Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_carbontetrachloride.com Output=Isavuconazole_GALJUC_2113413_opt_carbontetrachloride.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-1238.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= 1240. 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=carbontetrachloride) ---------------------------------------------------------------------- 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=11,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=11/2; 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=11,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=11/2; 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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 = 0.00623 SCF Done: E(RB3LYP) = -1795.43413117 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93761 -24.72711 -24.71209 -19.15466 -14.42364 Alpha occ. eigenvalues -- -14.36299 -14.35707 -14.34100 -14.32505 -10.28730 Alpha occ. eigenvalues -- -10.28221 -10.27974 -10.27960 -10.25345 -10.25171 Alpha occ. eigenvalues -- -10.24294 -10.24218 -10.24059 -10.23587 -10.23135 Alpha occ. eigenvalues -- -10.23030 -10.22807 -10.22373 -10.22148 -10.22025 Alpha occ. eigenvalues -- -10.21610 -10.21592 -10.21317 -10.21201 -10.20793 Alpha occ. eigenvalues -- -10.19186 -7.99885 -5.96267 -5.95905 -5.95618 Alpha occ. eigenvalues -- -1.23395 -1.22436 -1.07693 -1.03999 -0.98980 Alpha occ. eigenvalues -- -0.91234 -0.90501 -0.88336 -0.88221 -0.84506 Alpha occ. eigenvalues -- -0.83015 -0.82138 -0.80483 -0.78240 -0.77193 Alpha occ. eigenvalues -- -0.76152 -0.74419 -0.73804 -0.67944 -0.66677 Alpha occ. eigenvalues -- -0.65240 -0.63794 -0.63348 -0.62383 -0.61009 Alpha occ. eigenvalues -- -0.59984 -0.59548 -0.56721 -0.56533 -0.54876 Alpha occ. eigenvalues -- -0.54073 -0.53870 -0.52765 -0.51884 -0.50283 Alpha occ. eigenvalues -- -0.49431 -0.48535 -0.48196 -0.47570 -0.46695 Alpha occ. eigenvalues -- -0.46593 -0.46365 -0.45510 -0.44785 -0.44470 Alpha occ. eigenvalues -- -0.44269 -0.43937 -0.43354 -0.43118 -0.42808 Alpha occ. eigenvalues -- -0.41864 -0.41463 -0.40627 -0.40469 -0.38972 Alpha occ. eigenvalues -- -0.38766 -0.38499 -0.38260 -0.37640 -0.37115 Alpha occ. eigenvalues -- -0.36495 -0.36095 -0.35448 -0.35344 -0.34639 Alpha occ. eigenvalues -- -0.33538 -0.32953 -0.30910 -0.30409 -0.29296 Alpha occ. eigenvalues -- -0.28909 -0.28748 -0.27813 -0.27683 -0.27061 Alpha occ. eigenvalues -- -0.26050 -0.24861 -0.23936 Alpha virt. eigenvalues -- -0.07113 -0.04286 -0.02831 -0.02273 -0.00879 Alpha virt. eigenvalues -- -0.00277 0.00650 0.02586 0.03094 0.05367 Alpha virt. eigenvalues -- 0.06815 0.07567 0.08805 0.09501 0.09745 Alpha virt. eigenvalues -- 0.10809 0.11334 0.12113 0.12508 0.12946 Alpha virt. eigenvalues -- 0.13966 0.14007 0.14447 0.14781 0.15586 Alpha virt. eigenvalues -- 0.15902 0.16098 0.16606 0.16720 0.17023 Alpha virt. eigenvalues -- 0.17344 0.18237 0.18620 0.19531 0.20199 Alpha virt. eigenvalues -- 0.21333 0.21751 0.21996 0.22381 0.23579 Alpha virt. eigenvalues -- 0.24303 0.24741 0.25430 0.25789 0.26707 Alpha virt. eigenvalues -- 0.27763 0.28988 0.29211 0.30353 0.31101 Alpha virt. eigenvalues -- 0.31651 0.32310 0.32849 0.33711 0.35173 Alpha virt. eigenvalues -- 0.35617 0.37200 0.37688 0.38811 0.39485 Alpha virt. eigenvalues -- 0.42004 0.42175 0.43035 0.45837 0.46582 Alpha virt. eigenvalues -- 0.47474 0.48116 0.48742 0.49400 0.50027 Alpha virt. eigenvalues -- 0.50512 0.51375 0.51810 0.52118 0.52473 Alpha virt. eigenvalues -- 0.53382 0.53435 0.53761 0.54560 0.54822 Alpha virt. eigenvalues -- 0.55290 0.55851 0.56268 0.56785 0.57131 Alpha virt. eigenvalues -- 0.57234 0.57657 0.57746 0.58371 0.58602 Alpha virt. eigenvalues -- 0.59109 0.59451 0.59544 0.60650 0.61049 Alpha virt. eigenvalues -- 0.62127 0.62227 0.63497 0.63907 0.64239 Alpha virt. eigenvalues -- 0.64524 0.65137 0.65747 0.66430 0.66718 Alpha virt. eigenvalues -- 0.68522 0.69109 0.69479 0.70141 0.71213 Alpha virt. eigenvalues -- 0.71623 0.72344 0.72870 0.73899 0.75251 Alpha virt. eigenvalues -- 0.75595 0.75985 0.76785 0.77039 