00000356,0.00000824,-0.00000396,0.00000917,-0.000056 54,0.00003872,-0.00008007,0.00004804,0.00012335,0.00036619,-0.00034634 ,-0.00008510,0.00282172,0.00506410,0.00040955,-0.00000793,-0.00012524, 0.00111764,0.01951620,-0.01050891,0.03135605,0.06268244,-0.07539814,-0 .00332786,-0.14949367,0.24913735,0.01160124,0.00327693,-0.01021135,0.0 0006824,0.00007912,-0.00007089,0.00000461,0.00000082,-0.00000723,-0.00 012649,-0.00253120,0.00401788,0.00004084,0.00007840,0.00001025,0.00000 630,-0.00006238,0.00001334,-0.00003244,-0.00004547,0.00002136,0.047406 76,0.03774035,-0.21414624,-0.00008360,0.00012619,-0.00011066,0.0000270 2,0.00000471,-0.00000403,-0.00000397,0.00006631,-0.00002623,0.00047063 ,-0.00034453,-0.00041148,-0.00221641,0.00154626,-0.00176165,-0.0017150 6,0.00025761,0.00428442,0.00049834,0.00041712,-0.00084057,-0.05313391, 0.04270411,-0.06811718,0.04663522,0.00261355,-0.10320999,-0.00427041,- 0.13391060,0.55296985,0.00006937,-0.00055440,0.00100228,0.00000285,-0. 00002422,0.00001925,-0.00003062,0.00000852,0.00002526,-0.00011524,-0.0 0010216,0.00013012,-0.00002331,-0.00003750,0.00000670,0.00001725,-0.00 001634,0.00001732,-0.00004009,-0.00001811,-0.00000611,0.00013166,-0.00 021674,-0.00033216,-0.56863674,0.32799020,-0.48280419,-0.00000558,-0.0 0001443,0.00001151,0.00001344,0.00004070,-0.00002569,0.00002626,0.0000 3900,-0.00000609,0.00009779,0.00009531,0.00001675,0.00000309,0.0001280 1,-0.00007426,-0.00003413,-0.00013561,0.00007581,0.00082870,-0.0002636 2,0.00008245,-0.00121585,0.00053329,-0.00000115,0.00175062,-0.00099800 ,0.00025357,0.76522263,0.00005573,0.00026049,-0.00060572,-0.00000246,0 .00001561,-0.00001214,0.00002001,-0.00000561,-0.00001664,0.00007561,0. 00006137,-0.00008292,0.00001495,0.00002435,-0.00000455,-0.00001130,0.0 0001073,-0.00001172,0.00002525,0.00001198,0.00000328,0.00002474,0.0001 4610,0.00034592,0.32797770,-0.24306864,0.29878926,0.00000408,0.0000087 2,-0.00000664,-0.00000859,-0.00002604,0.00001644,-0.00001621,-0.000026 32,0.00000406,-0.00006821,-0.00005751,-0.00001602,0.00001336,-0.000057 54,0.00005854,0.00001976,0.00008947,-0.00004579,-0.00066483,0.00015192 ,-0.00013260,0.00071265,-0.00017543,-0.00013387,-0.00169712,-0.0005578 2,-0.00050169,-0.41409161,0.34589907,-0.00010500,-0.00046039,0.0009004 6,0.00000234,-0.00002199,0.00001752,-0.00002730,0.00000760,0.00002259, -0.00010903,-0.00007845,0.00010493,-0.00002102,-0.00003437,0.00000652, 0.00001558,-0.00001438,0.00001562,-0.00003574,-0.00001620,-0.00000559, -0.00001181,-0.00005783,-0.00041265,-0.48280587,0.29877992,-0.47612246 ,-0.00000550,-0.00001294,0.00001016,0.00001200,0.00003642,-0.00002299, 0.00002140,0.00003637,-0.00000546,0.00010457,0.00007521,0.00002303,-0. 00000241,0.00012139,-0.00006865,-0.00003132,-0.00012732,0.00007281,0.0 0083623,-0.00031793,0.00022075,-0.00103502,0.00046656,0.00002978,0.001 63772,-0.00060318,0.00045496,0.58868548,-0.36979691,0.65704310,-0.0033 8487,0.00091020,0.00417562,0.00000269,-0.00009725,0.00007523,-0.000098 04,0.00002807,0.00008089,-0.00044132,-0.00022203,0.00029027,-0.0000693 3,-0.00014064,0.00002826,0.00006080,-0.00004449,0.00005259,-0.00013344 ,-0.00005247,-0.00002752,0.01065192,-0.00286123,-0.00357222,0.00174469 ,-0.00090225,0.00099988,-0.00002922,-0.00005731,0.00004229,0.00004218, 0.00013563,-0.00008749,0.00005160,0.00014131,-0.00000612,0.00055425,0. 00026537,0.00004013,0.00084013,0.00041510,0.00008000,-0.00007834,-0.00 062556,0.00034560,0.00331143,-0.00232065,0.00522131,-0.02867998,0.0170 8054,-0.01990256,-0.15690726,0.04971381,-0.05441371,-0.00381897,0.0014 9349,-0.00077118,0.56993510,0.00195482,0.00579560,-0.00040381,-0.00000 265,0.00003346,-0.00002670,0.00004023,-0.00001119,-0.00003355,0.000139 34,0.00009681,-0.00007712,0.00003177,0.00005242,-0.00000827,-0.0000233 1,0.00001613,-0.00001891,0.00005141,0.00001985,0.00001066,0.00468347,- 0.00633627,0.01242552,-0.00072868,0.00068283,-0.00056201,0.00001197,0. 00002196,-0.00001571,-0.00001786,-0.00005242,0.00003403,-0.00003581,-0 .00007508,-0.00000243,-0.00025828,-0.00000309,-0.00021827,0.00036999,0 .00068422,0.00024250,0.00012462,0.00008622,0.00007746,-0.00265890,0.00 327486,0.00013688,0.01172126,-0.00085902,0.00402331,0.04615351,-0.0898 5913,0.04064052,0.00116962,-0.00186572,0.00058465,-0.18183734,0.254122 35,0.00188549,-0.00007594,0.00506449,0.00001966,-0.00002339,0.00000657 ,-0.00004695,0.00001293,0.00003904,-0.00026626,-0.00008638,0.00016490, -0.00003900,-0.00006709,0.00002727,0.00003025,-0.00002192,0.00002620,- 0.00006718,-0.00002739,-0.00001472,-0.02443371,0.01736972,-0.03432687, 0.00085908,-0.00061141,0.00151609,-0.00001434,-0.00002887,0.00002200,0 .00002019,0.00006803,-0.00004312,0.00002601,0.00008719,-0.00002186,0.0 0021486,0.00003856,0.00019206,-0.00121256,0.00132323,-0.00022992,-0.00 007167,-0.00032506,0.00035862,0.00778190,-0.00073029,-0.00281620,-0.00 700755,0.00138668,0.00926054,-0.04276758,0.03718226,-0.14376363,-0.000 54684,0.00071993,-0.00386888,-0.04431003,-0.06286509,0.65627407,0.0002 0107,0.00050815,-0.00058930,-0.00000121,0.00003959,-0.00003102,0.00003 897,-0.00001104,-0.00003226,0.00019402,0.00013845,-0.00017884,0.000027 30,0.00005338,-0.00000830,-0.00002427,0.00001915,-0.00002071,0.0000518 7,0.00002117,0.00000983,-0.00356661,0.00235998,-0.00193665,-0.00079085 ,0.00002165,-0.00179916,0.00001130,0.00002171,-0.00001552,-0.00001699, -0.00005312,0.00003414,-0.00003023,-0.00005273,0.00000310,-0.00017131, -0.00014665,0.00002097,-0.00038707,-0.00005511,0.00005358,0.00004362,0 .00020401,-0.00011001,-0.00022558,0.00100393,-0.00148665,-0.00002527,0 .00027319,-0.00187677,0.00841460,0.00154075,-0.02374525,-0.00135405,0. 00343472,0.00534860,-0.12290361,0.01649220,0.06835158,0.63224860,-0.00 031629,-0.00051523,0.00056921,0.00000014,-0.00002566,0.00002093,-0.000 02578,0.00000729,0.00002148,-0.00011930,-0.00008047,0.00010819,-0.0000 1860,-0.00003434,0.00000636,0.00001521,-0.00001266,0.00001422,-0.00003 357,-0.00001454,-0.00000572,0.00239685,0.00088476,0.00137180,0.0002233 4,-0.00155118,0.00102403,-0.00000724,-0.00001336,0.00000968,0.00001074 ,0.00003441,-0.00002239,0.00001761,0.00003851,0.00000197,0.00012249,0. 00006658,0.00003755,0.00014683,-0.00018096,-0.00009185,-0.00003573,-0. 00010313,0.00000795,0.00072937,-0.00058484,0.00101140,-0.00155033,0.00 081765,0.00084010,0.00068304,0.00089877,0.01661030,0.00280506,0.006479 63,-0.00239452,0.02445061,-0.07662349,0.00155142,-0.24019728,0.2574878 7,0.00208828,0.00005161,-0.00101828,-0.00000585,0.00003870,-0.00002736 ,0.00004304,-0.00001203,-0.00003592,0.00017933,0.00005984,-0.00007180, 0.00003197,0.00006182,-0.00001247,-0.00002762,0.00001909,-0.00002190,0 .00005760,0.00002267,0.00001241,-0.00051496,-0.00114520,0.00434783,-0. 00238511,0.00116285,-0.00167870,0.00001348,0.00002453,-0.00001804,-0.0 0001885,-0.00005854,0.00003753,-0.00001528,-0.00006768,-0.00000415,-0. 00026290,-0.00006662,-0.00010609,0.00000770,-0.00024061,0.00014940,0.0 0005976,0.00025456,-0.00017085,-0.00246472,0.00173487,-0.00179250,0.00 419132,-0.00179553,-0.00088605,-0.01155037,0.00970698,-0.02775633,0.00 818306,-0.00343969,0.00526826,0.01868167,0.02723591,-0.29840015,-0.039 77551,-0.05879420,0.66029396,-0.00088513,-0.00028259,0.00050966,0.0000 0247,-0.00002065,0.00001534,-0.00002279,0.00000635,0.00001900,-0.00009 005,-0.00003635,0.00004312,-0.00001806,-0.00003302,0.00000722,0.000014 62,-0.00001103,0.00001236,-0.00003083,-0.00001286,-0.00000633,-0.00025 960,0.00053551,-0.00148055,0.00729012,-0.00362359,0.00607097,-0.000006 69,-0.00001253,0.00000956,0.00001013,0.00003159,-0.00001994,0.00000709 ,0.00003644,-0.00000087,0.00013804,0.00003598,0.00003261,0.00006045,0. 00015749,-0.00001314,-0.00003913,-0.00014898,0.00009727,0.00146600,-0. 00109636,0.00060198,-0.00156283,0.00054140,0.00124912,0.00574950,0.000 22663,0.00585026,-0.03584288,0.01880066,-0.01097269,0.03996761,-0.0076 8406,-0.05763651,-0.21895524,0.08621606,-0.06070496,0.56629720,0.00036 978,0.00027945,-0.00020642,-0.00000051,0.00000880,-0.00000712,0.000009 63,-0.00000270,-0.00000792,0.00004076,0.00002408,-0.00003184,0.0000084 5,0.00001517,-0.00000395,-0.00000673,0.00000513,-0.00000538,0.00001434 ,0.00000599,0.00000314,0.00010039,0.00055193,0.00054113,-0.00263022,0. 00319740,-0.00193086,0.00000305,0.00000593,-0.00000464,-0.00000444,-0. 00001472,0.00000927,-0.00000315,-0.00001499,0.00000171,-0.00005322,-0. 00002594,0.00001185,-0.00008563,-0.00022294,-0.00004368,0.00001526,0.0 0007745,-0.00007118,-0.00046786,0.00026539,-0.00036726,0.00063522,-0.0 0057107,-0.00022679,0.00017590,0.00552176,-0.00112077,0.02065043,-0.01 035760,0.00352302,-0.01511019,0.00679913,0.03432377,0.09572539,-0.1127 3873,0.05257614,-0.20407212,0.24205675,-0.00067966,-0.00017047,0.00052 299,0.00000148,-0.00000192,0.00000077,-0.00000475,0.00000131,0.0000039 0,-0.00001928,0.00003024,-0.00003054,-0.00000470,-0.00000759,0.0000036 6,0.00000284,-0.00000096,0.00000304,-0.00000662,-0.00000255,-0.0000018 4,-0.00177955,0.00104150,-0.00214346,-0.00045971,0.00122992,-0.0047385 5,-0.00000185,-0.00000291,0.00000218,0.00000211,0.00000652,-0.00000425 ,-0.00000232,0.00001186,-0.00000091,0.00005781,-0.00002615,0.00004936, -0.00016543,0.00013584,-0.00004330,-0.00001670,-0.00003250,0.00004619, 0.00131950,-0.00034017,0.00003045,-0.00020208,0.00029039,0.00050455,0. 00635810,-0.00115630,-0.00227116,-0.02277911,0.00896468,0.01171924,-0. 01612327,0.01458357,-0.03996035,-0.11958236,0.08078189,-0.21321295,-0. 03114592,-0.07816573,0.74314639,0.00060333,0.00063373,-0.00106981,-0.0 0000479,0.00003016,-0.00002224,0.00003630,-0.00001021,-0.00002998,0.00 014320,0.00009938,-0.00012477,0.00002701,0.00004843,-0.00001037,-0.000 02224,0.00001746,-0.00001948,0.00004882,0.00002008,0.00000954,0.000324 43,-0.00011190,0.00123267,-0.00224726,0.01250593,-0.02117659,0.0000098 0,0.00002003,-0.00001501,-0.00001588,-0.00004979,0.00003165,-0.0000243 0,-0.00005210,0.00000458,-0.00015829,-0.00009248,-0.00004283,0.0000171 9,-0.00022599,0.00009182,0.00005030,0.00019147,-0.00012188,-0.00161862 ,0.00070837,-0.00037029,0.00123267,-0.00070582,-0.00065267,-0.00395216 ,0.00088790,-0.00136929,-0.16796211,0.06490651,-0.07699269,-0.02051967 ,0.00181090,0.03325371,-0.04195867,0.03065985,-0.04074778,-0.24366680, 0.07234882,0.09655592,0.56265139,-0.00025344,-0.00030725,0.00077330,0. 00000258,-0.00001775,0.00001330,-0.00002153,0.00000604,0.00001772,-0.0 0008954,-0.00006262,0.00008487,-0.00001599,-0.00002857,0.00000637,0.00 001307,-0.00001039,0.00001151,-0.00002907,-0.00001196,-0.00000563,-0.0 0017766,-0.00008057,-0.00075013,0.01254317,0.00912721,0.01240443,-0.00 000577,-0.00001193,0.00000895,0.00000933,0.00002959,-0.00001890,0.0000 1634,0.00003087,-0.00000307,0.00008844,0.00005642,0.00002299,-0.000012 05,0.00012223,-0.00006079,-0.00002791,-0.00010712,0.00006650,0.0009227 4,-0.00037138,0.00021755,-0.00088426,0.00034611,0.00014398,0.00192260, -0.00123177,0.00069547,0.06486767,-0.09639284,0.05245436,0.00163061,-0 .00553967,-0.01139151,0.02335801,-0.00687337,0.01302504,0.07899893,-0. 09318099,-0.03254965,-0.20085966,0.24104228,-0.00049058,0.00064838,-0. 00141728,-0.00000327,0.00002369,-0.00001837,0.00003019,-0.00000857,-0. 00002468,0.00012765,0.00011568,-0.00015674,0.00002096,0.00003627,-0.00 000691,-0.00001691,0.00001497,-0.00001643,0.00003970,0.00001636,0.0000 0686,-0.00039101,0.00057504,0.00006740,-0.02125987,0.01245939,0.002385 54,0.00000666,0.00001603,-0.00001195,-0.00001291,-0.00004022,0.0000258 3,-0.00003122,-0.00003735,0.00000707,-0.00008432,-0.00010851,-0.000019 84,0.00004811,-0.00004554,0.00010677,0.00002534,0.00011568,-0.00005102 ,-0.00081415,-0.00011557,0.00014508,0.00217144,-0.00079236,0.00077945, -0.00210303,0.00086849,-0.00084522,-0.07686555,0.05228779,-0.15741946, 0.03295825,-0.01078411,-0.03659882,0.00100053,-0.00756226,0.05190141,0 .05094742,-0.01062703,-0.14981727,-0.02311239,-0.06955843,0.64610499,- 0.00003872,-0.00059314,0.00045814,0.00000281,-0.00000920,0.00000690,-0 .00001427,0.00000411,0.00001157,-0.00002568,-0.00008123,0.00008549,-0. 00000954,-0.00001463,0.00000219,0.00000717,-0.00000779,0.00000864,-0.0 0001769,-0.00000825,-0.00000174,0.00050033,-0.00088258,-0.00002483,-0. 00261376,0.00179452,0.00140461,-0.00000152,-0.00000606,0.00000481,0.00 000592,0.00001788,-0.00001132,0.00001771,0.00001524,-0.00000396,0.0000 0080,0.00005867,-0.00000457,-0.00003428,0.00000107,-0.00004093,-0.0000 1167,-0.00004462,0.00001326,0.00061513,0.00027134,-0.00020325,-0.00164 740,0.00096912,-0.00105872,0.00054796,0.00206891,0.00516464,0.00338403 ,0.00323463,-0.03014653,-0.04282322,0.02254850,0.00064002,-0.00692234, 0.00281508,-0.01523678,0.00845357,-0.00467518,0.03253631,-0.11693943,0 .01546399,0.07322248,0.63894178,-0.00028320,-0.00020505,-0.00089882,-0 .00000008,0.00000595,-0.00000515,0.00000804,-0.00000229,-0.00000636,0. 00002642,0.00002727,-0.00002854,0.00000589,0.00000932,-0.00000188,-0.0 0000414,0.00000335,-0.00000427,0.00001091,0.00000407,0.00000209,-0.000 41648,0.00021610,0.00000149,0.00075840,0.00153366,-0.00151064,0.000001 47,0.00000448,-0.00000358,-0.00000346,-0.00001066,0.00000698,-0.000008 63,-0.00000844,0.00000064,-0.00001637,-0.00003150,0.00000122,0.0000080 3,-0.00004951,0.00001486,0.00000594,0.00002793,-0.00001941,-0.00018937 ,0.00015734,0.00020339,0.00172308,-0.00066706,0.00104427,0.00125530,0. 