0.77345 Alpha virt. eigenvalues -- 0.77919 0.78182 0.78780 0.79376 0.80287 Alpha virt. eigenvalues -- 0.80323 0.80757 0.81101 0.81623 0.82315 Alpha virt. eigenvalues -- 0.82709 0.83204 0.83533 0.84017 0.84723 Alpha virt. eigenvalues -- 0.85208 0.86020 0.86435 0.86701 0.87123 Alpha virt. eigenvalues -- 0.87398 0.87816 0.88496 0.89231 0.90292 Alpha virt. eigenvalues -- 0.90873 0.91060 0.92329 0.92644 0.93030 Alpha virt. eigenvalues -- 0.94039 0.94823 0.95138 0.96458 0.96812 Alpha virt. eigenvalues -- 0.98370 0.98734 0.99910 1.00532 1.00920 Alpha virt. eigenvalues -- 1.01580 1.03408 1.05489 1.07042 1.08137 Alpha virt. eigenvalues -- 1.09304 1.09788 1.10090 1.10661 1.11846 Alpha virt. eigenvalues -- 1.12606 1.13500 1.15192 1.16008 1.16357 Alpha virt. eigenvalues -- 1.18064 1.18880 1.19411 1.19659 1.21240 Alpha virt. eigenvalues -- 1.21776 1.22339 1.23543 1.25905 1.26451 Alpha virt. eigenvalues -- 1.26686 1.27661 1.28028 1.29375 1.30920 Alpha virt. eigenvalues -- 1.32223 1.33098 1.33482 1.34565 1.35117 Alpha virt. eigenvalues -- 1.35586 1.36189 1.36598 1.37168 1.37555 Alpha virt. eigenvalues -- 1.37723 1.38477 1.39414 1.39706 1.41704 Alpha virt. eigenvalues -- 1.42367 1.42558 1.43161 1.44769 1.45684 Alpha virt. eigenvalues -- 1.46114 1.47435 1.48450 1.49010 1.49638 Alpha virt. eigenvalues -- 1.50345 1.51185 1.52419 1.52582 1.53535 Alpha virt. eigenvalues -- 1.54795 1.56079 1.58270 1.59317 1.61425 Alpha virt. eigenvalues -- 1.62544 1.64999 1.65973 1.67022 1.68354 Alpha virt. eigenvalues -- 1.68909 1.72066 1.73742 1.74142 1.74862 Alpha virt. eigenvalues -- 1.75823 1.76433 1.76798 1.77718 1.78596 Alpha virt. eigenvalues -- 1.79193 1.79463 1.80904 1.81204 1.81855 Alpha virt. eigenvalues -- 1.82148 1.83166 1.83381 1.84780 1.85275 Alpha virt. eigenvalues -- 1.85774 1.87113 1.87650 1.88477 1.89635 Alpha virt. eigenvalues -- 1.90549 1.90735 1.91890 1.92271 1.92593 Alpha virt. eigenvalues -- 1.92861 1.93303 1.93580 1.94134 1.95235 Alpha virt. eigenvalues -- 1.95556 1.95957 1.96297 1.96991 1.97412 Alpha virt. eigenvalues -- 1.99146 2.00052 2.01437 2.01797 2.03661 Alpha virt. eigenvalues -- 2.04046 2.05124 2.05528 2.05981 2.06706 Alpha virt. eigenvalues -- 2.08107 2.08656 2.09209 2.10016 2.10257 Alpha virt. eigenvalues -- 2.10645 2.12229 2.13096 2.13814 2.15136 Alpha virt. eigenvalues -- 2.15455 2.16944 2.19655 2.20810 2.21570 Alpha virt. eigenvalues -- 2.21911 2.22973 2.23460 2.25188 2.25481 Alpha virt. eigenvalues -- 2.26203 2.27197 2.27809 2.28474 2.29095 Alpha virt. eigenvalues -- 2.29497 2.31123 2.31217 2.31536 2.32184 Alpha virt. eigenvalues -- 2.33576 2.33912 2.34934 2.35248 2.35900 Alpha virt. eigenvalues -- 2.38073 2.38424 2.39123 2.39318 2.39833 Alpha virt. eigenvalues -- 2.40104 2.41683 2.42906 2.43684 2.44807 Alpha virt. eigenvalues -- 2.46130 2.47538 2.47946 2.48607 2.48968 Alpha virt. eigenvalues -- 2.49425 2.50342 2.50751 2.52153 2.52835 Alpha virt. eigenvalues -- 2.54524 2.55761 2.56572 2.56664 2.57836 Alpha virt. eigenvalues -- 2.58057 2.58793 2.60739 2.61382 2.62333 Alpha virt. eigenvalues -- 2.62689 2.63495 2.63936 2.64429 2.64816 Alpha virt. eigenvalues -- 2.65059 2.67657 2.67788 2.68765 2.69075 Alpha virt. eigenvalues -- 2.70383 2.71852 2.73235 2.74323 2.74517 Alpha virt. eigenvalues -- 2.76018 2.77126 2.78534 2.79985 2.81326 Alpha virt. eigenvalues -- 2.81947 2.82965 2.83339 2.85132 2.86795 Alpha virt. eigenvalues -- 2.88004 2.89611 2.90073 2.91736 2.93004 Alpha virt. eigenvalues -- 2.95023 2.95714 3.00518 3.02080 3.04236 Alpha virt. eigenvalues -- 3.04391 3.05322 3.06705 3.07494 3.10977 Alpha virt. eigenvalues -- 3.12362 3.16168 3.16838 3.18166 3.19945 Alpha virt. eigenvalues -- 3.21324 3.23850 3.25258 3.27827 3.31835 Alpha virt. eigenvalues -- 3.34562 3.34896 3.37008 3.38172 3.44009 Alpha virt. eigenvalues -- 3.45248 3.46426 3.47302 3.48107 3.49709 Alpha virt. eigenvalues -- 3.50610 3.55425 3.56857 3.75978 3.77336 Alpha virt. eigenvalues -- 3.81678 3.93312 4.01898 4.03669 4.04052 Alpha virt. eigenvalues -- 4.07465 4.09215 4.10729 4.12693 4.13533 Alpha virt. eigenvalues -- 4.16840 4.19914 