00602689,-0.00158322,0.00130377,-0.00372252,0.01974832,0.02910933,-0.0 0743570,-0.00817491,0.00321577,-0.00957256,0.01445225,-0.01048664,0.01 627686,-0.01219390,0.02237960,-0.07191696,0.00327207,-0.23472100,0.254 42097,0.00053709,-0.00040475,0.00118494,-0.00000050,-0.00001093,0.0000 0992,-0.00001316,0.00000383,0.00001072,-0.00010264,-0.00001904,0.00005 908,-0.00000986,-0.00001768,0.00000434,0.00000708,-0.00000610,0.000007 95,-0.00001747,-0.00000750,-0.00000295,-0.00057792,0.00025155,-0.00076 626,0.00801090,-0.00468766,0.00687199,-0.00000291,-0.00000680,0.000005 05,0.00000556,0.00001765,-0.00001141,0.00001064,0.00001878,-0.00000714 ,0.00007780,0.00003173,0.00001880,-0.00003734,-0.00000212,-0.00005843, -0.00000380,-0.00005898,0.00002117,0.00058080,0.00011923,0.00015129,-0 .00233391,0.00056793,-0.00012518,0.00710564,-0.00220642,-0.00028203,-0 .01852179,0.01437164,-0.03401411,-0.04053125,0.01107945,0.05776280,-0. 01826963,0.01659667,-0.05286490,0.07137519,-0.03112846,-0.01176685,0.0 2760519,0.02510140,-0.30045278,-0.04754933,-0.05963155,0.65751034,-0.0 0106587,0.00066036,-0.00228518,-0.00000670,0.00003394,-0.00002424,0.00 004330,-0.00001226,-0.00003543,0.00017905,0.00018622,-0.00023827,0.000 02928,0.00005361,-0.00001073,-0.00002484,0.00001998,-0.00002259,0.0000 5685,0.00002227,0.00001073,-0.00146536,0.00086052,0.00316472,-0.002269 30,0.00083361,-0.00212063,0.00001055,0.00002401,-0.00001771,-0.0000185 1,-0.00005760,0.00003705,-0.00004318,-0.00005509,0.00000607,-0.0001278 0,-0.00015406,-0.00003358,0.00013700,-0.00012418,0.00013109,0.00004093 ,0.00018815,-0.00009598,-0.00198617,0.00000514,0.00080826,0.00630766,- 0.00052386,-0.00062144,-0.03203363,0.01698008,-0.00308333,0.00753312,- 0.00118838,0.00652832,-0.24615711,0.07874948,0.04183729,0.00973162,-0. 01170139,0.06704792,-0.05021851,0.02257882,-0.00693611,0.03646348,-0.0 0551190,-0.05642080,-0.21845180,0.08543658,-0.05901976,0.57015168,0.00 098653,-0.00036851,0.00112391,0.00000281,-0.00001567,0.00001254,-0.000 02104,0.00000607,0.00001733,-0.00004361,-0.00006241,0.00007343,-0.0000 1579,-0.00002602,0.00000455,0.00001258,-0.00001229,0.00001263,-0.00002 694,-0.00001173,-0.00000400,0.00190139,-0.00089100,-0.00080876,0.00058 395,-0.00175489,0.00070410,-0.00000543,-0.00001040,0.00000696,0.000008 93,0.00002781,-0.00001750,0.00001933,0.00002680,-0.00000212,0.00004215 ,0.00009459,0.00001044,-0.00009014,0.00001787,-0.00007632,-0.00001491, -0.00007677,0.00002697,0.00052292,0.00000578,-0.00077689,-0.00203656,0 .00135328,0.00113267,0.01889995,-0.00363930,-0.00108440,-0.00036204,0. 00809753,-0.00092469,0.07173148,-0.09947506,-0.00417050,-0.00622578,0. 01540484,-0.03032255,0.02298098,-0.01760246,0.00299459,-0.01229992,0.0 0755042,0.03388563,0.09468046,-0.11329671,0.05169993,-0.20435316,0.242 95738,-0.00146409,0.00064429,-0.00166538,0.00000484,0.00001299,-0.0000 1361,0.00001322,-0.00000409,-0.00001029,0.00025569,-0.00007799,-0.0000 8142,0.00001096,0.00002337,-0.00000976,-0.00000775,0.00000439,-0.00000 810,0.00001909,0.00000597,0.00000570,-0.00050243,0.00054493,-0.0006284 1,-0.00159923,0.00055682,0.00001420,0.00000669,0.00000981,-0.00000652, -0.00000539,-0.00001887,0.00001305,-0.00000335,-0.00002845,0.00001309, -0.00019823,-0.00000493,-0.00005605,0.00010247,-0.00009974,0.00013339, 0.00000551,0.00007682,-0.00005357,-0.00086554,0.00007716,0.00019153,-0 .00101412,0.00169531,-0.00298191,-0.02064249,0.00742344,0.01528470,0.0 0379021,0.00020017,-0.00517488,0.09292988,-0.02943565,-0.15399574,0.03 349044,-0.01396032,-0.00878906,-0.01039709,0.00452656,-0.00217447,-0.0 1410836,0.01417207,-0.04051171,-0.11778131,0.07957257,-0.21132692,-0.0 2577923,-0.08019202,0.74136023,-0.00005533,-0.00032631,0.00060356,-0.0 3626153,0.02518082,-0.00552806,0.00146712,0.00501952,-0.00444584,-0.00 296752,0.01855412,-0.03584408,0.00005468,-0.00008974,-0.00118299,0.000 07054,-0.00007683,0.00006455,0.00001235,-0.00002895,-0.00003263,0.0008 4058,0.00041626,-0.00072492,0.00002833,-0.00001829,0.00002644,-0.00010 536,0.00000238,-0.00004825,0.00003654,-0.00043705,-0.00044952,0.001277 24,-0.00043049,0.00264798,-0.08507083,0.00101233,0.01970176,-0.0024743 8,-0.00802923,0.02507038,0.00014782,-0.00047407,0.00036419,-0.00398114 ,-0.00250207,-0.00092028,0.00008145,-0.00017679,0.00054435,-0.00012112 ,-0.00002028,0.00061404,-0.00003967,0.00002830,-0.00004015,-0.00016009 ,0.00010182,-0.00010639,0.00005394,-0.00004659,0.00008949,-0.00004166, 0.00001261,-0.00002024,0.00005746,-0.00003411,0.00003985,-0.00001063,0 .00000875,-0.00002635,0.00006252,-0.00002619,0.00005303,0.56645865,-0. 00033141,-0.00013349,0.00063654,0.01353791,-0.00509268,0.00043407,0.00 299488,0.00313356,0.00673903,0.00615385,-0.01272656,0.02821107,-0.0003 1815,-0.00008023,-0.00047110,0.00027470,-0.00017955,0.00033131,-0.0005 1379,-0.00034488,-0.00022781,0.00008522,-0.00025180,0.00003266,0.00001 532,-0.00000951,0.00001409,-0.00027345,-0.00022688,0.00024839,0.000147 19,0.00029842,-0.00079692,0.00286368,0.00954072,-0.02317956,0.00685763 ,-0.08033856,0.01973543,-0.00551473,-0.00611748,0.01694158,-0.00103925 ,-0.00124861,0.00086855,-0.00261387,-0.00056670,-0.00068144,-0.0001393 3,0.00002499,0.00021891,-0.00014141,0.00010391,0.00004617,-0.00002139, 0.00001401,-0.00001925,-0.00006303,0.00002839,-0.00006230,0.00002214,- 0.00001602,0.00003357,-0.00001584,0.00000486,-0.00000569,0.00002736,-0 .00001632,0.00002380,-0.00000959,0.00000786,-0.00000601,0.00003829,-0. 00001936,0.00000144,-0.20599636,0.32692041,-0.00008927,-0.00017007,0.0 0014289,0.02437266,-0.01718421,0.01099085,0.00113121,0.00347039,-0.003 80722,-0.00765755,0.01301160,-0.01611587,0.00191263,0.00198567,0.00022 076,-0.00103242,0.00025398,-0.00054138,0.00078097,-0.00005302,0.000106 70,0.00011093,0.00012685,-0.00001596,0.00002633,-0.00001656,0.00002371 ,0.00038680,0.00063500,-0.00030151,-0.00051602,-0.00111925,0.00089512, 0.00354830,-0.00452045,-0.02878690,0.00532071,0.02710470,-0.15804832,0 .01031252,0.00709392,-0.00782372,-0.00109245,-0.00053860,0.00102416,-0 .00009673,-0.00038189,-0.00046800,0.00001573,-0.00012750,0.00035981,-0 .00014013,-0.00004852,0.00021588,-0.00003726,0.00002492,-0.00003447,-0 .00013672,0.00005904,-0.00006975,0.00005202,-0.00003312,0.00006424,-0. 00003288,0.00001261,-0.00001055,0.00004918,-0.00002850,0.00003684,-0.0 0001530,0.00000894,-0.00001707,0.00005298,-0.00002712,0.00002261,-0.07 169779,-0.10717180,0.58100907,0.00008706,0.00000330,-0.00013727,-0.000 18670,0.00354646,0.00133426,-0.01254501,-0.00775463,0.04832060,-0.0019 9659,0.00141388,0.00090280,0.00040909,-0.00016549,-0.00020618,-0.00005 943,-0.00003966,-0.00002193,-0.00010050,-0.00017376,-0.00015162,-0.000 06814,0.00006061,-0.00000318,-0.00000827,0.00000536,-0.00000751,-0.000 05281,0.00005890,0.00003939,0.00020576,0.00028879,0.00000999,-0.000253 42,-0.00038679,-0.00175388,0.00406852,-0.00397958,0.01022405,0.0002549 4,0.00043471,-0.00121200,0.00004871,0.00019978,-0.00000086,0.00025188, 0.00008677,0.00033099,0.00001225,0.00002016,-0.00010275,0.00002043,-0. 00001637,-0.00004954,0.00001178,-0.00000781,0.00001088,0.00004252,-0.0 0002174,0.00002250,-0.00001550,0.00001182,-0.00002020,0.00001020,-0.00 000446,0.00000299,-0.00001532,0.00000911,-0.00001170,0.00000448,-0.000 00344,0.00000512,-0.00001727,0.00000991,-0.00000697,-0.23959088,0.0632 9706,0.12215504,0.58784364,-0.00012928,-0.00001352,0.00014542,0.005458 26,0.00253816,0.00327636,0.00396058,0.00798638,-0.01531228,0.00016386, -0.00024377,0.00138525,0.00056439,0.00034667,-0.00015324,-0.00029328,0 .00005167,-0.00016489,0.00023082,-0.00001072,0.00001837,-0.00002108,0. 00000622,0.00009458,0.00001462,-0.00000902,0.00001303,0.00011935,0.000 16571,-0.00008486,-0.00014877,-0.00036514,0.00015300,-0.00070993,-0.00 173754,0.00080393,-0.00844072,0.00806167,0.00248383,-0.00015236,-0.001 01411,0.00146301,-0.00066027,-0.00001820,-0.00018121,-0.00010362,-0.00 040543,-0.00036647,0.00000919,-0.00006166,0.00021288,-0.00009478,-0.00 000089,0.00003074,-0.00002068,0.00001352,-0.00001874,-0.00007466,0.000 03123,-0.00003687,0.00002850,-0.00001937,0.00003397,-0.00001747,0.0000 0704,-0.00000434,0.00002656,-0.00001522,0.00002005,-0.00000910,0.00000 454,-0.00001012,0.00002966,-0.00001081,0.00001230,0.08135165,-0.091058 15,-0.02486043,-0.25013383,0.32436306,0.00000317,0.00011729,-0.0000790 4,-0.00360118,0.00636323,-0.00431215,0.01626594,0.00322781,-0.02984098 ,0.00347074,0.00016559,-0.00468528,-0.00007233,-0.00040017,-0.00002582 ,0.00008081,-0.00006623,0.00017331,-0.00014480,-0.00013217,-0.00001930 ,0.00020651,0.00005517,-0.00004117,-0.00001605,0.00001024,-0.00001422, -0.00001299,-0.00012174,0.00009158,-0.00020142,0.00026251,-0.00042610, 0.00031614,0.00215646,-0.00168547,0.02330931,-0.00468419,-0.01890536,- 0.00178209,-0.00083399,-0.00218331,-0.00000839,-0.00030347,-0.00001222 ,0.00041926,0.00035027,0.00017295,0.00002269,0.00006591,-0.00023182,0. 00016617,-0.00000141,-0.00001529,0.00002245,-0.00001520,0.00002041,0.0 0007561,-0.00003558,0.00004331,-0.00002965,0.00002081,-0.00003518,0.00 001755,-0.00000692,0.00000491,-0.00002826,0.00001705,-0.00002328,0.000 01052,-0.00000544,0.00001060,-0.00003412,0.00001601,-0.00001380,0.0731 1238,0.00412976,-0.17801923,-0.05755661,-0.16198351,0.65145088,0.00013 588,0.00003418,-0.00015216,0.00372662,-0.00218475,-0.00124569,-0.22336 878,0.06763434,0.10826184,0.00043175,0.00134701,-0.00327513,0.00004481 ,-0.00026393,-0.00001154,0.00010728,-0.00011696,0.00008295,-0.00031266 ,-0.00010735,-0.00007893,0.00019705,0.00024437,-0.00033963,-0.00002514 ,0.00001577,-0.00002192,-0.00008950,-0.00005028,0.00006443,0.00035882, 0.00042778,-0.00011180,0.00015340,0.00013586,0.00063957,-0.00149004,0. 00403023,0.00301386,-0.00031971,0.00006647,-0.00081118,0.00013175,0.00 002484,-0.00006329,-0.00008975,0.00016818,0.00054215,0.00004261,0.0000 6365,-0.00028798,0.00015932,-0.00004349,0.00003204,0.00003493,-0.00002 281,0.00003099,0.00010884,-0.00004452,0.00005249,-0.00004411,0.0000285 8,-0.00004793,0.00002540,-0.00001057,0.00000487,-0.00004096,0.00002421 ,-0.00003453,0.00001668,-0.00000900,0.00001486,-0.00004937,0.00002396, -0.00001340,0.01744763,-0.02137771,0.02446733,-0.10688888,0.01455407,0 .03965323,0.55463426,-0.00005666,0.00003573,0.00001697,-0.00188715,0.0 0073722,-0.00100311,0.06791869,-0.06738417,-0.02638828,-0.00021053,-0. 00041290,0.00144255,-0.00008756,-0.00018991,-0.00010875,-0.00001462,0. 00006111,-0.00000293,0.00024826,0.00006228,0.00008549,-0.00007244,-0.0 0014668,0.00011863,0.00000535,-0.00000346,0.00000449,0.00004852,0.0000 5334,-0.00004033,-0.00025891,-0.00005955,-0.00008286,-0.00031692,-0.00 083890,0.00137975,0.00454400,0.00483095,0.00072910,-0.00017067,0.00010 936,-0.00102730,-0.00002131,-0.00010098,0.00000344,0.00032421,0.000101 06,-0.00012300,-0.00001283,0.00000029,0.00003636,-0.00001043,0.0000330 1,-0.00003539,-0.00000739,0.00000477,-0.00000637,-0.00002222,0.0000053 7,-0.00000813,0.00000931,-0.00000574,0.00000811,-0.00000465,0.00000247 ,-0.00000011,0.00000801,-0.00000488,0.00000747,-0.00000383,0.00000219, -0.00000292,0.00001056,-0.00000548,0.00000198,-0.03678937,0.02038931,- 0.00582695,0.03689702,-0.10349100,0.06830913,-0.21960303,0.31760523,-0 .00006101,0.00001051,0.00001875,-0.00198531,-0.00067858,0.00387587,0.1 0756957,-0.02598013,-0.13660298,-0.00022060,-0.00047559,0.00177599,-0. 00004769,0.00028620,0.00013774,-0.00002401,0.00005814,-0.00008719,0.00 007316,0.00011675,0.00003607,-0.00014733,-0.00014728,0.00015383,0.0000 1161,-0.00000743,0.00001011,0.00000201,-0.00000911,-0.00004198,-0.0000 3563,-0.00043744,0.00016546,-0.00000518,-0.00034722,0.00011294,0.00222 963,0.00119774,0.00040482,0.00022776,0.00033392,-0.00056127,-0.0003866 2,0.00002280,-0.00023628,0.00030116,0.00004667,-0.00017035,-0.00000810 ,-0.00002232,0.00010125,-0.00009629,0.00002946,-0.00002996,-0.00001608 ,0.00001055,-0.00001395,-0.00004467,0.00001671,-0.00002330,0.00001863, -0.00001184,0.00001896,-0.00001071,0.00000456,-0.00000170,0.00001776,- 0.00001060,0.00001542,-0.00000829,0.00000418,-0.00000570,0.00002176,-0 .00001071,0.00000256,0.06780152,-0.03132280,-0.02658483,-0.02181431,0. 10411824,-0.30542639,-0.06288965,-0.15070948,0.64554188,-0.00005804,-0 .00002165,0.00007099,0.00166480,0.00491587,-0.00414044,-0.03997159,0.0 2830882,-0.00662603,0.00040268,-0.00042827,0.00016513,-0.00002975,-0.0 0001129,-0.00014389,-0.00002900,0.00006189,-0.00000918,0.00018269,0.00 003832,0.00006189,-0.00002053,-0.00008798,0.00009019,0.00000954,-0.000 00604,0.00000865,0.00006261,0.00004523,-0.00004697,-0.00015472,-0.0000 1584,-0.00001850,-0.00015812,-0.00064806,0.00016781,-0.00186727,0.0002 9406,0.00054030,0.00038245,0.00005770,0.00034939,0.00005151,-0.0000579 0,0.00009854,-0.00001443,-0.00008697,-0.00026441,-0.00000534,-0.000029 22,0.00011955,-0.00004775,0.00001882,0.00001992,-0.00001343,0.00000883 ,-0.00001214,-0.00004506,0.00001966,-0.00002040,0.00001823,-0.00001193 ,0.00002060,-0.00001070,0.00000430,-0.00000227,0.00001643,-0.00000963, 0.00001314,-0.00000573,0.00000324,-0.00000597,0.00001889,-0.00000959,0 .00000656,-0.04906099,0.03020476,-0.00015878,0.03279179,0.00510718,-0. 05976677,-0.19788337,0.09360390,-0.03300959,0.55626164,0.00001369,-0.0 0000472,0.00000066,0.00292373,0.00335904,0.00645743,0.01615163,-0.0049 7037,0.00093541,-0.00021241,0.00014290,0.00012591,-0.00006751,0.000039 12,0.00010973,0.00001999,-0.00000715,-0.00001411,-0.00007095,0.0000180 7,-0.00002329,0.00000051,0.00000852,-0.00001307,-0.00000134,0.00000093 ,-0.00000121,-0.00002230,-0.00003401,0.00001001,0.00008538,-0.00004345 ,0.00005770,0.00016825,0.00029222,-0.00014745,0.00006822,-0.00115857,- 0.00078640,-0.00002201,-0.00000836,0.00014999,-0.00000901,0.00010263,0 .00000341,-0.00004996,0.00000710,0.00003318,-0.00000552,0.00000616,-0. 00001302,-0.00000023,-0.00000526,-0.00000495,0.00000188,-0.00000127,0. 00000174,0.00000661,-0.00000245,0.00000254,-0.00000254,0.00000175,-0.0 0000290,0.00000159,-0.00000070,0.00000028,-0.00000225,0.00000130,-0.00 000172,0.00000067,-0.00000045,0.00000085,-0.00000241,0.00000151,-0.000 00105,0.02930009,-0.01491400,0.00043040,-0.00903047,-0.00588765,0.0416 7169,0.11631662,-0.14698245,0.06233590,-0.21911113,0.30363324,0.000047 67,0.00002615,-0.00004976,0.00126303,0.00330348,-0.00371345,0.02642450 ,-0.01819379,0.01271797,0.00007863,0.00029715,-0.00063625,0.00004906,- 0.00004869,0.00000779,0.00007320,-0.00006755,0.00007774,-0.00017479,-0 .00008510,-0.00003114,0.00007407,0.00008410,-0.00008806,-0.00001013,0. 00000651,-0.00000925,-0.00004554,-0.00006104,0.00005135,0.00009391,0.0 0026873,-0.00011435,0.00007852,0.00072821,-0.00038575,0.00069030,-0.00 086342,-0.00009464,-0.00046111,-0.00004127,-0.00029372,0.00017363,0.00 001820,-0.00002810,-0.00001257,0.00007038,0.00024772,0.00000297,0.0000 3304,-0.00013409,0.00007834,-0.00001626,-0.00001236,0.00001434,-0.0000 0959,0.00001294,0.00004832,-0.00002017,0.00002390,-0.00001958,0.000012 91,-0.00002180,0.00001153,-0.00000460,0.00000247,-0.00001788,0.0000105 5,-0.00001433,0.00000650,-0.00000338,0.00000619,-0.00002082,0.00001002 ,-0.00000653,0.00134300,-0.00069412,0.00168303,-0.02084585,0.01909238, -0.01508509,-0.09477077,0.09812153,-0.17514858,-0.09468068,-0.16129406 ,0.70814815,0.00008633,0.00001932,-0.00008329,-0.01402190,-0.00741338, 0.04943187,0.00134979,0.00303275,0.00129766,-0.00042870,0.00148736,-0. 00229530,-0.00005053,-0.00014227,0.00014923,0.00009136,-0.00003210,-0. 00001162,-0.00014392,-0.00000968,-0.00007163,0.00010364,0.00010362,-0. 00007479,-0.00000700,0.00000453,-0.00000645,-0.00004283,-0.00004786,0. 00005651,0.00009810,-0.00006016,-0.00001339,-0.00002618,0.00058671,0.0 0078866,-0.00200939,0.00349490,0.00107080,-0.00056609,-0.00019161,-0.0 0003482,0.00009482,0.00007058,-0.00004499,0.00000839,0.00002319,0.0000 9665,0.00001314,0.00001780,-0.00009303,0.00006364,-0.00003082,0.000020 43,0.00000992,-0.00000653,0.00000866,0.00003001,-0.00001111,0.00001550 ,-0.00001269,0.00000757,-0.00001414,0.00000727,-0.00000278,0.00000111, -0.00001199,0.00000693,-0.00001010,0.00000516,-0.00000242,0.00000338,- 0.00001481,0.00000723,-0.00000067,0.03246596,-0.00962383,-0.01977448,- 0.01464140,-0.00022404,0.02681202,-0.04450159,0.03342361,-0.02321520,- 0.25391317,0.06829187,0.13427699,0.60326960,-0.00001631,0.00000560,-0. 00000203,0.00475318,0.00750245,-0.01657802,0.00513132,0.00317356,0.003 44348,0.00009832,-0.00069758,0.00155200,0.00004627,0.00008530,0.000099 49,-0.00007073,0.00002347,-0.00007869,-0.00000631,0.00002337,-0.000043 94,-0.00010642,-0.00002364,0.00005107,0.00000148,-0.00000087,0.0000013 1,0.00000605,0.00003048,-0.00001496,0.00007613,-0.00020025,0.00007597, -0.00021789,-0.00024038,0.00036578,0.00464318,0.00208149,-0.00029978,0 .00013305,0.00031707,-0.00070837,0.00002252,0.00002475,-0.00002468,0.0 0012893,0.00009486,-0.00000457,-0.00001353,-0.00000063,0.00001089,-0.0 0002427,0.00000472,-0.00004064,-0.00000208,0.00000126,-0.00000157,-0.0 0000498,0.00000062,-0.00000291,0.00000245,-0.00000121,0.00000090,-0.00 000070,0.00000061,0.00000051,0.00000186,-0.00000119,0.00000219,-0.0000 0155,0.00000062,-0.00000025,0.00000322,-0.00000175,-0.00000144,0.00524 975,-0.00639710,0.01898419,-0.00035604,0.00069662,0.00395564,0.0171476 8,-0.00767665,-0.01041789,0.08741958,-0.09127970,-0.02833678,-0.256476 99,0.32277883,-0.00001803,-0.00002643,0.00000898,0.01561325,0.00302875 ,-0.02896581,-0.00434685,0.00674819,-0.00413208,0.00056585,-0.00017936 ,-0.00057484,-0.00009165,-0.00001644,-0.00032127,0.00006115,0.00000834 ,0.00009173,0.00013447,0.00000180,0.00011943,-0.00000333,-0.00000757,- 0.00001421,0.00000474,-0.00000308,0.00000450,0.00005330,-0.00001500,-0 .00003157,-0.00018559,0.00034332,-0.00007453,-0.00000331,-0.00092844,0 .00030481,-0.00203715,0.00182527,0.00345348,0.00078249,0.00015478,-0.0 0022299,0.00002162,-0.00015940,-0.00014178,-0.00002878,-0.00002740,-0. 00010430,0.00002176,-0.00002538,0.00006685,-0.00003276,0.00000833,0.00 003867,-0.00000676,0.00000461,-0.00000630,-0.00002461,0.00001166,-0.00 001241,0.00000990,-0.00000658,0.00001166,-0.00000622,0.00000235,-0.000 00169,0.00000883,-0.00000519,0.00000643,-0.00000253,0.00000140,-0.0000 0311,0.00000930,-0.00000495,0.00000448,-0.05971068,0.04252437,-0.01688 948,0.02737202,0.00356141,-0.05153336,0.02109644,-0.03624501,0.0640277 9,0.08165360,0.00208394,-0.18597800,-0.06550642,-0.15288560,0.64058312 ,-0.00030196,-0.00010272,0.00040179,-0.20923905,0.06582801,0.09497928, 0.00341972,-0.00203499,-0.00088864,0.00080028,-0.00266523,0.00545135,- 0.00037574,0.00081873,-0.00029220,-0.00042559,-0.00000733,0.00006260,0 .00022043,0.00016383,0.00013480,-0.00021969,-0.00009433,-0.00016457,0. 00000944,-0.00000637,0.00000945,0.00004084,0.00003439,-0.00014282,-0.0 0045066,-0.00075370,0.00002105,0.00104999,-0.00209660,0.00038809,0.008 15985,-0.00012042,-0.00996962,0.00234656,-0.00093019,0.00041218,-0.000 97746,-0.00050174,-0.00047851,-0.00102579,0.00035085,0.00006875,-0.000 04437,-0.00001224,0.00023007,-0.00022193,0.00002420,-0.00013888,-0.000 01398,0.00000964,-0.00001176,-0.00003214,0.00001342,-0.00004067,0.0000 1342,-0.00000605,0.00002116,-0.00001015,0.00000324,-0.00000316,0.00001 845,-0.00001009,0.00001488,-0.00000977,0.00000281,-0.00000295,0.000023 85,-0.00001067,-0.00000685,-0.18293813,0.10311074,-0.08283874,-0.04264 897,0.01683464,0.02105678,-0.01462453,0.01562950,-0.02036447,0.0179526 5,-0.02026327,0.02420729,-0.10436762,0.01329399,0.04045836,0.52182742, 0.00009629,0.00004197,-0.00016335,0.06547753,-0.06514197,-0.02189390,- 0.00193465,0.00089236,-0.00125639,-0.00013174,0.00056942,-0.00044883,0 .00030484,-0.00028599,-0.00027322,0.00001725,-0.00002557,-0.00004988,0 .00006764,-0.00009441,-0.00007645,0.00000843,0.00001383,-0.00012391,-0 .00000933,0.00000598,-0.00000886,-0.00003022,0.00013537,0.00002761,-0. 00029517,-0.00025265,-0.00041510,-0.00057265,0.00015464,-0.00019559,0. 00373690,-0.00372648,0.01017138,0.00019325,-0.00007880,-0.00058740,0.0 0039160,-0.00051106,0.00002697,0.00041326,0.00006393,0.00023546,0.0000 4357,0.00002570,-0.00014437,0.00007403,0.00000402,0.00000852,0.0000133 8,-0.00000885,0.00001215,0.00004500,-0.00001493,0.00002861,-0.00001751 ,0.00001226,-0.00002030,0.00001039,-0.00000527,0.00000224,-0.00001694, 0.00001030,-0.00001369,0.00000573,-0.00000394,0.00000517,-0.00002080,0 .00001074,-0.00000511,0.08154375,-0.13726271,0.08777070,0.03238469,-0. 00616611,-0.03544841,0.01598640,-0.02134269,0.03160899,-0.03677992,0.0 2110110,-0.00393275,0.03654078,-0.10225051,0.06863273,-0.20202440,0.30 678188,0.00016465,0.00011810,-0.00021371,0.09825427,-0.02367799,-0.126 92158,-0.00062954,-0.00128559,0.00374059,0.00029464,0.00350911,-0.0068 8675,0.00014314,-0.00028424,0.00038412,0.00013494,0.00012074,-0.000177 66,0.00009472,0.00004906,-0.00001872,0.00021462,0.00005523,0.00015653, -0.00000157,0.00000118,-0.00000190,0.00006519,0.00004975,0.00012762,-0 .00036851,-0.00051585,-0.00016721,-0.00179094,0.00292456,-0.00063519,- 0.02015242,0.01613445,-0.00988948,-0.00301353,0.00048354,-0.00057061,0 .00002623,-0.00006133,0.00026292,0.00094316,-0.00016594,-0.00021779,0. 00003486,-0.00001220,-0.00009712,0.00015650,-0.00004867,0.00010034,0.0 0000241,-0.00000198,0.00000148,-0.00000417,0.00000121,0.00002017,0.000 00109,-0.00000196,-0.00000262,0.00000038,0.00000080,0.00000082,-0.0000 0353,0.00000183,-0.00000376,0.00000388,-0.00000045,-0.00000203,-0.0000 0725,0.00000403,0.00000942,-0.02571075,0.05407852,-0.16759623,-0.02147 572,-0.01045853,0.06247334,-0.02161323,0.03225752,-0.05410260,0.069662 11,-0.03038209,-0.02909087,-0.02352196,0.10562559,-0.30739108,-0.06169 907,-0.15120212,0.64660158,-0.00000754,-0.00000011,0.00000239,-0.00001 677,0.00000495,-0.00003255,0.00003213,-0.00000988,-0.00002516,0.000043 85,-0.00010574,0.00000753,-0.00022829,-0.00443212,0.00003362,-0.015153 83,0.00178963,-0.00745520,-0.00215612,0.00164190,-0.00099537,-0.000019 98,-0.00002440,0.00000686,0.00000199,-0.00000102,0.00000176,-0.2903501 7,-0.02385262,-0.12295031,0.00170982,-0.00083255,-0.00160584,0.0003952 7,0.00033768,-0.00089571,-0.00032055,0.00012555,0.00008207,0.00006344, -0.00007806,-0.00008088,-0.00005035,-0.00001992,0.00003641,0.00004361, 0.00000259,-0.00004262,0.00000034,-0.00000432,0.00002436,-0.00001159,0 .00000483,-0.00000613,-0.00000280,0.00000164,-0.00000248,-0.00001019,0 .00000384,-0.00000504,0.00000394,-0.00000241,0.00000425,-0.00000218,0. 00000106,-0.00000042,0.00000366,-0.00000218,0.00000303,-0.00000125,0.0 0000085,-0.00000127,0.00000437,-0.00000187,0.00000148,-0.00001997,-0.0 0005520,0.00003211,-0.00002660,0.00001048,-0.00000886,-0.00003171,0.00 001807,0.00001696,0.00001651,-0.00000334,-0.00001435,-0.00000993,-0.00 000158,0.00001656,0.00002631,-0.00001505,0.00001501,0.30597556,-0.0000 0156,0.00000182,0.00000170,-0.00000879,-0.00001304,-0.00005932,0.00000 722,-0.00000101,-0.00000605,-0.00001521,-0.00013642,-0.00006801,-0.005 53853,-0.00035245,0.00334624,-0.01783707,-0.00058465,-0.01392143,0.020 44859,0.00201959,0.00683321,-0.00001076,-0.00000944,0.00000535,0.00000 103,-0.00000040,0.00000058,-0.02193264,-0.04878098,0.00297766,-0.00033 807,-0.00110796,0.00623394,-0.00114756,0.00171827,-0.00022370,0.000238 50,0.00015277,0.00012632,-0.00001045,0.00002239,0.00000448,0.00000315, 0.00000162,0.00000919,0.00002195,0.00000301,-0.00001850,-0.00000133,-0 .00000214,0.00000906,-0.00000597,0.00000291,-0.00000286,-0.00000129,0. 00000066,-0.00000106,-0.00000508,0.00000192,-0.00000253,0.00000176,-0. 00000107,0.00000182,-0.00000090,0.00000042,-0.00000020,0.00000171,-0.0 0000106,0.00000169,-0.00000078,0.00000064,-0.00000065,0.00000249,-0.00 000084,0.00000093,0.00001227,-0.00000235,0.00002483,0.00000813,0.00000 649,-0.00001805,-0.00000520,-0.00000110,0.00000825,-0.00000260,0.00000 160,-0.00000574,0.00000632,0.00000685,-0.00001606,-0.00003000,0.000022 81,0.00002969,0.02583350,0.04643274,0.00000157,0.00000095,0.00000048,0 .00000647,-0.00000201,-0.00000403,0.00000935,-0.00000273,-0.00000504,- 0.00006152,-0.00004952,-0.00005530,0.00165762,0.00435626,0.00372102,0. 01068326,-0.00308831,0.00413887,-0.01815644,-0.00394710,-0.00969828,0. 00000049,0.00000621,-0.00000049,-0.00000021,-0.00000005,-0.00000029,-0 .12479858,0.00227119,-0.10443957,-0.00214719,0.00586624,-0.00062875,-0 .00038299,0.00038820,0.00127112,0.00038780,0.00003404,0.00001904,-0.00 003672,0.00006681,0.00005031,0.00002456,0.00001425,-0.00001482,-0.0000 0561,-0.00000264,0.00000831,-0.00000073,0.00000034,-0.00000476,0.00000 058,-0.00000015,0.00000126,0.00000031,-0.00000006,0.00000028,0.0000013 4,-0.00000047,0.00000056,-0.00000052,0.00000021,-0.00000066,0.00000032 ,-0.00000020,-0.00000004,-0.00000044,0.00000027,-0.00000027,-0.0000001 1,-0.00000001,0.00000014,-0.00000040,0.00000011,-0.00000005,0.00001055 ,0.00001919,-0.00003028,-0.00000465,-0.00000281,-0.00000115,-0.0000096 9,0.00000222,0.00000830,0.00000014,-0.00000072,0.00000116,-0.00000162, -0.00000399,0.00000379,-0.00000069,0.00000208,0.00000072,0.13409059,-0 .00547740,0.10516761,0.00000412,0.00000017,-0.00000154,-0.00017675,0.0 0024638,0.00024786,-0.00007911,0.00002279,0.00005080,-0.00004262,0.000 08221,0.00000438,0.00936974,-0.00443623,0.00993028,0.00124100,-0.00379 721,0.00079074,-0.01365616,0.01225706,-0.01684897,0.00000977,0.0000127 4,-0.00000595,-0.00000105,0.00000071,-0.00000093,-0.00387868,-0.003656 27,-0.00251784,-0.17056897,0.06660423,-0.13556818,0.00078427,0.0006221 7,0.00015375,0.00008024,-0.00006312,-0.00017293,-0.00000674,0.00002057 ,0.00000702,0.00000724,-0.00000225,-0.00001290,-0.00002092,0.00000209, 0.00002408,0.00000046,0.00000199,-0.00001182,0.00000513,-0.00000240,0. 00000338,0.00000148,-0.00000100,0.00000134,0.00000498,-0.00000185,0.00 000240,-0.00000194,0.00000128,-0.00000210,0.00000112,-0.00000050,0.000 00026,-0.00000181,0.00000108,-0.00000151,0.00000067,-0.00000038,0.0000 0070,-0.00000211,0.00000109,-0.00000087,-0.00006450,-0.00028398,-0.000 11269,-0.00011739,0.00001700,0.00012289,0.00003522,0.00001848,-0.00005 963,0.00002302,0.00003252,0.00000338,-0.00002870,-0.00000118,-0.000003 88,-0.00000397,-0.00085965,-0.00021997,0.00010901,0.00078646,-0.001119 68,0.17706748,0.00000954,0.00000171,-0.00000874,-0.00014366,-0.0000939 4,0.00003776,-0.00023953,0.00008565,0.00015761,-0.00007358,0.00010338, -0.00014712,0.01856220,-0.00630948,0.01370340,-0.00273136,-0.00019741, 0.00449405,-0.00586773,0.00719128,-0.01281147,0.00001675,0.00001680,-0 .00001426,-0.00000199,0.00000116,-0.00000187,-0.00505727,0.00128602,0. 00205941,0.06335134,-0.09172997,0.09048760,0.00076684,-0.00020992,-0.0 0059185,-0.00000830,-0.00039350,0.00033003,-0.00003522,-0.00003363,-0. 00004271,0.00002261,0.00001174,-0.00000402,-0.00001672,0.00002072,0.00 003966,0.00000169,0.00000502,-0.00002348,0.00001119,-0.00000376,0.0000 0133,0.00000283,-0.00000176,0.00000252,0.00000928,-0.00000358,0.000004 36,-0.00000379,0.00000237,-0.00000415,0.00000220,-0.00000098,0.0000004 0,-0.00000343,0.00000203,-0.00000272,0.00000117,-0.00000072,0.00000113 ,-0.00000398,0.00000175,-0.00000100,0.00016384,-0.00019211,0.00013751, 0.00013824,-0.00003493,-0.00005305,0.00022466,-0.00013509,-0.00010410, -0.00006593,0.00005818,-0.00000576,0.00010769,0.00015840,-0.00031574,- 0.00042513,-0.00032776,0.00007607,-0.00023894,0.00100563,-0.00029376,- 0.06787758,0.08949979,-0.00000111,-0.00000012,0.00000054,-0.00002511,- 0.00013867,-0.00006973,-0.00005007,0.00001887,0.00003539,0.00009641,-0 .00010741,-0.00004602,-0.01022906,0.00248669,-0.00986062,-0.00046342,0 .00399017,0.00243049,-0.00034214,-0.00297968,-0.00091216,-0.00000231,- 0.00000327,0.00000376,0.00000053,-0.00000032,0.00000036,-0.00109502,0. 