4.22029 4.24541 4.29104 Alpha virt. eigenvalues -- 4.31850 4.35827 4.37889 4.40841 4.42124 Alpha virt. eigenvalues -- 4.42977 4.45381 4.50485 4.61500 4.62276 Alpha virt. eigenvalues -- 4.65618 4.73211 4.83393 4.88882 5.26182 Alpha virt. eigenvalues -- 5.69221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.358161 -0.000066 0.000000 -0.000386 -0.000005 -0.000003 2 F -0.000066 9.103788 0.000000 0.000017 -0.000009 -0.000001 3 F 0.000000 0.000000 9.083572 0.000000 0.000000 0.000000 4 O -0.000386 0.000017 0.000000 8.222725 -0.002263 0.002773 5 N -0.000005 -0.000009 0.000000 -0.002263 6.682675 0.283781 6 N -0.000003 -0.000001 0.000000 0.002773 0.283781 6.791705 7 N 0.000000 0.000000 0.000000 -0.000047 -0.075315 -0.063161 8 N -0.081004 0.000000 0.000000 -0.013726 -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 0.000296 -0.109693 0.462776 11 C 0.000000 -0.000013 0.000000 0.000608 0.377304 -0.102034 12 C 0.001256 -0.006825 0.000000 -0.056183 0.255799 -0.051444 13 C 0.001252 0.001603 -0.000028 0.228701 -0.049182 -0.002329 14 C -0.055562 -0.007275 0.000000 -0.044822 0.003552 0.000009 15 C 0.000503 -0.000123 0.000000 -0.005876 -0.000079 0.000000 16 C 0.295560 0.000257 0.000000 -0.009846 0.000104 -0.000048 17 C 0.304768 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075555 0.000000 0.000000 0.000436 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004017 0.000000 0.000000 0.000073 0.000000 -0.000004 21 C 0.000279 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 -0.000196 -0.059754 0.003450 -0.045839 -0.003234 -0.000056 27 C 0.000003 0.002791 -0.038705 -0.008018 0.000955 0.000021 28 C 0.000000 -0.000046 0.291779 0.000735 -0.000010 0.000001 29 C 0.000000 0.002823 -0.043777 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042583 0.003252 -0.000064 -0.000007 0.000000 31 C -0.000028 0.277701 0.000110 0.002950 -0.000973 -0.000013 32 H 0.000000 0.000000 0.000000 0.000002 0.005736 -0.050558 33 H 0.000000 -0.000068 0.000000 0.000022 -0.045668 0.003707 34 H 0.001022 0.000001 0.000000 0.279220 -0.000762 0.003292 35 H -0.001929 0.016600 0.000000 0.003552 0.000008 -0.000002 36 H -0.030907 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000050 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 0.000112 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000872 0.016438 -0.000030 0.000005 42 H 0.000000 -0.000020 -0.001071 0.000000 0.000000 0.000000 43 H 0.000000 0.000029 -0.000019 0.000000 0.000000 0.000000 44 H 0.000117 0.015267 0.000000 0.003330 -0.032095 0.003106 45 H -0.000594 0.000123 0.000000 -0.002237 -0.032923 0.005470 46 H 0.000130 -0.000005 0.000000 0.011896 -0.000001 0.000000 47 H 0.003114 -0.000003 0.000000 0.000166 0.000001 0.000000 48 H -0.000261 0.000042 0.000000 0.000037 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081004 0.000000 0.000000 0.000000 0.001256 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006825 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000047 -0.013726 0.000000 0.000296 0.000608 -0.056183 5 N -0.075315 -0.000020 0.000000 -0.109693 0.377304 0.255799 6 N -0.063161 -0.000041 0.000000 0.462776 -0.102034 -0.051444 7 N 6.730681 0.000000 0.000000 0.450706 0.508989 0.005826 8 N 0.000000 6.958873 0.000000 0.000000 -0.000003 -0.005116 9 N 0.000000 0.000000 6.713967 0.000000 0.000000 0.000000 10 C 0.450706 0.000000 0.000000 4.685393 -0.115119 0.008359 11 C 0.508989 -0.000003 0.000000 -0.115119 4.692305 -0.037096 12 C 0.005826 -0.005116 0.000000 0.008359 -0.037096 5.036143 13 C -0.000010 -0.003199 0.000000 0.000276 -0.003472 0.328532 14 C 0.000000 -0.056929 0.000000 0.000004 0.000101 -0.062528 15 C 0.000000 -0.005266 0.000000 0.000000 0.000000 0.004647 16 C 0.000000 0.405448 0.000000 0.000001 -0.000009 -0.007826 17 C 0.000000 -0.099138 0.000000 0.000000 0.000000 -0.000065 18 C 0.000000 0.399930 0.000000 0.000000 0.000000 0.000010 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.573430 -0.023766 -0.000013 0.000000 -0.000006 45 H 0.000000 -0.023766 0.559665 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.567185 -0.028516 -0.026408 47 H 0.000000 0.000000 -0.000003 -0.028516 0.591413 -0.028283 48 H -0.000001 -0.000006 -0.000005 -0.026408 -0.028283 0.578368 Mulliken charges: 1 1 S 0.276237 2 F -0.304238 3 F -0.297692 4 O -0.584641 5 N -0.257653 6 N -0.286949 7 N -0.481907 8 N -0.511891 9 N -0.504359 10 C 0.213515 11 C 0.279590 12 C -0.073878 13 C 0.273305 14 C -0.119783 15 C -0.309352 16 C 0.086780 17 C -0.343301 18 C 0.268915 19 C 0.248418 20 C 0.103135 21 C -0.129670 22 C -0.089599 23 C 0.100888 24 C -0.085536 25 C -0.117713 26 C -0.003389 27 C -0.158741 28 C 0.358128 29 C -0.142405 30 C -0.136175 31 C 0.306823 32 H 0.121543 33 H 0.141221 34 H 0.336835 35 H 0.125432 36 H 0.158762 37 H 0.108943 38 H 0.126182 39 H 0.127594 40 H 0.125117 41 H 0.142321 42 H 0.123929 43 H 0.124594 44 H 0.141089 45 H 0.147962 46 H 0.132294 47 H 0.115990 48 H 0.123331 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.276237 2 F -0.304238 3 F -0.297692 4 O -0.247807 5 N -0.257653 6 N -0.286949 7 N -0.481907 8 N -0.511891 9 N -0.504359 10 C 0.335057 11 C 0.420811 12 C 0.215173 13 C 0.273305 14 C 0.005649 15 C 0.062262 16 C 0.086780 17 C -0.184539 18 C 0.268915 19 C 0.248418 20 C 0.103135 21 C -0.020727 22 C 0.036584 23 C 0.100888 24 C 0.042059 25 C 0.007404 26 C -0.003389 27 C -0.016420 28 C 0.358128 29 C -0.018476 30 C -0.011580 31 C 0.306823 Electronic spatial extent (au): = 100096.0274 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.3957 Y= 0.6171 Z= -2.9671 Tot= 9.8723 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5833 YY= -192.7789 ZZ= -227.6394 XY= -76.2676 XZ= -72.8015 YZ= -7.8579 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.7505 YY= 13.5550 ZZ= -21.3055 XY= -76.2676 XZ= -72.8015 YZ= -7.8579 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -274.0611 YYY= -5013.5250 ZZZ= -3813.7232 XYY= -808.0408 XXY= -1660.7588 XXZ= -1189.2628 XZZ= -843.2483 YZZ= -1559.6077 YYZ= -1198.4858 XYZ= -443.4045 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4085.5938 YYYY= -91923.2374 ZZZZ= -57768.6401 XXXY= -2030.6321 XXXZ= -2632.6167 YYYX= -9726.4252 YYYZ= -26810.6230 ZZZX= -10845.6053 ZZZY= -23792.8420 XXYY= -15974.7498 XXZZ= -10625.6448 YYZZ= -21729.3876 XXYZ= -8341.5209 YYXZ= -4025.8941 ZZXY= -4459.9455 N-N= 3.103109969453D+03 E-N=-1.040708127754D+04 KE= 1.781554578663D+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 0.000655943 -0.000347507 0.000357217 2 9 0.000599118 -0.000280323 0.000060000 3 9 0.001470724 -0.000457061 -0.000797578 4 8 0.000728828 -0.000820415 0.003414179 5 7 0.001054259 0.000968224 -0.000819818 6 7 0.000054430 0.000770543 -0.000873646 7 7 0.001282462 -0.000122600 0.000765848 8 7 0.001076914 0.000100078 -0.000389300 9 7 0.000458745 -0.000241919 0.000391253 10 6 0.002240951 0.000176219 0.001341058 11 6 -0.003210000 -0.001024616 -0.000866024 12 6 -0.001780698 -0.000207179 0.000119411 13 6 -0.000750874 0.000079756 -0.000219128 14 6 -0.000227632 0.000084631 -0.000103424 15 6 -0.000005796 -0.000259687 -0.000482115 16 6 -0.000839479 0.000413520 -0.000038607 17 6 -0.000348678 -0.000168229 0.000540970 18 6 -0.000349724 0.000251987 -0.000159615 19 6 -0.000733031 0.000415002 -0.000683716 20 6 0.000013890 -0.000115207 -0.000005279 21 6 -0.000686917 0.000350191 0.000637212 22 6 -0.000255537 -0.000038246 0.001029995 23 6 -0.000353449 0.000199402 -0.000289630 24 6 0.001057748 -0.000333023 -0.000541648 25 6 0.000399395 -0.000045948 -0.000362228 26 6 -0.000059466 0.000134380 -0.000029365 27 6 0.000550002 -0.000056656 -0.000177752 28 6 -0.002078866 0.000619713 0.001224936 29 6 0.000249548 0.000058559 -0.000503726 30 6 -0.000260662 0.000157666 -0.000081329 31 6 -0.000256203 0.000131800 -0.000086025 32 1 -0.000172654 -0.000054154 -0.000045681 33 1 0.000051087 -0.000322424 0.000512230 34 1 -0.000396227 0.000233804 -0.002660357 35 1 0.000491416 -0.000170734 0.000126805 36 1 0.000032427 0.000187598 -0.000423178 37 1 0.000535534 -0.000320125 -0.000105737 38 1 -0.000159818 0.000125962 -0.000478301 39 1 -0.000418238 0.000158964 -0.000063945 40 1 0.000045532 -0.000183178 0.000387129 41 1 -0.000289732 0.000034535 -0.000201415 42 