00282162,0.00345559,-0.13273448,0.09205435,-0.18528948,-0.00083309,-0. 00082535,-0.00069119,0.00005330,0.00020688,0.00032211,-0.00001006,-0.0 0000820,-0.00001653,-0.00000185,0.00000427,0.00000699,0.00001062,0.000 00855,-0.00000824,-0.00000050,-0.00000023,0.00000235,-0.00000122,0.000 00055,-0.00000181,-0.00000068,0.00000044,-0.00000060,-0.00000193,0.000 00075,-0.00000102,0.00000060,-0.00000045,0.00000072,-0.00000042,0.0000 0018,-0.00000019,0.00000074,-0.00000044,0.00000071,-0.00000036,0.00000 025,-0.00000038,0.00000095,-0.00000045,0.00000056,0.00002343,-0.000343 87,-0.00020363,-0.00015602,-0.00003997,0.00016970,0.00000077,0.0000478 4,-0.00012820,0.00020086,-0.00001208,-0.00005666,-0.00006766,0.0001256 1,0.00001504,-0.00022186,-0.00020639,0.00011320,-0.00019658,0.00026022 ,0.00051648,0.14542722,-0.09715913,0.18998497,0.00181349,-0.00015237,- 0.00117464,-0.00012139,-0.00011927,0.00024539,0.00010273,-0.00001492,- 0.00007129,-0.05645242,-0.03536283,0.09734267,0.00002210,-0.00053960,0 .00028059,0.00014232,0.00045982,0.00013019,-0.00004435,0.00005226,-0.0 0015387,-0.00184801,0.00293633,-0.00497874,-0.00014054,0.00008529,-0.0 0012420,-0.00015662,-0.00006338,0.00004807,-0.00000580,0.00011107,-0.0 0011127,0.00002320,0.00050772,-0.00012838,0.00176872,0.01952799,-0.035 13097,-0.00054308,0.00035484,-0.00148898,-0.00034546,-0.00068333,-0.00 005320,-0.01068029,0.00133445,-0.00021167,0.00140427,0.00027214,-0.002 14819,0.00279448,-0.00125804,0.00400351,0.00019897,-0.00012287,0.00017 684,0.00063348,-0.00019647,0.00030520,-0.00032784,0.00019715,-0.000211 51,0.00010532,-0.00006110,-0.00001223,-0.00021865,0.00014411,-0.000225 25,0.00006701,-0.00005554,0.00014578,-0.00031190,0.00009985,-0.0003315 2,-0.00615944,0.00425414,-0.00113439,-0.00065065,-0.00001389,0.0010539 5,0.00023819,0.00004168,-0.00004455,0.00000288,-0.00006059,0.00010037, -0.00056039,0.00031751,-0.00003479,0.00118588,0.00019387,-0.00181785,0 .00000077,0.00000729,0.00000953,0.00000040,-0.00001138,-0.00000752,0.0 6643621,0.00193077,-0.00002249,-0.00064090,-0.00034695,0.00008416,0.00 000733,0.00033597,-0.00007804,-0.00027542,-0.01406751,-0.10174591,0.16 187051,0.00027430,-0.00071845,0.00043628,-0.00000834,0.00074539,-0.000 14102,0.00052955,0.00039099,-0.00026789,0.00082761,-0.00289755,-0.0021 9830,-0.00009309,0.00005624,-0.00007728,-0.00026729,0.00010268,-0.0000 8365,-0.00010934,-0.00038246,0.00026493,-0.00137461,-0.00056647,0.0007 5674,0.00330575,-0.01670605,0.02315820,-0.00044036,0.00201226,-0.00065 148,-0.00034362,0.00003098,0.00023591,-0.00178987,0.00250196,-0.002100 42,0.00084311,0.00023372,-0.00063727,0.00116721,-0.00136452,0.00219034 ,0.00012981,-0.00007585,0.00008026,0.00021691,-0.00011847,-0.00001821, -0.00013815,0.00005732,-0.00007565,0.00004760,-0.00000390,-0.00005078, -0.00013760,0.00006484,-0.00014567,0.00016404,-0.00005065,-0.00007680, -0.00028939,0.00016308,0.00038751,0.00155113,-0.00032328,-0.00098107,0 .00020079,0.00024867,-0.00110879,-0.00059141,0.00031132,0.00042684,0.0 0009839,0.00004012,-0.00024539,-0.00008760,0.00001403,-0.00003125,0.00 046943,0.00026691,0.00017363,0.00004761,0.00005069,0.00001999,-0.00002 009,-0.00001235,0.00000695,0.00758545,0.11898381,-0.00273694,0.0007360 1,0.00146920,0.00018135,-0.00010078,0.00000533,-0.00031363,0.00009449, 0.00027318,0.06156677,0.17844534,-0.34566954,-0.00000032,-0.00002050,- 0.00028260,0.00026885,-0.00015862,0.00023001,-0.00039510,-0.00007948,- 0.00004511,-0.00432669,-0.00236937,-0.00151106,0.00014316,-0.00008957, 0.00012056,-0.00012963,-0.00016401,0.00007042,0.00025836,0.00047696,-0 .00029648,0.00198337,-0.00099259,0.00204387,-0.00686591,0.00735020,-0. 01085353,0.00180267,-0.00124339,0.00029015,-0.00021888,0.00047647,-0.0 0088928,0.00467923,-0.00282332,0.00674935,-0.00166939,0.00021003,0.000 84632,-0.00097074,0.00104776,-0.00492948,-0.00019912,0.00012625,-0.000 13972,-0.00033992,0.00003085,-0.00008780,0.00022594,-0.00010918,0.0000 7810,-0.00004049,0.00001245,0.00006740,0.00018165,-0.00009911,0.000261 27,-0.00022696,0.00004796,-0.00003395,0.00036643,-0.00022614,-0.000095 31,0.00029362,0.00025328,0.00041092,0.00006019,-0.00010486,0.00021651, 0.00030702,-0.00005509,-0.00025115,-0.00006584,0.00000310,0.00010870,0 .00014824,-0.00013022,0.00002765,-0.00025913,0.00035264,0.00030119,-0. 00002497,-0.00002216,-0.00000364,0.00001527,0.00003277,-0.00001354,-0. 05464702,-0.18011209,0.35328779,0.00096372,-0.00004615,0.00022125,0.00 139816,0.00148049,-0.00225931,0.00012327,-0.00005611,-0.00007034,-0.00 760684,-0.00247231,0.00001548,0.00025756,-0.00011209,0.00024654,0.0001 0854,0.00007368,-0.00002797,0.00001598,0.00001488,0.00002622,0.0004605 1,0.00020656,0.00078897,0.00000245,-0.00000133,0.00000228,0.00005908,- 0.00000593,0.00002101,-0.00003144,-0.00002571,0.00003555,0.00019942,0. 00058399,-0.00021406,-0.01859994,0.01637707,-0.00616064,-0.21574581,0. 12017773,-0.04591729,0.00198729,-0.00116056,0.00058422,0.00320263,-0.0 0353190,0.00141587,-0.00052406,-0.00018816,-0.00013225,0.00056775,0.00 003733,0.00034145,-0.00000366,0.00000201,-0.00000447,-0.00004014,0.000 06211,0.00010735,0.00001819,-0.00002560,0.00001313,-0.00001607,0.00000 204,0.00000393,0.00000789,-0.00000351,-0.00000170,-0.00000023,-0.00000 327,-0.00000097,-0.00000442,0.00000707,0.00000190,0.00085096,0.0001646 8,-0.00050743,-0.00010632,0.00007797,0.00023268,-0.00007351,0.00006612 ,-0.00014150,0.00009299,-0.00006688,-0.00000019,0.00019770,-0.00009062 ,0.00003016,-0.00213958,0.00017871,0.00183322,0.00000910,0.00000722,-0 .00000597,-0.00000772,-0.00001609,0.00000092,0.00053168,-0.00051472,0. 00135281,0.23223620,-0.00045438,0.00059023,-0.00000997,0.00127092,-0.0 0377141,0.00139662,0.00014905,-0.00005723,-0.00009200,-0.00615364,-0.0 0055517,0.00000599,0.00026114,0.00024845,0.00009315,0.00000465,0.00003 950,-0.00000229,0.00005805,0.00001370,0.00002487,-0.00026813,0.0000845 9,0.00150157,-0.00000036,0.00000030,-0.00000032,0.00003006,0.00002626, -0.00001626,-0.00005078,-0.00005653,0.00005545,-0.00010757,-0.00009508 ,-0.00026324,-0.01152091,0.01120715,-0.00479469,0.12202265,-0.13700113 ,0.03717911,0.02044965,-0.01728401,0.00315143,0.00651380,-0.00523955,0 .00093634,0.00038726,-0.00021283,0.00024173,0.00024540,0.00046214,-0.0 0005265,0.00000138,-0.00000126,0.00000152,-0.00010113,-0.00002042,0.00 011477,0.00002212,-0.00003009,0.00000517,-0.00000205,0.00000294,0.0000 1679,-0.00000318,0.00000246,-0.00000522,0.00000113,-0.00000262,0.00000 507,-0.00000810,0.00001372,-0.00001902,0.00068811,0.00039906,-0.000324 17,0.00001732,0.00000459,0.00005901,-0.00009280,0.00003769,-0.00001425 ,0.00001080,-0.00004352,-0.00004167,0.00032693,-0.00008788,-0.00008961 ,-0.00201020,0.00073230,0.00134638,0.00000793,-0.00000111,-0.00000543, -0.00000702,-0.00001173,-0.00000042,0.00005660,-0.00051875,0.00068781, -0.12980111,0.15295182,0.00045613,-0.00003278,0.00013944,-0.00115883,0 .00191907,-0.00071520,-0.00016031,0.00006482,0.00009374,0.00213606,0.0 0035084,0.00098115,0.00014940,0.00006124,-0.00002396,-0.00002346,0.000 00700,-0.00005485,0.00006198,0.00001996,0.00000302,0.00186997,0.002652 74,-0.00583958,-0.00001475,0.00000965,-0.00001313,0.00001295,0.0000302 9,-0.00001016,-0.00001476,-0.00005627,0.00005576,-0.00053268,-0.000116 64,0.00001641,0.00254391,-0.00363217,0.00041660,-0.04390401,0.03517513 ,-0.06121325,0.01722740,-0.01378834,0.00377271,-0.02795869,0.01817087, -0.00885842,-0.00039893,0.00007739,-0.00026869,-0.00121887,0.00003963, -0.00015146,0.00001833,-0.00001360,0.00001589,0.00033268,-0.00007892,- 0.00046740,-0.00014880,0.00008985,-0.00005192,0.00003691,-0.00000341,- 0.00005462,-0.00001634,0.00000806,-0.00001247,0.00000669,0.00000367,0. 00000645,0.00000119,-0.00000763,0.00002552,0.00001341,-0.00032346,0.00 038276,-0.00003638,0.00008014,-0.00012970,0.00013453,-0.00010567,0.000 01764,-0.00004796,0.00008805,0.00003924,-0.00024289,-0.00004397,-0.000 05261,0.00214811,0.00009856,-0.00140563,0.00000218,0.00000624,0.000002 61,0.00000219,0.00001109,0.00000269,0.00038866,0.00018213,-0.00046929, 0.04856082,-0.03813678,0.07436298,0.00819279,0.00230055,-0.01363293,-0 .00001039,0.00002422,0.00000014,0.00001982,-0.00000522,-0.00001774,-0. 00001086,-0.00031226,0.00038607,0.00001439,0.00002884,0.00001272,-0.00 000802,0.00000205,-0.00000624,0.00001573,0.00000268,0.00000575,-0.0041 2918,0.00143169,0.00396501,0.00004426,-0.00003043,0.00005131,0.0000075 0,0.00000792,-0.00000553,-0.00000918,-0.00001447,0.00000938,0.00001185 ,-0.00006196,-0.00004231,-0.00038044,0.00012545,-0.00058851,0.00160615 ,0.00030913,0.00010627,0.00002698,0.00006901,0.00004663,-0.00473640,0. 00308542,-0.00461243,-0.13213521,-0.02422830,0.13751838,-0.00079580,-0 .00787195,0.02098690,-0.00001436,0.00002231,-0.00007409,0.00055816,-0. 00086660,-0.00020280,-0.00041833,0.00038965,0.00048475,0.00028375,-0.0 0009160,-0.00029177,0.00006534,-0.00007677,0.00006640,0.00009324,0.000 03259,-0.00004250,-0.00001848,0.00004590,0.00001198,0.00016275,0.00005 616,0.00007265,-0.00001837,0.00002540,-0.00002848,-0.00002188,-0.00000 591,-0.00000187,0.00001363,-0.00000050,-0.00001249,-0.00000480,-0.0000 0576,0.00000867,0.00001720,-0.00001969,-0.00000690,0.00000098,0.000000 10,-0.00000036,-0.00000061,-0.00000179,0.00000007,0.00036773,0.0002743 5,-0.00031041,0.00006657,-0.00012116,0.00018612,0.13128044,-0.00577653 ,-0.00327060,0.00621440,-0.00002376,-0.00000883,0.00003204,0.00000598, -0.00000114,-0.00000664,-0.00001351,0.00012066,-0.00026322,-0.00000441 ,-0.00001182,0.00002711,-0.00000025,0.00000170,0.00000024,-0.00000026, -0.00000163,0.00000017,0.00314743,0.00584083,0.00100386,-0.00003395,-0 .00000194,-0.00002710,-0.00000122,-0.00000041,-0.00000013,-0.00000623, 0.00000022,-0.00000298,-0.00000981,-0.00000827,-0.00008167,0.00012312, 0.00012167,-0.00030342,0.00019562,0.00202049,0.00077218,-0.00014457,-0 .00036654,0.00051071,0.00162935,-0.00056765,0.00175241,-0.02543952,-0. 03937050,0.05923402,0.00155396,0.00167822,-0.00628123,0.00007938,0.000 05038,0.00005568,-0.00135306,-0.00207291,-0.00103088,0.00001116,0.0001 7635,0.00010236,0.00015309,-0.00045778,0.00001944,-0.00017611,0.000079 13,0.00013875,0.00003689,0.00018892,-0.00019727,0.00029247,-0.00014741 ,0.00006786,0.00006656,0.00002524,0.00003136,0.00000523,0.00001705,-0. 00003177,-0.00001155,-0.00000894,0.00000076,0.00000347,0.00000040,-0.0 0000720,-0.00000589,0.00000017,0.00000349,0.00003375,-0.00000565,-0.00 003631,0.,-0.00000018,-0.00000008,-0.00000022,-0.00000036,0.00000029,- 0.00021893,0.00000916,0.00024526,-0.00012557,-0.00001123,-0.00010406,0 .02561835,0.03503002,0.00766998,0.00102708,-0.01073777,-0.00001642,0.0 0002570,-0.00000043,0.00002721,-0.00000757,-0.00002360,0.00005413,0.00 006035,-0.00006058,0.00001400,0.00002462,0.00001837,-0.00001271,0.0000 0898,-0.00001003,0.00002460,0.00000636,0.00000521,0.00064132,0.0018556 1,0.00198180,-0.00003605,0.00001347,-0.00003625,0.00000714,0.00001117, -0.00000731,-0.00001362,-0.00002406,0.00001539,-0.00001893,-0.00005069 ,-0.00005637,-0.00008550,-0.00010485,-0.00040479,0.00098986,0.00076669 ,0.00031148,0.00001417,-0.00002325,0.00016755,-0.00234353,0.00130593,- 0.00150925,0.13870854,0.05811880,-0.26825178,-0.00097829,-0.00069775,0 .00182423,0.00006591,-0.00000082,0.00006643,-0.00002960,-0.00075160,-0 .00098703,-0.00086118,0.00019854,-0.00034000,0.00006143,-0.00018355,0. 00008608,-0.00015624,0.00008677,0.00001795,0.00005356,0.00006000,-0.00 015590,0.00020178,-0.00011258,0.00006840,0.00010900,0.00004608,0.00005 407,-0.00001244,0.00003054,-0.00003619,-0.00003456,-0.00000126,0.00000 638,0.00001375,-0.00000040,-0.00001544,-0.00000830,0.00000008,0.000005 48,0.00003004,-0.00002444,-0.00001434,0.00000175,0.00000073,-0.0000002 8,-0.00000099,-0.00000236,0.00000027,-0.00010270,-0.00000996,0.0001002 5,0.00004733,-0.00012484,0.00010345,-0.14298591,-0.06203709,0.27830376 ,0.00021262,-0.00018268,0.00008611,0.00000041,-0.00000341,0.00000269,- 0.00000299,0.00000081,0.00000250,-0.00001564,-0.00002481,0.00002970,-0 .00000210,-0.00000462,0.00000089,0.00000263,-0.00000216,0.00000132,-0. 00000470,-0.00000193,-0.00000106,0.00014116,-0.00032643,0.00043349,-0. 00018458,0.00001931,-0.00032337,-0.00000118,-0.00000214,0.00000147,0.0 0000142,0.00000504,-0.00000307,0.00000374,0.00000274,-0.00000194,0.000 00097,0.00002733,-0.00002054,0.00005119,0.00004446,0.00002681,-0.00000 459,-0.00001968,0.00001367,-0.00012170,0.00005090,-0.00011877,-0.00030 998,0.00005755,-0.00093714,-0.00124222,-0.00083573,-0.00101338,-0.0004 7119,0.00049724,0.00067111,-0.00069787,0.00171862,0.00096298,-0.257558 80,0.09685125,0.09454129,-0.01439638,0.00708296,0.00943206,0.00078900, 0.00379256,-0.00284987,0.00030036,-0.00039298,-0.00021509,0.00215314,0 .00186428,0.00089821,0.00000080,-0.00000083,-0.00000266,0.00000099,-0. 00000191,0.00000182,0.00000357,-0.00000106,-0.00000173,-0.00000134,0.0 0000016,0.00000150,0.00000118,-0.00000049,-0.00000050,-0.00000181,0.00 000165,0.,-0.00000045,-0.00000011,0.00000014,0.00000016,0.00000039,0.0 0000003,0.00003645,0.00003040,-0.00004456,-0.00000398,0.00000077,0.000 00857,-0.00023957,0.00033873,-0.00104424,0.27189953,-0.00001250,-0.000 17342,0.00001189,-0.00000083,0.00000198,-0.00000127,0.00000266,-0.0000 0072,-0.00000230,0.00001080,0.00000305,-0.00000538,0.00000203,0.000003 16,-0.00000091,-0.00000144,0.00000144,-0.00000184,0.00000322,0.0000017 5,0.00000024,0.00003836,-0.00010338,0.00016736,0.00000238,-0.00022183, 0.00018609,0.00000060,0.00000095,-0.00000073,-0.00000104,-0.00000343,0 .00000226,-0.00000182,-0.00000483,-0.00000015,-0.00001477,-0.00000213, -0.00000925,0.00000886,0.00004211,0.00002815,-0.00000044,0.00001042,-0 .00000080,-0.00012455,0.00002360,-0.00001464,0.00040139,0.00020479,-0. 00020883,-0.00185302,-0.00223119,-0.00058647,0.00063618,0.00031881,-0. 00036345,-0.00183334,0.00354788,0.00174345,0.09734578,-0.07994053,-0.0 3803351,0.01097227,-0.00122096,-0.00585875,0.00372972,0.00529978,0.002 57931,-0.00030841,-0.00056157,0.00033232,0.00172346,0.00513390,0.00138 429,0.00000617,0.00000233,0.00000362,-0.00000121,0.00000187,-0.0000025 7,-0.00000290,0.00000042,0.00000151,0.00000123,-0.00000018,-0.00000152 ,-0.00000089,0.00000008,0.00000087,0.00000150,-0.00000117,-0.00000066, 0.00000017,0.00000006,0.00000003,-0.00000014,-0.00000020,0.00000009,-0 .00001167,-0.00000272,0.00000615,-0.00000008,0.00000143,-0.00000696,-0 .00001766,0.00089469,0.00054182,-0.10813902,0.07270979,-0.00021726,0.0 0016220,0.00006722,0.00000068,-0.00000802,0.00000585,-0.00000924,0.000 00262,0.00000763,-0.00004758,-0.00001589,0.00002298,-0.00000646,-0.000 01232,0.00000204,0.00000526,-0.00000398,0.00000490,-0.00001206,-0.0000 0493,-0.00000238,-0.00002935,0.00005534,0.00026293,-0.00001938,0.00003 586,-0.00034665,-0.00000250,-0.00000497,0.00000367,0.00000393,0.000012 26,-0.00000791,0.00000620,0.00001353,-0.00000023,0.00005250,0.00002303 ,0.00002466,-0.00005701,0.00000814,-0.00003518,-0.00000518,-0.00005037 ,0.00002366,-0.00007871,-0.00005735,0.00020481,-0.00004637,0.00017829, -0.00068657,0.00048649,-0.00096129,0.00084647,-0.00090577,0.00040866,0 .00064664,0.02683977,-0.01167144,-0.00633972,0.09528431,-0.03805351,-0 .10199314,-0.01849709,0.00803307,0.01077383,-0.00242806,0.00246999,-0. 00172770,-0.00044549,0.00025644,-0.00083953,-0.00015936,0.00175534,-0. 00552959,-0.00001973,-0.00000659,-0.00001315,0.00000413,-0.00000732,0. 00000772,0.00001038,-0.00000169,-0.00000395,-0.00000437,0.00000059,0.0 0000457,0.00000273,-0.00000018,-0.00000242,-0.00000356,0.00000422,0.00 000028,-0.00000092,-0.00000043,0.00000012,0.00000046,0.00000086,-0.000 00021,0.00006226,0.00000130,-0.00001311,0.00000016,-0.00000037,0.00000 169,-0.00101172,0.00011156,-0.00050014,-0.10023667,0.03883299,0.104475 09,-0.00004907,0.00002289,-0.00003449,-0.00000015,0.00000311,-0.000002 46,0.00000287,-0.00000083,-0.00000240,0.00001424,0.00001432,-0.0000191 0,0.00000172,0.00000363,-0.00000046,-0.00000171,0.00000145,-0.00000161 ,0.00000352,0.00000153,0.00000050,-0.00030822,0.00005973,-0.00036170,- 0.00000159,0.00029719,-0.00021945,0.00000092,0.00000143,-0.00000090,-0 .00000116,-0.00000371,0.00000244,-0.00000279,-0.00000332,0.00000026,-0 .00000831,-0.00001300,0.00000077,-0.00002529,0.00002360,0.00000501,0.0 0000305,0.00001137,0.00000016,0.00005276,0.00003217,-0.00007694,0.0000 1377,0.00002733,0.00004350,0.00073067,-0.00012688,-0.00066973,0.000171 74,-0.00214581,0.00097718,-0.00150936,0.00470669,-0.00174499,0.0079101 0,0.00117914,-0.02227809,-0.06514069,0.00566852,0.05331213,-0.00173430 ,-0.00189515,0.02685866,-0.00354638,0.00436281,0.00072716,-0.00065215, 0.00007707,-0.00024703,0.00000368,0.00000205,0.00000362,-0.00000119,0. 00000195,-0.00000228,-0.00000328,0.00000075,0.00000138,0.00000135,-0.0 0000019,-0.00000148,-0.00000104,0.00000019,0.00000069,0.00000108,-0.00 000135,-0.00000006,0.00000025,0.00000012,0.,-0.00000015,-0.00000026,0. 00000004,-0.00002824,-0.00001493,0.00002382,0.00000324,0.00000311,-0.0 0001381,-0.00000888,-0.00001296,-0.00001017,0.00003054,-0.00213767,0.0 0003097,0.06406562,0.00006590,-0.00000214,0.00001018,0.00000042,-0.000 00209,0.00000126,-0.00000209,0.00000056,0.00000171,-0.00001027,-0.0000 1142,0.00001398,-0.00000143,-0.00000308,0.00000029,0.00000153,-0.00000 121,0.00000084,-0.00000320,-0.00000115,-0.00000086,0.00013593,-0.00032 406,0.00009622,0.00020373,0.00043921,0.00013187,-0.00000065,-0.0000015 6,0.00000120,0.00000101,0.00000326,-0.00000201,0.00000237,0.00000274,0 .00000007,0.00000668,0.00001157,-0.00000435,0.00002184,0.00001380,-0.0 0000001,0.00000062,-0.00001174,0.00000869,-0.00011485,-0.00000351,0.00 004160,-0.00002898,-0.00000239,-0.00003305,-0.00049876,0.00033892,0.00 045157,-0.00186103,-0.00277443,-0.00104364,0.00489864,0.00506524,0.002 19053,-0.00285804,0.00312724,0.01301940,0.00581952,-0.04277895,0.01915 325,0.00198235,0.00354200,-0.01133633,0.00409257,0.00380327,0.00015051 ,0.00022611,-0.00067451,-0.00000508,-0.00000198,-0.00000170,-0.0000027 5,0.00000079,-0.00000149,0.00000163,0.00000243,-0.00000051,-0.00000101 ,-0.00000098,0.00000010,0.00000108,0.00000079,-0.00000023,-0.00000051, -0.00000134,0.00000117,0.00000044,-0.00000033,-0.00000013,0.00000012,0 .00000009,0.00000026,0.,0.00002062,0.00001054,-0.00001901,0.00000183,- 0.00000009,0.00000726,0.00000913,-0.00001751,-0.00001037,-0.00219924,- 0.00320545,-0.00076946,-0.00973710,0.03361534,-0.00005804,0.00006371,- 0.00011411,-0.00000074,0.00000556,-0.00000411,0.00000589,-0.00000163,- 0.00000495,0.00002544,0.00002523,-0.00003207,0.00000408,0.00000756,-0. 00000108,-0.00000367,0.00000327,-0.00000313,0.00000774,0.00000341,0.00 000129,-0.00027601,0.00010961,-0.00024310,0.00035690,-0.00013374,0.000 26805,0.00000151,0.00000306,-0.00000223,-0.00000254,-0.00000802,0.0000 0510,-0.00000561,-0.00000744,0.00000057,-0.00001754,-0.00002366,-0.000 00116,-0.00002190,0.00000378,0.00001710,0.00000604,0.00002529,-0.00000 950,-0.00000262,0.00004327,-0.00007579,0.00003401,0.00000426,0.0000096 0,0.00066372,-0.00021008,-0.00033458,-0.00077546,-0.00018476,0.0001066 3,-0.00230200,0.00223394,0.00035331,0.00524823,-0.00007602,-0.01327323 ,0.05427988,0.01886109,-0.33586768,-0.00071431,0.00159998,-0.00580817, 0.00190298,-0.00026525,0.00125381,-0.00039183,0.00001741,0.00052698,0. 00000770,0.00000446,0.00000746,-0.00000234,0.00000409,-0.00000457,-0.0 0000678,0.00000143,0.00000302,0.00000273,-0.00000036,-0.00000298,-0.00 000211,0.00000044,0.00000141,0.00000290,-0.00000285,-0.00000062,0.0000 0062,0.00000022,-0.00000011,-0.00000029,-0.00000059,0.00000008,-0.0000 4758,-0.00003024,0.00004557,0.00000246,0.00000198,-0.00001378,0.000015 58,-0.00001050,-0.00000951,-0.00024736,-0.00067853,0.00085626,-0.05764 126,-0.02141412,0.35274782,-0.00010328,0.00005370,-0.00009305,-0.00000 028,0.00000469,-0.00000383,0.00000574,-0.00000171,-0.00000465,0.000028 33,0.00002118,-0.00003286,0.00000365,0.00000701,-0.00000148,-0.0000032 2,0.00000259,-0.00000310,0.00000739,0.00000290,0.00000134,-0.00001604, 0.00003943,-0.00005898,0.00035568,0.00006137,0.00030115,0.00000160,0.0 0000318,-0.00000223,-0.00000235,-0.00000754,0.00000497,-0.00000509,-0. 00000719,0.00000113,-0.00001880,-0.00002020,-0.00000314,-0.00000591,-0 .00001196,0.00001572,0.00000470,0.00002624,-0.00001186,-0.00001093,0.0 0002750,-0.00001020,-0.00010333,0.00004027,-0.00023688,-0.00049118,0.0 0005727,0.00091779,-0.00043265,-0.00155246,-0.00076146,0.00062766,0.00 376533,-0.00273827,0.00023015,-0.00028136,-0.00059419,0.00230587,0.001 61166,0.00088566,-0.00040464,0.00170467,-0.00079164,-0.26712246,0.0954 5645,0.09350471,-0.01281700,0.00658088,0.00926074,0.00000742,0.0000041 5,0.00000692,-0.00000231,0.00000397,-0.00000458,-0.00000647,0.00000148 ,0.00000278,0.00000248,-0.00000034,-0.00000275,-0.00000189,0.00000034, 0.00000122,0.00000237,-0.00000243,-0.00000041,0.00000060,0.00000033,-0 .00000001,-0.00000031,-0.00000047,0.00000015,-0.00005018,-0.00002050,0 .00004609,0.00000072,0.00000076,-0.00000754,0.00000757,0.00000354,0.00 000600,-0.00026551,-0.00040211,0.00001536,0.00006930,0.00029308,-0.000 02227,0.27812223,0.00009425,-0.00002121,0.00011166,-0.00000004,-0.0000 0288,0.00000227,-0.00000359,0.00000101,0.00000273,-0.00001835,-0.00001 324,0.00001718,-0.00000229,-0.00000452,0.00000085,0.00000186,-0.000001 07,0.00000172,-0.00000560,-0.00000137,-0.00000168,0.00004278,-0.000030 29,0.00011437,0.00017077,0.00048759,-0.00001870,-0.00000077,-0.0000030 0,0.00000245,0.00000162,0.00000523,-0.00000354,0.00000386,0.00000501,- 0.00000032,0.00000983,0.00001537,0.00000101,0.00000156,0.00000680,-0.0 0000996,-0.00000284,-0.00001579,0.00000684,0.00003421,-0.00000464,-0.0 0001036,-0.00002368,-0.00019416,0.00005961,0.00041520,-0.00003773,-0.0 0054100,-0.00183621,-0.00294773,-0.00045171,0.00370359,0.00547428,0.00 271899,-0.00030164,-0.00044942,0.00030236,0.00187512,0.00477247,0.0014 1339,-0.00270102,0.00381393,0.00220419,0.09562478,-0.07752514,-0.03529 859,0.01077055,-0.00050183,-0.00562967,-0.00000439,-0.00000307,-0.0000 0452,0.00000139,-0.00000259,0.00000279,0.00000399,-0.00000081,-0.00000 159,-0.00000150,0.00000015,0.00000163,0.00000108,-0.00000027,-0.000000 70,-0.00000132,0.00000153,0.00000033,-0.00000055,-0.00000056,0.0000000 6,0.00000017,0.00000034,-0.00000014,0.00002793,0.00002656,-0.00003826, -0.00000032,0.00000010,0.00000396,-0.00001239,0.00000301,-0.00000151,- 0.00040724,-0.00087340,-0.00018304,0.00005479,0.00062991,0.00016527,-0 .10535571,0.07063067,-0.00008759,0.00000245,-0.00002282,0.00000032,0.0 0000145,-0.00000143,0.00000199,-0.00000070,-0.00000143,0.00001252,0.00 000682,-0.00001166,0.00000090,0.00000229,-0.00000067,-0.00000095,0.000 00032,-0.00000107,0.00000229,0.00000066,0.00000045,0.00003288,-0.00002 781,-0.00002074,-0.00026834,0.00023576,-0.00010251,0.00000085,0.000001 23,-0.00000068,-0.00000072,-0.00000227,0.00000161,-0.00000142,-0.00000 225,0.00000041,-0.00000724,-0.00000599,-0.00000145,-0.00000263,-0.0000 0349,0.00000529,0.00000094,0.00000949,-0.00000413,0.00003272,0.0000123 6,-0.00000734,-0.00016221,0.00009498,-0.00021952,-0.00064037,0.0001961 4,0.00077209,0.00105753,-0.00125328,0.00099880,-0.00232544,0.00261130, -0.00217301,-0.00043768,0.00022030,-0.00054163,-0.00026218,0.00190379, -0.00541432,0.02654602,-0.01108645,-0.00742159,0.09245108,-0.03466552, -0.09889677,-0.01804493,0.00755748,0.01132050,0.00000253,0.00000129,0. 00000219,-0.00000082,0.00000147,-0.00000164,-0.00000214,0.00000053,0.0 0000076,0.00000076,-0.00000010,-0.00000086,-0.00000051,0.00000004,0.00 000034,0.00000031,-0.00000065,0.00000012,0.00000016,0.00000017,0.00000 007,-0.00000012,-0.00000010,0.00000007,-0.00002193,-0.00000162,0.00001 130,0.00000018,0.00000012,-0.00000317,-0.00000111,0.00000520,0.0000128 4,-0.00001450,-0.00019065,0.00013108,0.00139833,-0.00051790,-0.0002883 4,-0.09936158,0.03575842,0.10103785,0.00070626,0.00004891,-0.00011313, 0.00000572,-0.00001505,0.00000912,-0.00002141,0.00000609,0.00001730,-0 .00006440,-0.00020453,0.00021478,-0.00001112,-0.00002110,0.00000144,0. 00001147,-0.00001172,0.00001195,-0.00002710,-0.00001106,-0.00000369,-0 .00020951,-0.00032923,0.00055992,-0.00036340,0.00006684,0.00002306,-0. 00000364,-0.00001117,0.00000788,0.00000909,0.00002781,-0.00001778,0.00 003267,0.00001553,0.00000021,-0.00005187,0.00014028,-0.00004907,0.0000 1541,0.00002892,-0.00001440,-0.00001373,-0.00007120,0.00001708,-0.0006 1243,0.00017594,-0.00077960,0.00001393,0.00002687,-0.00008130,0.000016 37,-0.00177174,0.00088139,0.00055897,0.00022555,-0.00109061,-0.0006047 0,-0.00203760,0.02692115,-0.00349492,0.00441589,0.00111409,-0.00097525 ,0.00021285,-0.00023212,-0.00104826,0.00439873,-0.00205863,0.00728104, 0.00148091,-0.02242733,-0.06518528,0.00445051,0.05410094,-0.00000198,- 0.00002293,-0.00001842,0.00000711,-0.00001241,0.00001580,0.00002543,-0 .00000676,-0.00001311,-0.00000816,0.00000083,0.00000990,0.00000886,-0. 00000365,-0.00000302,-0.00001743,0.00001100,0.00000960,-0.00000218,-0. 00000141,0.00000007,0.00000103,0.00000192,-0.00000045,0.00021719,0.000 43660,-0.00037033,0.00000730,-0.00001008,0.00002706,0.00007139,-0.0000 4428,-0.00001991,-0.00010496,-0.00002036,0.00143481,-0.00005509,-0.000 46826,-0.00002433,0.00008193,-0.00216115,0.00010289,0.06378504,-0.0002 1666,0.00013788,0.00024465,-0.00000856,0.00001193,-0.00000557,0.000019 55,-0.00000560,-0.00001635,-0.00010449,0.00023187,-0.00013141,0.000010 59,0.00001422,0.00000259,-0.00000879,0.00000987,-0.00000962,0.00002220 ,0.00001186,-0.00000006,0.00072425,-0.00009170,-0.00023337,0.00009224, -0.00024675,-0.00003912,0.00000088,0.00000653,-0.00000457,-0.00000766, -0.00002313,0.00001408,-0.00003265,-0.00001519,-0.00000031,0.00016323, -0.00015066,0.00004234,0.00000112,0.00001578,0.00002743,0.00000045,0.0 0005704,-0.00000568,0.00001296,-0.00025381,0.00027514,-0.00045929,0.00 022598,-0.00002396,-0.00104558,-0.00272387,-0.00046988,0.00001770,0.00 051107,0.00071243,0.00141911,0.00460385,-0.01124208,0.00430882,0.00382 082,0.00028022,0.00003959,-0.00063833,-0.00012224,0.00449928,0.0049984 9,0.00193443,-0.00251341,0.00235740,0.01339243,0.00437029,-0.04231106, 0.01813969,-0.00002037,0.00002401,0.00001804,-0.00000619,0.00000891,-0 .00001317,-0.00002397,0.00000662,0.00001394,0.00000737,-0.00000083,-0. 00000928,-0.00001039,0.00000477,0.00000247,0.00002349,-0.00001054,-0.0 0001526,0.00000157,0.00000069,0.00000005,-0.00000089,-0.00000167,0.000 00027,0.00017144,-0.00071069,0.00062341,-0.00000688,0.00000141,-0.0000 2052,-0.00006371,-0.00008643,-0.00002892,0.00014929,0.00034808,-0.0005 7945,-0.00045679,-0.00079286,-0.00012611,-0.00209616,-0.00324741,-0.00 086034,-0.00896570,0.03392502,-0.00024125,0.00001897,0.00005872,0.0000 0392,-0.00000213,-0.00000117,-0.00000503,0.00000134,0.00000404,0.00007 100,-0.00015405,0.00008045,-0.00000054,-0.00000130,-0.00000210,0.00000 162,0.00000042,0.00000241,-0.00000538,-0.00000149,-0.00000069,-0.00193 907,0.00119652,-0.00016895,-0.00021067,0.00008714,-0.00008749,0.000000 13,-0.00000258,0.00000154,0.00000215,0.00000530,-0.00000333,0.00001757 ,-0.00000438,0.00000709,-0.00010994,0.00003602,-0.00002240,0.00001482, 0.00003036,0.00000291,-0.00000393,-0.00000189,0.00000418,-0.00003112,- 0.00015416,0.00026841,0.00019093,0.00002434,-0.00003454,-0.00059184,0. 