1 -0.000226832 -0.000047632 0.000383680 43 1 0.000419820 -0.000242975 0.000062460 44 1 0.000401494 -0.000472972 0.000141859 45 1 -0.000194476 0.000061445 -0.000538564 46 1 -0.000462441 0.000268383 0.000003797 47 1 0.000724250 0.000588703 -0.000126172 48 1 -0.000077087 -0.000238258 0.000653262 ------------------------------------------------------------------- Cartesian Forces: Max 0.003414179 RMS 0.000718989 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 0.002526907 RMS 0.000425828 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=-2.72754186D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03244846 RMS(Int)= 0.00027703 Iteration 2 RMS(Cart)= 0.00048712 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00027 0.00000 -0.00095 -0.00095 3.31930 R2 3.26605 -0.00048 0.00000 -0.00152 -0.00152 3.26454 R3 2.58080 -0.00053 0.00000 -0.00102 -0.00102 2.57977 R4 2.54733 0.00173 0.00000 0.00311 0.00311 2.55045 R5 2.66511 0.00073 0.00000 0.00167 0.00167 2.66677 R6 1.84942 -0.00249 0.00000 -0.00482 -0.00482 1.84461 R7 2.57336 0.00072 0.00000 0.00116 0.00116 2.57452 R8 2.55869 -0.00147 0.00000 -0.00285 -0.00285 2.55583 R9 2.73958 0.00131 0.00000 0.00343 0.00343 2.74301 R10 2.50245 0.00029 0.00000 0.00051 0.00051 2.50296 R11 2.57662 0.00022 0.00000 0.00063 0.00063 2.57726 R12 2.49712 0.00253 0.00000 0.00419 0.00419 2.50131 R13 2.46442 0.00032 0.00000 0.00050 0.00051 2.46492 R14 2.61908 0.00029 0.00000 0.00064 0.00064 2.61972 R15 2.19877 0.00065 0.00000 0.00052 0.00052 2.19929 R16 2.04412 -0.00017 0.00000 -0.00049 -0.00049 2.04363 R17 2.04361 -0.00053 0.00000 -0.00147 -0.00147 2.04214 R18 2.95592 -0.00033 0.00000 -0.00126 -0.00126 2.95466 R19 2.06339 -0.00063 0.00000 -0.00181 -0.00181 2.06158 R20 2.06193 -0.00050 0.00000 -0.00143 -0.00143 2.06050 R21 2.98092 -0.00087 0.00000 -0.00343 -0.00343 2.97749 R22 2.89483 0.00016 0.00000 0.00055 0.00055 2.89538 R23 2.91667 -0.00032 0.00000 -0.00113 -0.00113 2.91554 R24 2.85541 -0.00032 0.00000 -0.00101 -0.00101 2.85440 R25 2.06690 -0.00051 0.00000 -0.00150 -0.00150 2.06540 R26 2.06497 -0.00053 0.00000 -0.00152 -0.00152 2.06344 R27 2.06854 -0.00094 0.00000 -0.00273 -0.00273 2.06580 R28 2.06644 -0.00069 0.00000 -0.00201 -0.00201 2.06443 R29 2.59478 0.00005 0.00000 0.00010 0.00010 2.59489 R30 2.04153 -0.00041 0.00000 -0.00113 -0.00113 2.04040 R31 2.78536 -0.00010 0.00000 -0.00029 -0.00029 2.78507 R32 2.70801 -0.00044 0.00000 -0.00107 -0.00107 2.70694 R33 2.65684 0.00038 0.00000 0.00086 0.00086 2.65770 R34 2.65540 0.00045 0.00000 0.00101 0.00101 2.65641 R35 2.62297 -0.00038 0.00000 -0.00078 -0.00079 2.62218 R36 2.05158 -0.00061 0.00000 -0.00173 -0.00173 2.04985 R37 2.65617 0.00037 0.00000 0.00083 0.00083 2.65700 R38 2.05053 -0.00045 0.00000 -0.00126 -0.00126 2.04927 R39 2.65401 0.00029 0.00000 0.00066 0.00066 2.65466 R40 2.62538 -0.00040 0.00000 -0.00085 -0.00085 2.62453 R41 2.05057 -0.00039 0.00000 -0.00111 -0.00111 2.04946 R42 2.04823 -0.00038 0.00000 -0.00108 -0.00108 2.04716 R43 2.64475 0.00000 0.00000 0.00000 0.00000 2.64475 R44 2.64429 -0.00031 0.00000 -0.00069 -0.00069 2.64360 R45 2.62626 -0.00018 0.00000 -0.00037 -0.00037 2.62589 R46 2.04491 -0.00031 0.00000 -0.00087 -0.00087 2.04404 R47 2.62576 -0.00011 0.00000 -0.00023 -0.00023 2.62553 R48 2.63520 -0.00026 0.00000 -0.00055 -0.00055 2.63464 R49 2.04930 -0.00040 0.00000 -0.00113 -0.00113 2.04816 R50 2.62310 -0.00009 0.00000 -0.00020 -0.00020 2.62290 R51 2.04993 -0.00047 0.00000 -0.00132 -0.00132 2.04861 A1 1.55686 0.00027 0.00000 0.00086 0.00087 1.55773 A2 1.86811 -0.00045 0.00000 -0.00278 -0.00278 1.86534 A3 1.90870 -0.00013 0.00000 -0.00101 -0.00101 1.90769 A4 2.10113 0.00091 0.00000 0.00390 0.00390 2.10504 A5 2.27278 -0.00078 0.00000 -0.00287 -0.00287 2.26991 A6 1.78377 0.00132 0.00000 0.00493 0.00494 1.78870 A7 1.78482 0.00069 0.00000 0.00391 0.00391 1.78873 A8 1.96765 -0.00052 0.00000 -0.00188 -0.00187 1.96578 A9 2.01550 -0.00150 0.00000 -0.00617 -0.00617 2.00933 A10 2.12060 0.00068 0.00000 0.00267 0.00266 2.12327 A11 2.14705 0.00082 0.00000 0.00352 0.00351 2.15057 A12 1.93197 -0.00039 0.00000 -0.00166 -0.00166 1.93031 A13 2.14624 -0.00010 0.00000 -0.00099 -0.00099 2.14525 A14 2.20494 0.00049 0.00000 0.00264 0.00265 2.20759 A15 1.97666 -0.00039 0.00000 -0.00166 -0.00166 1.97500 A16 1.90161 0.00006 0.00000 -0.00099 -0.00100 1.90061 A17 1.84991 0.00043 0.00000 0.00478 0.00478 1.85469 A18 1.92311 0.00005 0.00000 -0.00143 -0.00144 1.92167 A19 1.91395 -0.00004 0.00000 0.00024 0.00024 1.91419 A20 1.89585 -0.00009 0.00000 -0.00071 -0.00071 1.89514 A21 1.92172 0.00015 0.00000 0.00056 0.00054 1.92227 A22 1.92211 -0.00043 0.00000 -0.00369 -0.00370 1.91841 A23 1.86406 0.00044 0.00000 0.00611 0.00612 1.87017 A24 1.91004 -0.00006 0.00000 -0.00292 -0.00292 1.90712 A25 1.91563 -0.00030 0.00000 -0.00123 -0.00123 1.91440 A26 1.92995 0.00021 0.00000 0.00136 0.00136 1.93131 A27 1.94793 0.00010 0.00000 -0.00064 -0.00064 1.94729 A28 1.93787 -0.00078 0.00000 -0.00659 -0.00659 1.93128 A29 1.88237 0.00020 0.00000 0.00162 0.00162 1.88399 A30 1.91027 0.00046 0.00000 0.00155 0.00154 1.91181 A31 1.89765 -0.00012 0.00000 0.00214 0.00214 1.89978 A32 1.88612 0.00014 0.00000 0.00219 0.00219 1.88831 A33 1.92399 -0.00003 0.00000 0.00000 0.00000 1.92399 A34 1.92724 -0.00015 0.00000 -0.00133 -0.00133 1.92590 A35 1.93097 0.00011 0.00000 0.00092 0.00092 1.93188 A36 1.89727 0.00004 0.00000 -0.00017 -0.00017 1.89710 A37 1.89421 0.00004 0.00000 0.00100 0.00100 1.89521 A38 1.88926 -0.00001 0.00000 -0.00040 -0.00040 1.88886 A39 1.97935 0.00011 0.00000 0.00054 0.00053 1.97988 A40 2.13042 0.00064 0.00000 0.00261 0.00260 2.13302 A41 2.17305 -0.00075 0.00000 -0.00294 -0.00295 2.17010 A42 1.93257 -0.00023 0.00000 -0.00111 -0.00111 1.93146 A43 2.10673 -0.00011 0.00000 -0.00082 -0.00082 2.10590 A44 2.24360 0.00034 0.00000 0.00197 0.00197 2.24556 A45 1.98827 0.00037 0.00000 0.00159 0.00159 1.98986 A46 2.08721 -0.00011 0.00000 -0.00047 -0.00047 2.08673 A47 2.20761 -0.00027 0.00000 -0.00110 -0.00110 2.20651 A48 2.11780 -0.00028 0.00000 -0.00117 -0.00117 2.11664 A49 2.09609 -0.00008 0.00000 -0.00037 -0.00037 2.09572 A50 2.06929 0.00037 0.00000 0.00154 0.00154 2.07083 A51 2.11159 -0.00020 0.00000 -0.00082 -0.00082 2.11076 A52 2.09601 0.00026 0.00000 0.00138 0.00138 2.09739 A53 2.07542 -0.00005 0.00000 -0.00054 -0.00054 2.07489 A54 2.09440 -0.00034 0.00000 -0.00145 -0.00145 2.09295 A55 2.10054 -0.00010 0.00000 -0.00097 -0.00097 2.09957 A56 2.08821 0.00044 0.00000 0.00242 0.00242 2.09063 A57 2.09713 -0.00030 0.00000 -0.00124 -0.00124 2.09589 A58 2.10074 -0.00042 0.00000 -0.00173 -0.00173 2.09900 A59 2.08532 0.00072 0.00000 0.00297 0.00297 2.08829 A60 2.09591 -0.00049 0.00000 -0.00212 -0.00212 2.09379 A61 2.08823 0.00047 0.00000 0.00246 0.00246 2.09069 A62 2.09905 0.00002 0.00000 -0.00034 -0.00034 2.09871 A63 2.10982 -0.00004 0.00000 -0.00012 -0.00012 2.10971 A64 2.08094 0.00020 0.00000 0.00117 0.00117 2.08211 A65 2.09240 -0.00016 0.00000 -0.00107 -0.00107 2.09134 A66 2.10196 0.00085 0.00000 0.00340 0.00340 2.10536 A67 2.14143 -0.00075 0.00000 -0.00302 -0.00303 2.13840 A68 2.03966 -0.00010 0.00000 -0.00036 -0.00036 2.03930 A69 2.09578 -0.00023 0.00000 -0.00096 -0.00096 2.09482 A70 2.08856 0.00015 0.00000 0.00068 0.00067 2.08923 A71 2.09883 0.00009 0.00000 0.00030 0.00030 2.09913 A72 2.07182 -0.00035 0.00000 -0.00142 -0.00142 2.07040 A73 2.07506 0.00000 0.00000 -0.00005 -0.00005 2.07501 A74 2.13630 0.00035 0.00000 0.00147 0.00147 2.13778 A75 2.06308 -0.00019 0.00000 -0.00082 -0.00082 2.06225 A76 2.09698 0.00030 0.00000 0.00167 0.00167 2.09865 A77 2.12313 -0.00010 0.00000 -0.00085 -0.00085 2.12228 A78 2.08072 -0.00009 0.00000 -0.00039 -0.00039 2.08033 A79 2.12286 -0.00010 0.00000 -0.00069 -0.00069 2.12218 A80 2.07960 0.00018 0.00000 0.00107 0.00107 2.08067 A81 2.08367 -0.00064 0.00000 -0.00256 -0.00256 2.08111 A82 2.04869 0.00038 0.00000 0.00151 0.00151 2.05019 A83 2.15083 0.00026 0.00000 0.00105 0.00105 2.15188 A84 3.13962 0.00004 0.00000 0.00227 0.00227 3.14189 A85 3.14442 -0.00006 0.00000 -0.00350 -0.00350 3.14092 D1 -0.00067 0.00000 0.00000 -0.00118 -0.00118 -0.00185 D2 3.11304 0.00008 0.00000 0.00661 0.00662 3.11966 D3 0.00675 0.00000 0.00000 