00012461,-0.00116547,0.00036587,-0.00001430,-0.00052335,0.00142022,0.0 0105635,-0.00708372,0.00188866,-0.00006052,0.00105545,-0.00008452,-0.0 0016505,0.00052912,-0.00215425,0.00210690,0.00055840,0.00475027,0.0003 0872,-0.01328530,0.05525046,0.01766418,-0.33582610,0.00001587,-0.00001 096,-0.00000108,0.00000033,-0.00000241,0.00000248,0.00000687,-0.000001 77,-0.00000439,-0.00000117,-0.00000018,0.00000217,0.00000348,-0.000002 05,0.00000031,-0.00000931,0.00000361,0.00000708,-0.00000053,-0.0000005 1,-0.00000002,0.00000016,0.00000048,-0.00000012,-0.00010524,0.00035348 ,-0.00005533,0.00000483,0.00000368,-0.00000292,-0.00001969,-0.00000767 ,-0.00000649,-0.00004885,0.00014903,-0.00035310,-0.00005310,-0.0001272 7,-0.00009838,-0.00021397,-0.00070270,0.00084452,-0.05818053,-0.021749 91,0.35531288,0.00004227,-0.00001864,-0.00001068,-0.00137216,0.0010531 1,-0.00022163,0.00015416,-0.00191328,-0.00139919,0.00108357,-0.0000332 0,-0.00154633,-0.00001129,-0.00000040,-0.00001670,0.00005096,-0.000027 38,0.00003271,-0.00005548,-0.00001935,0.00000939,0.00017709,0.00013232 ,-0.00016005,-0.00000391,0.00000232,-0.00000331,-0.00000038,-0.0000223 2,0.00001694,0.00002599,0.00006692,-0.00004473,0.00019224,0.00013247,- 0.00025694,-0.00201755,-0.00026242,-0.00245098,0.00003092,-0.00005593, 0.00043919,0.00002807,0.00004640,0.00001117,-0.00024026,-0.00001510,-0 .00001297,0.00002142,0.00000146,-0.00003910,0.00005158,-0.00002936,0.0 0007212,0.00000540,-0.00000335,0.00000428,0.00001340,-0.00000187,0.000 00609,-0.00000665,0.00000351,-0.00000433,0.00000247,-0.00000128,-0.000 00072,-0.00000546,0.00000333,-0.00000583,0.00000375,-0.00000155,0.0000 0161,-0.00000859,0.00000304,0.00000118,-0.01371289,0.01316370,-0.00963 849,-0.20301411,0.12872680,-0.08295229,0.00498101,-0.00169731,0.002952 07,0.00163540,0.00135842,0.00179510,-0.00030774,-0.00061581,0.00034954 ,0.00016064,0.00211225,0.00410029,-0.00000229,-0.00000443,-0.00000155, 0.00000251,-0.00001850,-0.00000034,0.00036205,-0.00065477,-0.00003339, 0.00010599,0.00005189,-0.00003474,0.00001067,-0.00000164,-0.00000062,0 .00000102,-0.00000023,0.00000097,-0.00000057,0.00000050,-0.00000115,-0 .00000106,0.00000085,-0.00000036,0.00000814,-0.00000773,0.00000329,0.2 1130646,0.00001572,-0.00002791,0.00001005,0.00035329,0.00003084,0.0002 1266,-0.00185336,-0.00229602,-0.00171300,-0.00108324,-0.00034686,0.002 21536,-0.00005640,0.00008326,0.00003766,-0.00000646,0.00000446,0.00000 950,-0.00004173,-0.00000622,-0.00000260,-0.00003825,-0.00000799,0.0000 3646,0.00000070,-0.00000062,0.00000059,-0.00001868,-0.00002722,-0.0000 0147,0.00002943,-0.00003305,0.00001281,0.00043193,0.00036281,-0.000672 61,-0.00116178,-0.00362602,-0.00000468,0.00008371,-0.00003871,0.000558 09,0.00003033,0.00003009,0.00004637,-0.00013058,-0.00004462,0.00003398 ,-0.00001181,-0.00000952,0.00002654,-0.00001923,-0.00000738,-0.0000078 1,-0.00000102,0.00000084,-0.00000103,-0.00000386,0.00000405,-0.0000027 8,0.00000159,-0.00000128,0.00000211,-0.00000084,0.00000022,-0.00000051 ,0.00000166,-0.00000092,0.00000156,-0.00000070,0.00000024,-0.00000086, 0.00000212,-0.00000230,0.00000185,0.00559390,-0.00106639,0.00192082,0. 12901871,-0.13545086,0.07323772,0.00699707,-0.00096512,0.00232010,0.00 126387,0.00346673,0.00244807,-0.00081040,-0.00053345,-0.00035071,0.002 57704,0.00465410,0.00044576,-0.00000047,-0.00000065,0.00000112,0.00001 309,0.00000187,0.00000462,-0.00035330,-0.00013877,0.00002799,-0.000013 85,-0.00001224,-0.00000338,0.00000448,0.00000752,0.00000697,-0.0000000 3,0.00000018,-0.00000064,0.00000019,-0.00000006,0.00000024,0.00000040, -0.00000014,0.00000028,-0.00000106,0.00000140,0.00000040,-0.14096671,0 .13632645,-0.00008303,0.00000987,0.00006488,0.00172901,-0.00093096,0.0 0010126,-0.00152952,-0.00164307,0.00285911,0.00125201,0.00022720,-0.00 350619,0.00004557,0.00003005,0.00004617,-0.00007027,0.00005589,-0.0000 5022,0.00007498,0.00002718,-0.00001262,-0.00021523,-0.00021718,0.00022 884,0.00000802,-0.00000522,0.00000726,-0.00000188,0.00002305,-0.000017 71,-0.00002225,-0.00010353,0.00007679,-0.00030270,0.00013119,-0.000234 38,-0.00037871,-0.00134434,0.00004320,-0.00022439,0.00020068,0.0003299 8,0.00005779,-0.00000330,0.00008284,0.00016367,-0.00002006,-0.00010835 ,-0.00003615,-0.00000835,0.00009031,-0.00008714,0.00004713,-0.00007714 ,-0.00001128,0.00000741,-0.00000950,-0.00002993,0.00001002,-0.00001469 ,0.00001374,-0.00000843,0.00001220,-0.00000658,0.00000272,0.00000006,0 .00001221,-0.00000728,0.00001169,-0.00000674,0.00000283,-0.00000351,0. 00001695,-0.00000816,-0.00000097,0.01119211,-0.00998638,0.01262747,-0. 08387495,0.07372902,-0.10224467,-0.02079577,0.01609962,-0.00706887,0.0 0202969,0.00232688,-0.00442862,0.00088917,-0.00066559,-0.00072519,0.00 273099,0.00124926,-0.00141808,0.00000383,0.00000562,0.00000171,0.00000 361,0.00002059,0.00000689,-0.00033306,0.00070329,-0.00047040,-0.000177 01,-0.00011681,0.00006787,-0.00000474,0.00000542,0.00000725,-0.0000016 4,0.00000094,-0.00000260,0.00000120,-0.00000087,0.00000242,0.00000210, -0.00000117,0.00000053,-0.00001271,0.00001424,-0.00000546,0.08903818,- 0.08070246,0.10392574,0.00000069,0.00000037,-0.00000135,-0.00070956,-0 .00015185,0.00191802,0.00149225,-0.00302737,-0.00020161,0.00007244,-0. 00005575,-0.00009847,0.00000312,-0.00000747,-0.00000589,-0.00000001,0. 00000130,-0.00000271,0.00001431,0.00000157,0.00000605,0.00000305,0.000 00602,0.00000250,0.00000029,-0.00000024,0.00000031,0.00000399,0.000005 86,-0.00000325,-0.00001450,-0.00000106,0.00000211,-0.00002071,-0.00000 998,-0.00001657,-0.00008936,-0.00003657,-0.00010932,-0.00001900,-0.000 01090,0.00002223,0.00000077,-0.00000215,-0.00000107,0.00000849,-0.0000 1405,-0.00001146,0.00000041,-0.00000245,0.00000483,0.00000107,-0.00000 101,0.00000332,-0.00000044,0.00000032,-0.00000044,-0.00000194,0.000000 88,-0.00000050,0.00000073,-0.00000059,0.00000089,-0.00000047,0.0000002 0,-0.00000011,0.00000063,-0.00000036,0.00000042,-0.00000010,0.00000009 ,-0.00000026,0.00000054,-0.00000037,0.00000044,-0.00116104,-0.00003091 ,0.00023148,-0.00215950,0.00462155,-0.00069718,0.00657469,0.00599008,- 0.02085282,-0.05570958,0.00165203,0.03139857,0.00174997,-0.00878231,0. 02414064,-0.00122431,0.00433589,0.00180220,0.00000100,0.00000036,0.000 00017,-0.00000469,-0.00001258,-0.00000513,0.00002886,-0.00003506,-0.00 000317,0.00003834,0.00002926,-0.00002494,0.00000092,0.,0.00000072,-0.0 0000004,0.00000006,-0.00000019,0.00000006,-0.00000002,0.00000010,0.000 00010,-0.00000003,0.00000004,-0.00000006,0.00000005,0.00000012,0.00030 268,0.00021451,-0.00097291,0.05071790,-0.00000110,-0.00000028,0.000000 53,0.00036267,0.00025554,-0.00066627,-0.00285554,-0.00161744,-0.001618 41,-0.00008220,-0.00008467,0.00007628,0.00000346,0.00000489,0.00000243 ,-0.00000744,-0.00000047,-0.00000387,0.00000692,0.00000071,0.00000017, -0.00001580,-0.00000170,0.00001316,0.00000031,-0.00000026,0.00000026,- 0.00000055,0.00000639,-0.00000546,-0.00000049,-0.00001659,0.00000646,- 0.00000676,-0.00002005,-0.00004192,-0.00007140,-0.00019025,-0.00004070 ,-0.00000634,-0.00001811,0.00002675,-0.00001034,-0.00000611,-0.0000079 8,0.00000566,-0.00001464,0.00001211,-0.00000190,-0.00000247,0.00000635 ,-0.00000463,0.00000026,-0.00000575,-0.00000044,0.00000032,-0.00000038 ,-0.00000124,0.00000063,-0.00000046,0.00000054,-0.00000041,0.00000054, -0.00000028,0.00000012,0.00000002,0.00000050,-0.00000029,0.00000046,-0 .00000027,0.00000009,-0.00000016,0.00000061,-0.00000039,0.00000002,0.0 0011936,-0.00093089,-0.00067279,0.00492220,0.00179724,0.00206639,-0.00 347581,-0.00042022,0.01684092,0.00192152,-0.06574707,0.08649426,0.0001 6388,0.00530985,-0.00966716,0.00409197,0.00470736,0.00091124,0.0000001 2,0.00000068,0.00000014,0.00000016,0.00000712,-0.00000195,-0.00002834, 0.00002728,-0.00001349,0.00000290,-0.00000903,0.00000273,-0.00000019,0 .00000112,0.00000090,-0.00000005,0.00000005,-0.00000012,0.00000006,-0. 00000002,0.00000010,0.00000011,-0.00000002,0.00000004,-0.00000049,0.00 000064,-0.00000021,-0.00021256,-0.00007288,0.00069688,-0.00263849,0.05 963214,0.00000997,0.00000001,-0.00000875,0.00052296,0.00013287,-0.0009 6167,-0.00064785,-0.00136226,0.00087241,0.00000215,0.00006310,-0.00019 588,-0.00000562,-0.00001697,-0.00000406,0.00000653,-0.00001119,0.00000 931,-0.00002511,-0.00001020,-0.00000763,0.00001401,0.00001999,-0.00002 298,-0.00000169,0.00000105,-0.00000153,-0.00000781,-0.00000442,0.00000 358,0.00002510,0.00002583,-0.00001051,0.00003973,0.00002090,-0.0000200 6,-0.00008713,-0.00007200,0.00008600,0.00000005,-0.00002593,-0.0000128 3,0.00000788,0.00000032,-0.00000736,-0.00002552,0.00000557,0.00004336, 0.00000266,0.00000382,-0.00001812,0.00001014,-0.00000401,0.00000178,0. 00000237,-0.00000154,0.00000210,0.00000748,-0.00000290,0.00000342,-0.0 0000307,0.00000199,-0.00000323,0.00000173,-0.00000075,0.00000028,-0.00 000276,0.00000164,-0.00000232,0.00000110,-0.00000060,0.00000095,-0.000 00333,0.00000160,-0.00000077,-0.00025020,-0.00038749,0.00036384,-0.001 48735,0.00252428,0.00084142,0.00501521,0.00184997,-0.00924712,0.030594 10,0.08696095,-0.31884349,-0.00027526,0.00448987,-0.00997383,0.0024746 3,0.00051250,0.00205202,-0.00000246,-0.00000048,-0.00000053,0.00000642 ,0.00002222,0.00000436,-0.00000108,-0.00004832,0.00002911,-0.00001001, -0.00001753,0.00001465,-0.00000104,-0.00000003,-0.00000180,0.00000028, -0.00000020,0.00000068,-0.00000023,0.00000018,-0.00000048,-0.00000043, 0.00000027,-0.00000011,0.00000176,-0.00000170,0.00000050,0.00020687,0. 00001048,-0.00030172,-0.03519100,-0.09350756,0.33490969,0.00000449,0.0 0000086,-0.00000541,0.00017112,-0.00204455,-0.00136710,-0.00147335,0.0 0100737,-0.00021402,-0.00002611,-0.00002819,-0.00000187,-0.00000215,-0 .00001347,0.00000223,0.00000586,-0.00000613,0.00000737,-0.00001088,-0. 00000778,0.00000067,0.00000165,0.00000748,-0.00000807,-0.00000099,0.00 000060,-0.00000092,-0.00000401,-0.00000276,0.00000366,0.00000612,0.000 03181,-0.00001425,0.00000971,0.00006660,-0.00008898,0.00029249,-0.0000 7972,0.00026307,-0.00001007,-0.00000412,-0.00002058,0.00000778,-0.0000 0688,0.00000682,-0.00000269,0.00000880,0.00002490,0.00000013,0.0000028 9,-0.00001178,0.00000595,-0.00000083,-0.00000178,0.00000140,-0.0000009 0,0.00000126,0.00000455,-0.00000194,0.00000227,-0.00000182,0.00000119, -0.00000206,0.00000109,-0.00000046,0.00000024,-0.00000166,0.00000098,- 0.00000131,0.00000055,-0.00000033,0.00000060,-0.00000190,0.00000086,-0 .00000068,0.00165126,0.00137702,0.00147102,-0.00031761,-0.00059977,0.0 0038977,0.00050100,0.00236645,0.00410222,-0.01272519,0.01271492,-0.011 15395,-0.20387281,0.12825444,-0.08053545,0.00403267,-0.00121600,0.0031 7156,-0.00000112,-0.00000051,0.00000005,-0.00000221,-0.00000187,-0.000 01121,-0.00000016,-0.00006164,-0.00000349,-0.00000288,-0.00000014,0.00 000893,-0.00000118,-0.00000032,-0.00000140,0.00000016,-0.00000011,0.00 000043,-0.00000012,0.00000011,-0.00000028,-0.00000023,0.00000015,-0.00 000005,0.00000085,-0.00000062,0.00000013,-0.00002675,-0.00002190,-0.00 008124,0.00010170,-0.00217080,-0.00090020,0.21168008,-0.00001125,-0.00 000424,0.00001151,-0.00208863,-0.00235230,-0.00172971,0.00046969,-0.00 016901,0.00007095,-0.00002268,-0.00018536,0.00019945,-0.00001146,0.000 00996,-0.00000395,-0.00000962,0.00000711,-0.00000335,0.00002701,0.0000 0829,0.00001335,-0.00001257,-0.00001450,0.00001599,0.00000122,-0.00000 085,0.00000114,0.00000664,0.00000790,-0.00000667,-0.00002429,-0.000013 08,0.00000320,-0.00002482,-0.00003286,-0.00004516,0.00039314,0.0002023 1,-0.00030706,0.00005061,-0.00001115,0.00008423,-0.00002120,-0.0000105 2,0.00001408,-0.00001034,-0.00001119,-0.00002880,-0.00000238,-0.000003 65,0.00001766,-0.00001149,0.00000476,-0.00000115,-0.00000175,0.0000012 1,-0.00000157,-0.00000569,0.00000219,-0.00000288,0.00000235,-0.0000015 6,0.00000270,-0.00000138,0.00000053,-0.00000026,0.00000223,-0.00000130 ,0.00000184,-0.00000089,0.00000042,-0.00000069,0.00000268,-0.00000136, 0.00000045,0.00106617,0.00336309,0.00275906,-0.00074437,-0.00055113,-0 .00034299,0.00263987,0.00544960,0.00059016,0.00390138,-0.00115848,0.00 310737,0.12779141,-0.13318387,0.07183801,0.00819913,-0.00154525,0.0021 3070,0.00000235,-0.00000032,0.00000019,-0.00000499,-0.00002481,-0.0000 1552,0.00002662,-0.00003498,-0.00006822,-0.00002381,0.00000703,0.00001 848,0.00000135,0.00000108,0.00000195,-0.00000020,0.00000021,-0.0000005 3,0.00000020,-0.00000012,0.00000039,0.00000037,-0.00000018,0.00000012, -0.00000143,0.00000165,-0.00000051,-0.00002191,-0.00009733,-0.00001570 ,-0.00202224,-0.00263370,-0.00117412,-0.13953711,0.13296517,0.00002316 ,0.00000219,-0.00002321,-0.00129727,-0.00176352,0.00266123,0.00124388, -0.00077829,0.00028702,-0.00012519,0.00038501,-0.00066970,-0.00001386, -0.00004444,-0.00000576,0.00002999,-0.00001537,0.00001967,-0.00004072, -0.00001748,-0.00000846,0.00003279,0.00002635,-0.00002687,-0.00000239, 0.00000149,-0.00000218,-0.00001279,-0.00001706,0.00001382,0.00002044,0 .00005872,-0.00003512,0.00003988,0.00015216,0.00001900,-0.00096483,0.0 0040338,0.00077741,-0.00009060,-0.00005566,0.00001520,0.00003604,-0.00 000475,-0.00001300,-0.00001204,0.00000274,0.00005897,0.00000614,0.0000 0638,-0.00003338,0.00002049,-0.00000605,0.00000743,0.00000341,-0.00000 222,0.00000299,0.00001165,-0.00000446,0.00000571,-0.00000475,0.0000030 1,-0.00000494,0.00000261,-0.00000113,0.00000037,-0.00000423,0.00000249 ,-0.00000351,0.00000170,-0.00000088,0.00000128,-0.00000516,0.00000251, -0.00000088,0.00232663,0.00224253,-0.00499427,0.00079521,-0.00060983,- 0.00070922,0.00337522,0.00102927,-0.00097746,0.01305210,-0.01088775,0. 01142598,-0.07937025,0.07115844,-0.10219319,-0.02250880,0.01694567,-0. 00673353,-0.00000315,-0.00000088,0.00000034,-0.00000965,-0.00000045,-0 .00001189,-0.00017653,-0.00005527,0.00004918,0.00002305,0.00003832,-0. 00001457,-0.00000210,-0.00000116,-0.00000359,0.00000045,-0.00000029,0. 00000101,-0.00000037,0.00000031,-0.00000074,-0.00000067,0.00000044,-0. 00000022,0.00000307,-0.00000324,0.00000105,-0.00007963,-0.00001555,0.0 0005764,-0.00131338,-0.00093497,0.00039779,0.08500359,-0.07715558,0.10 075321,-0.00002594,-0.00000521,0.00005013,-0.00200583,-0.00022034,-0.0 0282388,0.00003879,-0.00000892,-0.00002920,0.00093665,-0.00030412,-0.0 0031721,-0.02792593,0.01289483,-0.01184355,-0.00189629,-0.00189165,0.0 0413592,-0.00076891,-0.00011768,-0.00044206,-0.00007478,-0.00020649,0. 00006052,0.00000429,-0.00000260,0.00000379,-0.00121001,-0.00042429,-0. 00085551,0.00193752,0.00150853,-0.00083095,-0.20673352,0.12053957,-0.0 4955558,-0.00026071,0.00212501,0.00094177,0.00004268,-0.00022802,-0.00 004279,0.00005185,0.00013399,0.00010773,0.00017612,0.00014356,-0.00000 392,-0.00004365,0.00000695,0.00003078,0.00002053,0.00002445,-0.0001034 0,-0.00000603,0.00000376,-0.00000529,-0.00001748,0.00000203,-0.0000064 7,0.00000727,-0.00000423,0.00000555,-0.00000251,0.00000160,-0.00000025 ,0.00000632,-0.00000402,0.00000675,-0.00000313,0.00000214,-0.00000333, 0.00000830,-0.00000479,0.00000392,0.00011201,0.00024125,0.00004817,-0. 00009236,-0.00000628,0.00001196,-0.00005112,0.00005997,-0.00002347,0.0 0005482,-0.00005660,-0.00002863,-0.00011055,0.00007976,0.00016137,0.00 039075,-0.00000954,0.00027766,-0.00008164,-0.00053827,-0.00004335,-0.0 0006868,-0.00030268,0.00054264,-0.00011765,0.00015493,0.00006533,-0.00 002936,-0.00059567,-0.00011838,0.00000058,0.00000253,0.00000222,-0.000 00089,0.00000035,-0.00000184,0.00000057,-0.00000054,0.00000122,0.00000 116,-0.00000075,0.00000035,-0.00000436,0.00000343,-0.00000044,-0.00000 042,-0.00001146,0.00000128,-0.00001084,-0.00001145,-0.00000626,0.00001 589,0.00002225,-0.00000948,0.23177945,-0.00011271,-0.00003849,0.000086 32,-0.00044265,0.00036713,0.00204722,-0.00010069,0.00003153,0.00004206 ,0.00262156,-0.00687172,-0.00369368,-0.02165991,0.01178069,-0.00861939 ,-0.00271313,-0.00146885,0.00219340,0.00015719,0.00030085,-0.00010860, -0.00031965,-0.00024048,0.00011936,0.00000682,-0.00000428,0.00000608,- 0.00139017,-0.00003833,-0.00082645,0.00000447,0.00097632,-0.00033049,0 .12910229,-0.15073476,0.04478686,0.01743005,-0.01053760,0.00929098,0.0 0037971,0.00032723,0.00020971,-0.00022813,0.00015629,-0.00010497,0.000 34683,-0.00015612,0.00018184,-0.00006000,0.00000694,0.00011682,-0.0000 8686,0.00006303,-0.00020870,-0.00000952,0.00000613,-0.00000761,-0.0000 2595,0.00000023,-0.00000759,0.00001185,-0.00000609,0.00000803,-0.00000 397,0.00000231,0.00000171,0.00000970,-0.00000597,0.00001060,-0.0000069 2,0.00000276,-0.00000258,0.00001554,-0.00000741,-0.00000353,-0.0005489 2,0.00074626,0.00084183,0.00026520,0.00011774,-0.00018184,0.00003715,- 0.00012395,0.00012481,-0.00010899,0.00004325,0.00001915,-0.00019995,0. 00010591,-0.00006392,0.00145551,-0.00026514,-0.00131200,-0.00010231,-0 .00046866,-0.00013222,0.00012453,0.00009743,-0.00016768,0.00004486,0.0 0102190,-0.00087126,-0.00084641,-0.00068933,-0.00026635,-0.00001144,0. 00001907,0.00000713,-0.00000188,0.00000062,-0.00000208,0.00000109,-0.0 0000108,0.00000220,0.00000196,-0.00000128,0.00000052,-0.00001521,0.000 01525,-0.00000652,-0.00012464,-0.00001608,0.00016702,-0.00001849,0.000 02403,0.00001560,-0.00000214,0.00000335,-0.00003221,-0.12936631,0.1600 9098,0.00001899,-0.00001296,-0.00001717,-0.00289093,0.00083107,-0.0006 6057,-0.00033595,0.00011103,0.00020259,0.00234759,-0.00582793,-0.00123 923,0.00241307,-0.00120843,0.00037550,-0.00147578,-0.00046296,0.000166 82,0.00013513,-0.00046847,0.00014132,0.00007696,0.00030596,0.00004945, -0.00000209,0.00000135,-0.00000202,0.00031902,0.00037198,-0.00022060,0 .00019274,0.00000892,0.00020040,-0.05461355,0.04438390,-0.06878205,0.0 1486326,-0.01010313,0.00564660,-0.00006278,0.00063329,0.00036865,0.000 05268,0.00010928,-0.00012550,-0.00023331,0.00003084,-0.00006993,0.0000 2698,-0.00001885,-0.00004916,-0.00005621,-0.00001507,0.00015522,0.0000 0292,-0.00000206,0.00000274,0.00001172,-0.00000127,-0.00000361,-0.0000 0596,0.00000328,-0.00000177,0.00000081,-0.00000074,-0.00000103,-0.0000 0276,0.00000202,-0.00000367,0.00000103,-0.00000038,0.00000313,-0.00000 236,0.00000289,-0.00000711,-0.00019536,0.00017894,0.00092124,0.0000621 2,0.00012971,-0.00011683,0.00025951,-0.00020230,0.00002424,-0.00020761 ,0.00000782,0.00005959,-0.00021958,0.00032537,0.00003885,0.00298094,-0 .00126880,-0.00276477,-0.00004652,0.00004757,0.00006262,-0.00008026,0. 00001549,0.00023178,0.00024045,-0.00013971,-0.00065951,-0.00031983,-0. 00032366,0.00016203,-0.00000147,-0.00000496,0.00000008,0.00000089,-0.0 0000021,0.00000169,-0.00000058,0.00000055,-0.00000091,-0.00000079,0.00 000042,-0.00000031,0.00000077,0.00000049,-0.00000413,-0.00007909,-0.00 002135,0.00014268,-0.00003861,0.00001881,0.00003454,0.00000495,0.00000 173,-0.00004208,0.06003805,-0.04415531,0.07003616,-0.00020446,-0.00012 290,0.00019602,0.00003263,-0.00024996,-0.00099618,0.00012648,-0.000024 24,-0.00009429,0.00044733,-0.00098280,0.00020687,-0.01160188,-0.019996 21,0.03231888,0.00363529,0.00035456,0.00060868,-0.00224496,-0.00203314 ,-0.00092767,-0.00006908,-0.00055372,0.00040567,-0.00000824,0.00000507 ,-0.00000747,-0.00019070,-0.00097590,0.00119341,-0.00272336,0.00339760 ,-0.00171096,-0.05141335,-0.00367643,0.02001879,-0.00039982,0.00127478 ,0.00314209,0.00018118,-0.00037086,-0.00084195,-0.00015456,0.00000836, 0.00008637,-0.00019686,-0.00079929,-0.00019298,-0.00015201,0.00002256, -0.00001434,0.00011591,-0.00008260,-0.00034113,0.00001199,-0.00000794, 0.00001182,0.00005298,-0.00001088,0.00005307,-0.00001290,0.00001189,-0 .00002881,0.00001421,-0.00000761,0.00000873,-0.00001873,0.00001233,-0. 00001046,0.00000154,-0.00000578,0.00000595,-0.00001757,0.00001180,-0.0 0001245,0.00082873,-0.00005627,0.00030288,-0.00011820,-0.00002361,-0.0 0007787,-0.00008554,0.00001495,0.00000378,0.00007990,-0.00003834,-0.00 002901,0.00002900,0.00001009,0.00008384,-0.00070831,0.00020397,0.00056 941,0.00006226,0.00004965,-0.00010546,-0.00001393,-0.00022525,0.000098 15,0.00006078,0.00053280,0.00012406,-0.00004625,0.00003515,-0.00005256 ,-0.00000536,0.00002235,0.00000290,0.00000074,-0.00000180,0.00000449,- 0.00000036,0.00000055,-0.00000174,-0.00000209,0.00000128,-0.00000076,- 0.00000117,0.00000566,-0.00000128,0.00002005,0.00000511,0.00002325,0.0 0000653,-0.00000455,-0.00001229,-0.00000682,0.00000196,0.00000752,0.00 590013,0.00643012,-0.02320410,0.05876319,0.00013635,-0.00012607,-0.000 02694,-0.00046265,0.00019281,0.00087160,0.00024065,-0.00004812,-0.0002 4586,-0.00134351,0.00214465,0.00172750,-0.00764052,-0.01299036,0.02101 346,0.00233558,0.00087882,0.00003744,-0.00109596,-0.00133216,-0.000248 12,0.00029992,-0.00095393,0.00072788,-0.00002872,0.00001822,-0.0000259 2,0.00024442,-0.00056444,0.00036213,-0.00267570,0.00221812,-0.00108655 ,-0.00683195,-0.07048696,0.07526382,0.00261441,0.00636793,-0.02695125, 0.00052328,0.00114931,0.00039904,0.00021752,-0.00003673,0.00004342,-0. 00236802,-0.00114439,-0.00058765,-0.00002221,0.00002104,-0.00019992,0. 00006759,-0.00023354,0.00034663,0.00004078,-0.00002727,0.00003585,0.00 014019,-0.00003352,0.00008058,-0.00005661,0.00003349,-0.00005164,0.000 02573,-0.00001351,0.00000403,-0.00004719,0.00003058,-0.00004483,0.0000 1974,-0.00001332,0.00001968,-0.00006123,0.00003678,-0.00002766,0.00001 300,-0.00451374,-0.00190924,-0.00025047,0.00048535,-0.00074996,0.00001 281,0.00039646,0.00014909,0.00016995,-0.00005771,-0.00023952,-0.000083 03,0.00008885,0.00021894,0.00107452,-0.00016092,-0.00083177,-0.0000321 5,0.00001399,-0.00005128,0.00014244,0.00015921,-0.00002517,0.00059128, -0.00061291,-0.00028159,-0.00011124,-0.00001940,0.00005238,0.00001836, -0.00001555,-0.00000791,0.00000602,-0.00000369,0.00001118,-0.00000424, 0.00000377,-0.00000867,-0.00000820,0.00000497,-0.00000264,0.00003241,- 0.00002814,0.00000173,-0.00007067,-0.00015950,-0.00006796,0.00000038,0 .00000302,-0.00000934,-0.00002496,0.00001478,-0.00004835,-0.00359189,- 0.00481411,0.01660357,0.01783885,0.08400119,-0.00003198,0.00002650,0.0 0026757,-0.00031774,0.00002144,0.00006846,0.00028930,-0.00005084,-0.00 024342,-0.00037833,0.00084745,0.00224816,0.00068945,0.00187703,0.00059 717,-0.00126032,-0.00101560,0.00067469,-0.00015220,-0.00050793,0.00035 160,0.00064180,0.00110591,0.00030536,-0.00001680,0.00001051,-0.0000151 4,0.00025998,0.00039860,0.00030412,-0.00055828,-0.00086109,0.00024885, 0.02978911,0.07999740,-0.29767636,0.00015954,0.00459372,-0.01949386,0. 00059420,0.00058422,-0.00002313,0.00000528,-0.00011987,0.00000168,-0.0 0051969,0.00075754,0.00017666,-0.00004097,-0.00003232,-0.00030241,0.00 008450,-0.00003229,0.00017141,0.00002376,-0.00001555,0.00002135,0.0000 7573,-0.00002153,0.00003001,-0.00003315,0.00002029,-0.00003270,0.00001 990,-0.00000971,0.00000279,-0.00003011,0.00001748,-0.00002272,0.000010 59,-0.00000533,0.00000891,-0.00003116,0.00002131,-0.00001093,0.0004023 5,-0.00350947,-0.00083770,-0.00055315,0.00024990,-0.00043283,-0.000123 48,0.00029523,0.00003718,0.00018943,-0.00008966,-0.00015174,-0.0000258 4,0.00009934,0.00017003,0.00058469,-0.00012077,-0.00011933,0.00002798, -0.00008283,-0.00009330,-0.00005788,-0.00002144,0.00001711,0.00049346, -0.00079097,-0.00020244,-0.00001147,-0.00002823,-0.00003793,0.00000532 ,0.00000639,0.00000547,0.00000410,-0.00000156,0.00000759,-0.00000234,0 .00000206,-0.00000482,-0.00000463,0.00000295,-0.00000152,0.00001820,-0 .00001425,-0.00000006,-0.00001110,-0.00008889,-0.00002500,0.00000389,- 0.00000516,-0.00001919,-0.00002017,0.00001978,-0.00003515,0.00059681,0 .00077038,-0.00428440,-0.03079031,-0.08436507,0.31827320,0.00000018,0. 00002820,-0.00000127,-0.00002449,0.00005747,-0.00001520,0.00002674,-0. 00000433,-0.00002518,-0.00048048,-0.00136628,-0.00041248,0.00001392,0. 00005545,0.00003871,-0.00003981,0.00001241,-0.00002307,0.00006446,0.00 001299,0.00001211,0.00019617,-0.00036542,-0.00000799,0.00000166,-0.000 00140,0.00000158,0.00002005,0.00003024,-0.00001926,-0.00002731,-0.0000 5578,0.00003582,-0.00004654,0.00019643,-0.00016016,-0.00050954,-0.0002 0919,0.00052459,0.00207090,-0.00028600,0.00082485,-0.22597746,0.125549 98,-0.03599342,0.00000904,0.00033775,-0.00032915,0.00007169,0.00001626 ,0.00003818,-0.00005981,-0.00011224,0.00016179,-0.00000266,0.00000221, -0.00000298,-0.00002091,-0.00000619,-0.00002231,0.00000429,-0.00000062 ,0.00000844,-0.00000429,0.00000187,-0.00000286,0.00000489,-0.00000251, 0.00000318,-0.00000037,0.00000114,-0.00000416,0.00000276,-0.00000551,0 .00001070,-0.00003497,0.00016991,0.00009492,-0.00006049,-0.00001984,-0 .00000108,-0.00002050,0.00000899,0.00003977,-0.00000012,0.00001270,-0. 00002629,-0.00000178,0.00000190,-0.00002247,0.00006060,-0.00006202,0.0 0004117,0.00000366,0.00000206,-0.00000005,-0.00000156,-0.00000375,0.00 000208,-0.00005180,0.00002103,-0.00033332,0.00078599,-0.00077693,-0.00 010194,0.00001548,-0.00000268,0.00000987,-0.00000003,0.00000051,-0.000 00126,-0.00000012,-0.00000011,0.00000022,0.00000060,-0.00000020,0.0000 0026,0.00000637,0.,-0.00000364,-0.00000754,-0.00003308,0.00002042,-0.0 0000048,-0.00000135,-0.00000346,-0.00000259,0.00000048,-0.00000768,0.0 0005120,0.00008430,0.00004760,0.00001461,-0.00001412,0.00000122,0.2417 9022,0.00009013,-0.00001360,0.00008086,-0.00020706,-0.00010336,0.00030 936,-0.00000056,0.00000858,-0.00001025,-0.00062690,0.00212144,0.000406 26,-0.00005739,-0.00001285,-0.00000492,-0.00003814,0.00001224,-0.00001 123,0.00001835,0.00000898,-0.00001441,-0.00035974,0.00022833,0.0002223 5,-0.00000583,0.00000361,-0.00000550,-0.00002042,0.00000394,-0.0000022 7,-0.00001235,-0.00002273,0.00001147,-0.00006700,0.00015305,-0.0000448 1,0.00292437,-0.00023195,0.00082647,0.02116817,-0.01746528,0.00301308, 0.12319340,-0.13329388,0.02654882,-0.00015332,-0.00005097,0.00186963,- 0.00019108,0.00011711,0.00001432,0.00000023,0.00022782,-0.00047503,0.0 0000868,-0.00000610,0.00000949,0.00004428,-0.00003684,0.00002231,-0.00 001550,0.00001629,-0.00002705,0.00001575,-0.00000689,0.00000663,-0.000 01540,0.00000896,-0.00000583,0.00000027,-0.00000073,0.00000660,-0.0000 1075,0.00000555,-0.00001282,-0.00028638,-0.00001571,0.00008594,-0.0000 1756,-0.00009487,-0.00004556,0.00000874,-0.00000821,0.00014685,-0.0000 7413,0.00004479,0.00000006,-0.00002610,0.00004052,-0.00010779,0.000326 14,-0.00007797,-0.00022322,-0.00000037,0.00000040,0.00000195,0.0000004 6,0.00000214,0.00000058,-0.00027792,-0.00026549,-0.00093578,-0.0006421 9,-0.00340049,-0.00400673,-0.00004621,-0.00000600,-0.00002738,-0.00000 032,-0.00000121,0.00000297,-0.00000075,0.,-0.00000135,-0.00000096,0.00 000060,-0.00000024,-0.00000724,0.00000299,0.00000078,-0.00008541,-0.00 002026,0.00007629,-0.00000780,0.00000529,-0.00000090,-0.00000084,-0.00 000015,-0.00001116,-0.00003095,0.00020454,0.00009858,0.00001766,0.0000 0506,0.00001435,-0.13659562,0.14528342,0.00003572,0.00007258,-0.000025 28,-0.00009991,-0.00017032,0.00016666,0.00002121,-0.00000910,0.0000008 3,-0.00047014,0.00036093,-0.00031956,-0.00004013,0.00000363,-0.0000253 5,-0.00000786,-0.00000708,0.00000841,-0.00000535,-0.00000211,-0.000007 33,-0.00012143,-0.00005770,0.00027715,0.00000131,-0.00000070,0.0000008 0,-0.00001163,-0.00000451,0.00000146,0.00000275,0.00001431,-0.00000032 ,0.00010144,0.00011003,-0.00001676,0.00046750,0.00051488,0.00076364,0. 