0.00060 0.00060 0.00735 D4 -3.11108 -0.00003 0.00000 -0.00078 -0.00078 -3.11186 D5 1.16727 0.00052 0.00000 0.03531 0.03531 1.20258 D6 -0.94057 0.00078 0.00000 0.04096 0.04096 -0.89961 D7 -3.03695 0.00050 0.00000 0.03774 0.03774 -2.99921 D8 0.00300 0.00001 0.00000 0.00010 0.00010 0.00310 D9 3.11201 0.00000 0.00000 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0.01114 0.00000 0.00000 -0.00096 -0.00096 0.01018 D29 3.13872 0.00002 0.00000 0.00042 0.00042 3.13914 D30 0.87197 0.00053 0.00000 0.03882 0.03882 0.91079 D31 2.98704 0.00005 0.00000 0.03273 0.03273 3.01976 D32 -1.17523 0.00009 0.00000 0.03177 0.03177 -1.14345 D33 3.00687 0.00037 0.00000 0.03530 0.03530 3.04217 D34 -1.16125 -0.00011 0.00000 0.02920 0.02920 -1.13204 D35 0.95967 -0.00007 0.00000 0.02825 0.02825 0.98793 D36 -1.19035 0.00027 0.00000 0.03369 0.03369 -1.15666 D37 0.92472 -0.00021 0.00000 0.02760 0.02759 0.95231 D38 3.04564 -0.00017 0.00000 0.02664 0.02664 3.07228 D39 -1.04384 -0.00019 0.00000 0.00117 0.00117 -1.04267 D40 1.09267 -0.00008 0.00000 -0.00199 -0.00198 1.09069 D41 -3.12714 -0.00023 0.00000 -0.00211 -0.00211 -3.12925 D42 3.12451 -0.00007 0.00000 0.00469 0.00469 3.12920 D43 -1.02217 0.00004 0.00000 0.00154 0.00154 -1.02063 D44 1.04121 -0.00011 0.00000 0.00141 0.00141 1.04261 D45 1.01225 0.00021 0.00000 0.00725 0.00724 1.01950 D46 -3.13442 0.00032 0.00000 0.00409 0.00409 -3.13033 D47 -1.07105 0.00017 0.00000 0.00397 0.00397 -1.06709 D48 -0.02489 -0.00006 0.00000 0.01903 0.01904 -0.00585 D49 3.13503 -0.00007 0.00000 0.01801 0.01802 -3.13014 D50 2.05802 0.00021 0.00000 0.02258 0.02258 2.08061 D51 -1.06524 0.00020 0.00000 0.02156 0.02156 -1.04368 D52 -2.11622 0.00008 0.00000 0.01902 0.01902 -2.09721 D53 1.04369 0.00007 0.00000 0.01800 0.01800 1.06169 D54 1.00616 -0.00022 0.00000 -0.00081 -0.00082 1.00535 D55 3.10286 -0.00028 0.00000 -0.00188 -0.00188 3.10097 D56 -1.08912 -0.00032 0.00000 -0.00266 -0.00266 -1.09178 D57 -1.14610 0.00038 0.00000 0.00693 0.00693 -1.13917 D58 0.95060 0.00032 0.00000 0.00586 0.00586 0.95646 D59 3.04180 0.00028 0.00000 0.00509 0.00509 3.04689 D60 3.08040 0.00001 0.00000 0.00216 0.00216 3.08256 D61 -1.10609 -0.00005 0.00000 0.00110 0.00110 -1.10500 D62 0.98512 -0.00009 0.00000 0.00032 0.00032 0.98544 D63 2.36600 0.00003 0.00000 0.01229 0.01229 2.37828 D64 -0.80664 0.00014 0.00000 0.02103 0.02103 -0.78561 D65 -1.75899 -0.00005 0.00000 0.00808 0.00808 -1.75092 D66 1.35155 0.00006 0.00000 0.01682 0.01682 1.36837 D67 0.30489 0.00015 0.00000 0.01278 0.01278 0.31767 D68 -2.86775 0.00026 0.00000 0.02152 0.02152 -2.84623 D69 -0.01140 -0.00001 0.00000 0.00004 0.00004 -0.01137 D70 -3.13784 -0.00002 0.00000 -0.00146 -0.00146 -3.13929 D71 3.10407 0.00002 0.00000 0.00150 0.00150 3.10557 D72 -0.02236 0.00000 0.00000 0.00000 0.00000 -0.02236 D73 2.88869 -0.00005 0.00000 -0.00394 -0.00394 2.88475 D74 -0.25710 -0.00003 0.00000 -0.00299 -0.00299 -0.26009 D75 -0.26883 -0.00003 0.00000 -0.00235 -0.00236 -0.27119 D76 2.86856 -0.00001 0.00000 -0.00140 -0.00140 2.86715 D77 3.12638 0.00002 0.00000 0.00127 0.00126 3.12765 D78 -0.03512 0.00005 0.00000 0.00240 0.00240 -0.03272 D79 -0.01107 0.00001 0.00000 0.00033 0.00033 -0.01074 D80 3.11061 0.00003 0.00000 0.00146 0.00146 3.11208 D81 -3.12909 -0.00003 0.00000 -0.00149 -0.00149 -3.13058 D82 0.00616 -0.00006 0.00000 -0.00310 -0.00310 0.00305 D83 0.00842 -0.00001 0.00000 -0.00057 -0.00057 0.00785 D84 -3.13952 -0.00005 0.00000 -0.00218 -0.00218 3.14148 D85 0.00567 0.00000 0.00000 0.00026 0.00026 0.00593 D86 3.13801 0.00001 0.00000 0.00051 0.00051 3.13852 D87 -3.11624 -0.00002 0.00000 -0.00088 -0.00088 -3.11712 D88 0.01610 -0.00001 0.00000 -0.00063 -0.00063 0.01547 D89 3.14157 -0.00001 0.00000 -0.00054 -0.00054 3.14103 D90 0.00254 -0.00001 0.00000 -0.00063 -0.00063 0.00191 D91 0.00916 -0.00002 0.00000 -0.00077 -0.00077 0.00839 D92 -3.12987 -0.00002 0.00000 -0.00086 -0.00086 -3.13073 D93 3.13901 0.00001 0.00000 0.00030 0.00030 3.13932 D94 -0.00067 0.00003 0.00000 0.00149 0.00149 0.00083 D95 -0.00515 0.00001 0.00000 0.00040 0.00039 -0.00475 D96 3.13836 0.00003 0.00000 0.00158 