01704448,-0.01221821,0.00167291,-0.03727160,0.02788941,-0.05669865,0.0 0133146,-0.00048909,0.00185216,-0.00008092,-0.00001309,0.00018341,-0.0 0002393,0.00026948,-0.00034708,-0.00000121,0.00000003,0.00000043,-0.00 001212,-0.00003350,0.00002309,0.00000772,0.00000459,-0.00000849,0.0000 0481,-0.00000222,0.00000791,-0.00000310,0.00000237,0.00000264,-0.00000 152,0.00000089,0.00000096,0.00000186,0.00000080,0.00000104,-0.00013960 ,-0.00005538,-0.00009809,0.00000715,-0.00001399,0.00012054,-0.00007731 ,0.00004121,-0.00008009,0.00007503,-0.00005379,-0.00000579,-0.00005584 ,0.00001481,0.00016146,0.00019671,0.00009405,-0.00020985,-0.00000101,- 0.00000116,0.00000040,0.00000058,-0.00000165,-0.00000091,-0.00035014,- 0.00037205,-0.00034982,-0.00040758,-0.00346607,-0.00215069,-0.00004262 ,-0.00002750,-0.00002347,-0.00000170,-0.00000038,-0.00000133,0.0000008 9,-0.00000124,0.00000117,0.00000120,-0.00000108,0.00000093,-0.00001627 ,0.00000521,-0.00000929,0.00000448,0.00001459,0.00001905,0.00000186,0. 00000214,0.00000072,-0.00000511,-0.00000478,-0.00000398,-0.00000168,0. 00009182,0.00003606,0.00001339,-0.00001352,-0.00000092,0.04027400,-0.0 2511288,0.05798038,0.00016319,0.00008501,-0.00015230,0.00004186,-0.000 04493,0.00000777,-0.00006485,0.00001958,0.00005511,-0.00000939,-0.0010 9439,-0.00025453,-0.00002800,-0.00003195,-0.00002460,0.00004063,-0.000 02850,0.00003153,-0.00005379,-0.00001636,-0.00000896,-0.00018991,0.000 29538,-0.00043443,-0.00000286,0.00000210,-0.00000268,-0.00000399,-0.00 002224,0.00001484,0.00004001,0.00006887,-0.00004890,0.00007035,0.00023 088,0.00012869,0.00026362,0.00097909,0.00022590,0.00115530,0.00181019, -0.00041497,-0.23145801,-0.12009638,0.03993764,0.00041451,-0.00001386, 0.00068060,0.00006804,-0.00001572,-0.00013554,0.00004840,-0.00009854,0 .00007251,0.00000378,-0.00000282,0.00000325,0.00000933,-0.00000288,-0. 00000343,-0.00000856,0.00000286,-0.00000414,0.00000263,-0.00000052,-0. 00000171,-0.00000486,0.00000227,-0.00000378,0.00000227,0.00000124,0.00 000029,-0.00000449,0.00000125,0.00000247,-0.00001635,0.00004419,-0.000 10081,0.00004207,-0.00005406,0.00001987,0.00006689,-0.00002018,-0.0000 6980,-0.00000921,-0.00000501,0.00002807,0.00001891,-0.00001480,0.00001 067,-0.00009011,0.00005292,0.00001790,-0.00000317,-0.00000189,-0.00000 023,0.00000208,0.00000415,-0.00000013,0.00012169,0.00005715,0.00028641 ,0.00055573,-0.00025678,-0.00036670,-0.00000323,0.00002721,-0.00000197 ,0.00000119,-0.00000020,0.00000204,-0.00000084,0.00000054,-0.00000133, -0.00000128,0.00000063,-0.00000051,0.00000655,-0.00000764,0.00000248,0 .00003469,0.00000633,-0.00002925,0.00000024,-0.00000172,0.00000537,0.0 0000255,-0.00000380,0.00000808,-0.00000048,-0.00002184,-0.00000845,0.0 0001181,-0.00001023,-0.00002100,-0.01921171,-0.01469892,0.00535123,0.2 4649906,-0.00000249,0.00013550,-0.00021183,0.00008579,-0.00005960,0.00 002458,-0.00014041,0.00003802,0.00011058,-0.00010863,0.00108405,0.0000 9686,-0.00025163,-0.00074759,-0.00035411,0.00019483,-0.00009511,0.0001 0866,-0.00033210,-0.00006197,-0.00007516,-0.00002101,0.00063272,-0.000 58732,0.00000932,-0.00000566,0.00000853,-0.00011975,-0.00016921,0.0001 1552,0.00015697,0.00028003,-0.00025321,-0.00122981,0.00005699,0.000749 02,0.00242034,-0.00386247,-0.00344682,-0.02111426,-0.01499390,0.004017 64,-0.11904648,-0.12503108,0.02687996,-0.00022013,0.00002488,0.0013883 9,0.00021630,-0.00005117,-0.00008027,-0.00019582,-0.00019014,0.0002646 3,-0.00001417,0.00000917,-0.00001368,-0.00004693,0.00001736,-0.0000800 3,0.00001196,-0.00000470,0.00002650,-0.00001773,0.00000652,-0.00001224 ,0.00002207,-0.00001185,0.00001259,-0.00000489,0.00000432,-0.00000671, 0.00002012,-0.00000729,0.00001190,0.00011744,0.00005349,-0.00074589,0. 00015010,-0.00005953,0.00000243,0.00015571,-0.00005643,-0.00002984,-0. 00008474,0.00002603,0.00007174,0.00006623,-0.00001651,-0.00007835,-0.0 0019661,0.00014873,0.00000241,-0.00002337,-0.00000197,0.00001039,0.000 00564,0.00001512,-0.00000018,-0.00001695,-0.00014896,0.00012591,0.0001 9440,0.00082428,0.00078782,-0.00000107,0.00000590,-0.00000083,-0.00000 091,0.00000095,-0.00000110,-0.00000013,0.,0.00000131,0.00000157,-0.000 00108,0.00000028,0.00000279,-0.00000203,-0.00000022,-0.00001494,0.0000 0123,-0.00000582,-0.00000585,-0.00000291,0.00000952,0.00000769,-0.0000 0861,0.00002313,-0.00000555,-0.00000487,0.00004480,-0.00003071,0.00002 934,-0.00001555,0.01526213,0.01181221,-0.00418586,0.13113394,0.1354908 4,-0.00006211,-0.00005128,-0.00020443,-0.00009519,-0.00001694,0.000079 70,0.00005337,-0.00001744,-0.00003569,0.00009245,-0.00007387,0.0000123 0,-0.00012075,-0.00052346,-0.00020123,0.00011759,-0.00005033,0.0000671 8,-0.00021733,-0.00003765,-0.00002738,0.00014001,0.00033400,-0.0002846 0,0.00001724,-0.00001100,0.00001584,-0.00005679,-0.00010431,0.00007306 ,0.00007723,0.00015220,-0.00015385,-0.00090529,-0.00013067,0.00051146, 0.00079512,-0.00309308,-0.00287749,-0.01756972,-0.01144377,0.00141200, 0.04168254,0.02819404,-0.05620850,-0.00113476,-0.00083666,0.00060795,0 .00015417,-0.00005908,0.00011737,-0.00016189,-0.00009529,0.00021590,-0 .00002499,0.00001703,-0.00002361,-0.00008908,0.00003215,-0.00008273,0. 00002951,-0.00001828,0.00004322,-0.00002533,0.00000937,-0.00001122,0.0 0003422,-0.00002006,0.00002421,-0.00000854,0.00000804,-0.00001304,0.00 003692,-0.00001858,0.00002117,0.00029312,0.00046178,-0.00033356,-0.000 10423,0.00024231,0.00017375,-0.00006242,0.00001180,0.00013414,-0.00003 860,0.00000412,-0.00002711,0.00002502,-0.00003823,-0.00000344,0.000303 96,-0.00010912,0.00014614,-0.00001290,-0.00000297,0.00000494,0.0000067 8,-0.00000559,-0.00000431,0.00004140,-0.00001979,0.00024424,0.00028174 ,0.00077344,0.00058519,0.00002616,-0.00000801,0.00001357,-0.00000153,0 .00000302,-0.00000684,0.00000151,-0.00000126,0.00000403,0.00000397,-0. 00000274,0.00000118,-0.00000635,0.00000370,0.00000043,-0.00001042,-0.0 0001441,-0.00003424,0.00000389,0.00000725,-0.00000108,-0.00000320,0.00 000191,0.00000195,0.00001254,-0.00001577,0.00001328,-0.00004507,0.0000 5332,0.00002929,-0.00496356,-0.00357549,0.00011877,-0.04464150,-0.0259 5519,0.05949656,-0.00020845,0.00002637,-0.00016229,-0.00020754,0.00007 824,0.00018181,0.00013818,-0.00003139,-0.00010421,-0.00020657,-0.00039 888,0.00017062,0.00000524,0.00005769,0.00001867,-0.00001242,0.00000522 ,-0.00000930,0.00002569,0.00000987,0.00001179,0.00018317,0.00018232,-0 .00030573,0.00000696,-0.00000451,0.00000662,0.00000953,0.00000862,-0.0 0001137,-0.00002110,-0.00004046,0.00001788,0.00003315,-0.00006506,0.00 004582,-0.00003601,0.00016624,-0.00071929,-0.00111372,0.00041434,0.000 15084,-0.04851651,0.00150277,-0.00285183,0.00085624,0.00019490,-0.0000 3791,0.00027331,-0.00009456,-0.00003291,-0.00018032,-0.00030385,0.0003 5955,-0.00001074,0.00000737,-0.00001086,-0.00006405,0.00000305,-0.0000 5960,0.00001409,-0.00000917,0.00002939,-0.00001720,0.00001096,-0.00000 877,0.00001887,-0.00001068,0.00000724,-0.00000258,0.00000250,-0.000004 57,0.00001525,-0.00000387,0.00000648,-0.00012999,-0.00066473,-0.000127 70,-0.00033900,0.00002720,0.00015720,-0.00016062,0.00002378,0.00020571 ,0.00000373,-0.00001722,-0.00004383,-0.00004332,-0.00000921,-0.0000656 7,0.00035266,-0.00042589,0.00000258,0.00000226,0.00000017,-0.00000014, 0.00000018,-0.00000977,0.00000023,0.00014802,0.00017415,0.00014872,0.0 0012729,-0.00030376,0.00026410,0.00001464,0.00005706,0.00001805,-0.000 00049,0.00000055,-0.00000121,0.,-0.00000045,0.00000110,0.00000124,-0.0 0000067,0.00000027,0.00000430,-0.00000042,0.00000010,-0.00001945,-0.00 000497,-0.00002072,0.00000086,0.00000958,-0.00000735,-0.00000373,0.000 01119,-0.00001156,0.00000619,-0.00000196,-0.00001423,-0.00000075,0.000 02932,0.00002150,0.00137185,0.00676446,-0.02569710,0.00147773,-0.00698 830,0.02613111,0.04620392,0.00048282,-0.00010486,-0.00032466,-0.000022 34,0.00003646,0.00003616,0.00022796,-0.00008552,-0.00013745,-0.0000374 9,0.00002506,0.00030739,0.00003092,0.00007973,0.00009651,-0.00002066,0 .00001853,-0.00001531,0.00004612,0.00000752,0.00001731,-0.00055691,0.0 0012285,-0.00032084,-0.00003328,0.00002084,-0.00003050,0.00002236,0.00 002041,-0.00001595,-0.00004421,-0.00004238,0.00003461,0.00028075,0.000 01834,-0.00000902,-0.00000048,0.00111133,0.00002033,-0.00002397,0.0067 4734,-0.02758641,0.00181572,-0.07049542,0.07753505,-0.00080153,-0.0041 7422,-0.00130511,-0.00029862,0.00034102,-0.00063517,0.00043073,0.00030 464,-0.00029989,0.00004816,-0.00003098,0.00004567,0.00022340,-0.000030 12,0.00012750,-0.00007601,0.00003385,-0.00009675,0.00005570,-0.0000323 4,0.00001494,-0.00007067,0.00003915,-0.00003842,0.00001352,-0.00000937 ,0.00001809,-0.00006242,0.00002562,-0.00002844,-0.00081533,-0.00103007 ,-0.00004750,-0.00036260,-0.00023668,0.00032167,-0.00031856,0.00013004 ,-0.00008533,0.00016417,-0.00008859,0.00000197,-0.00008324,0.00001854, 0.00025255,-0.00006555,-0.00079206,-0.00001370,0.00000453,-0.00000015, -0.00000167,-0.00000065,-0.00001546,-0.00000293,0.00020036,0.00004511, -0.00028499,0.00017361,0.00148103,0.00072858,-0.00001802,0.00014630,0. 00002771,0.00000740,-0.00000235,0.00001662,-0.00000341,0.00000458,-0.0 0000861,-0.00000905,0.00000531,-0.00000330,0.00001962,-0.00001532,0.00 000040,0.00004338,0.00003406,-0.00000764,0.00001515,0.00000610,-0.0000 1410,-0.00001342,0.00000125,-0.00001654,-0.00000059,-0.00001716,-0.000 03110,0.00001168,0.00009223,0.00006614,-0.00194125,-0.00518232,0.01681 122,0.00174038,-0.00510304,0.01604084,-0.00037817,0.07657114,0.0000786 5,-0.00021576,-0.00013269,-0.00019078,-0.00011841,0.00007945,0.0001339 0,-0.00004322,-0.00009365,-0.00043238,-0.00033838,0.00014508,0.0000117 7,-0.00002506,0.00001675,0.00000640,-0.00000495,0.00001689,-0.00003333 ,-0.00001050,0.00000792,0.00024018,-0.00054156,0.00048073,-0.00004311, 0.00002692,-0.00003931,0.00000330,-0.00001496,0.00001058,-0.00001272,0 .00001722,-0.00001470,0.00003556,-0.00003070,0.00003933,0.00049445,0.0 0087707,-0.00047148,-0.00005376,0.00479401,-0.01755596,-0.00366586,0.0 7539651,-0.29565768,-0.00066142,-0.00328726,-0.00111913,-0.00035515,0. 00038774,-0.00068600,0.00058386,0.00014883,-0.00050693,0.00006216,-0.0 0003978,0.00005778,0.00025912,-0.00006497,0.00016835,-0.00009082,0.000 05023,-0.00011658,0.00006545,-0.00003226,0.00002017,-0.00008700,0.0000 4855,-0.00005368,0.00002013,-0.00001400,0.00002446,-0.00008629,0.00003 669,-0.00003931,0.00032695,0.00080559,0.00007662,-0.00004935,0.0005064 6,0.00031725,-0.00018566,0.00007709,0.00016718,0.00006461,-0.00007189, -0.00015184,-0.00005597,-0.00005670,0.00020320,0.00067511,0.00019951,0 .00015337,-0.00000029,-0.00000272,-0.00000059,0.00000463,-0.00001925,- 0.00000475,0.00031197,0.00013166,-0.00001554,0.00017449,0.00030521,0.0 0074590,-0.00001854,0.00012994,0.00001658,0.00000811,-0.00000360,0.000 02041,-0.00000521,0.00000430,-0.00001159,-0.00001154,0.00000682,-0.000 00397,0.00002886,-0.00002087,0.00000123,-0.00002881,-0.00003997,-0.000 05368,0.00000753,0.00000744,-0.00000545,-0.00001119,0.00000284,-0.0000 1134,-0.00000956,-0.00002073,-0.00002093,0.00000914,0.00008505,0.00004 832,0.00029272,0.00088659,-0.00301993,-0.00016109,0.00124510,-0.003634 47,0.00235076,-0.08115987,0.32060363\\-0.00000021,-0.00000226,-0.00000 150,-0.00000042,-0.00000214,-0.00000147,0.00000205,0.00000066,0.000000 85,0.00000056,0.00000042,0.00000037,-0.00000188,0.00000052,-0.00000008 ,-0.00000197,0.00000139,0.00000055,-0.00000273,0.00000155,0.00000049,0 .00000036,-0.00000045,-0.00000018,0.00000008,0.00000357,0.00000229,-0. 00000255,0.00000208,0.00000073,-0.00000216,0.00000071,-0.00000006,-0.0 0000130,-0.00000040,-0.00000051,0.00000011,-0.00000047,-0.00000027,0.0 0000066,-0.00000141,-0.00000080,0.00000201,-0.00000157,-0.00000060,0.0 0000030,-0.00000128,-0.00000076,-0.00000031,-0.00000147,-0.00000100,0. ,-0.00000053,-0.00000038,0.00000022,0.00000278,0.00000199,0.00000001,0 .00000033,0.00000023,-0.00000060,0.00000038,0.00000009,-0.00000065,0.0 0000123,0.00000069,0.00000002,0.00000203,0.00000127,0.00000067,0.00000 200,0.00000133,0.00000060,0.00000118,0.00000087,0.00000047,-0.00000061 ,-0.00000028,0.00000113,0.00000008,0.00000028,0.00000142,-0.00000002,0 .00000027,0.00000115,-0.00000085,-0.00000031,0.00000052,-0.00000156,-0 .00000090,0.00000018,-0.00000142,-0.00000089,-0.00000283,0.00000282,0. 00000123,-0.00000219,0.00000001,-0.00000044,0.00000046,0.00000041,0.00 000038,0.00000030,-0.00000209,-0.00000128,-0.00000060,-0.00000174,-0.0 0000125,-0.00000107,-0.00000025,-0.00000038,-0.00000101,0.00000120,0.0 0000058,0.00000114,0.00000262,0.00000193,0.00000109,0.00000115,0.00000 098,0.00000136,0.00000073,0.00000076,0.00000141,-0.00000092,-0.0000002 9,0.00000026,-0.00000221,-0.00000137,-0.00000161,-0.00000104,-0.000001 00,-0.00000151,-0.00000031,-0.00000051,0.00000239,-0.00000090,-0.00000 008,0.00000237,-0.00000221,-0.00000093,0.00000229,-0.00000175,-0.00000 065\\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 8 hours 52 minutes 2.9 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:14:44 2023.