0.00158 3.13994 D97 -0.00041 0.00001 0.00000 0.00021 0.00021 -0.00020 D98 -3.13561 0.00004 0.00000 0.00182 0.00182 -3.13379 D99 3.13926 -0.00002 0.00000 -0.00099 -0.00098 3.13827 D100 0.00405 0.00001 0.00000 0.00063 0.00063 0.00468 D101 -3.12606 -0.00001 0.00000 -0.00111 -0.00111 -3.12717 D102 0.00933 0.00006 0.00000 0.00250 0.00250 0.01183 D103 -0.00175 -0.00001 0.00000 -0.00018 -0.00018 -0.00193 D104 3.13364 0.00007 0.00000 0.00343 0.00343 3.13707 D105 -0.01417 0.00006 0.00000 0.00266 0.00266 -0.01152 D106 3.12518 0.00003 0.00000 0.00099 0.00099 3.12617 D107 -3.13805 0.00004 0.00000 0.00163 0.00163 -3.13642 D108 0.00130 0.00000 0.00000 -0.00004 -0.00004 0.00126 D109 -3.14020 -0.00001 0.00000 -0.00042 -0.00042 -3.14062 D110 0.00108 0.00001 0.00000 0.00021 0.00021 0.00129 D111 0.00763 -0.00009 0.00000 -0.00405 -0.00405 0.00358 D112 -3.13427 -0.00007 0.00000 -0.00342 -0.00342 -3.13770 D113 3.14145 0.00002 0.00000 0.00062 0.00062 -3.14112 D114 -0.00156 0.00002 0.00000 0.00083 0.00083 -0.00074 D115 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D116 3.14035 0.00000 0.00000 0.00020 0.00020 3.14054 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00001 0.00000 -0.00058 -0.00058 3.14157 D119 -3.14081 -0.00001 0.00000 -0.00042 -0.00042 -3.14122 D120 0.00199 -0.00002 0.00000 -0.00079 -0.00079 0.00120 D121 3.13930 -0.00003 0.00000 -0.00141 -0.00141 3.13788 D122 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00013 D123 -0.00347 -0.00002 0.00000 -0.00105 -0.00105 -0.00452 D124 3.14032 0.00001 0.00000 0.00060 0.00060 3.14092 Item Value Threshold Converged? Maximum Force 0.002527 0.000002 NO RMS Force 0.000426 0.000001 NO Maximum Displacement 0.138583 0.000006 NO RMS Displacement 0.032512 0.000004 NO Predicted change in Energy=-1.389010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.993148 7.927400 6.671447 2 9 0 -1.999746 10.850640 2.816932 3 9 0 2.334940 9.381992 -0.126263 4 8 0 1.089564 8.398470 4.423801 5 7 0 1.132313 11.185856 5.103957 6 7 0 2.133274 10.893569 5.980719 7 7 0 2.745836 12.599981 4.616422 8 7 0 -0.489401 7.371992 6.492104 9 7 0 3.779136 4.267570 12.037366 10 6 0 3.070898 11.767349 5.646508 11 6 0 1.523170 12.202282 4.301875 12 6 0 -0.099309 10.417698 5.105489 13 6 0 -0.053318 9.180090 4.151098 14 6 0 -1.355364 8.316796 4.355961 15 6 0 -1.373164 7.087246 3.424166 16 6 0 -1.473932 7.864035 5.792102 17 6 0 -2.201025 7.240457 8.044389 18 6 0 -0.873063 7.016750 7.776013 19 6 0 2.992653 4.735768 11.318552 20 6 0 0.121209 6.440567 8.698784 21 6 0 -0.130217 6.350585 10.079591 22 6 0 0.804155 5.791799 10.939905 23 6 0 2.025211 5.312665 10.433589 24 6 0 2.291316 5.405771 9.057381 25 6 0 1.347777 5.963773 8.204593 26 6 0 0.058704 9.652749 2.697967 27 6 0 1.162147 9.295081 1.914895 28 6 0 1.259371 9.744934 0.603768 29 6 0 0.292480 10.552939 0.018445 30 6 0 -0.811912 10.919131 0.786558 31 6 0 -0.906037 10.467207 2.095521 32 1 0 4.018153 11.810065 6.166512 33 1 0 0.893221 12.613797 3.526227 34 1 0 0.952575 7.992562 5.300895 35 1 0 -2.217468 8.947585 4.124759 36 1 0 -2.752332 7.024866 8.947385 37 1 0 -1.056938 6.735802 10.491228 38 1 0 0.600666 5.730242 12.003289 39 1 0 3.233084 5.038298 8.664654 40 1 0 1.552350 6.027830 7.142706 41 1 0 1.938094 8.670029 2.335849 42 1 0 0.405602 10.883858 -1.007425 43 1 0 -1.599125 11.547607 0.385889 44 1 0 -0.925504 11.074165 4.828712 45 1 0 -0.249778 10.083883 6.132542 46 1 0 -0.488035 6.471066 3.594965 47 1 0 -2.263478 6.481216 3.611521 48 1 0 -1.384970 7.396993 2.376615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938569 0.000000 3 F 8.758608 5.441400 0.000000 4 O 4.684266 4.258990 4.818855 0.000000 5 N 5.485799 3.892640 5.661753 2.869488 0.000000 6 N 5.962841 5.205117 6.294503 3.120712 1.362375 7 N 7.680630 5.368324 5.746073 4.520291 2.200203 8 N 2.570874 5.281006 7.471264 2.797260 4.370637 9 N 9.383563 12.718045 13.273918 9.069979 10.145960 10 C 7.250404 5.878629 6.289392 4.095124 2.095377 11 C 6.654819 4.054988 5.312383 3.830387 1.352489 12 C 4.126513 3.006092 5.862550 2.440368 1.451539 13 C 4.069888 2.891248 4.903097 1.411196 2.517292 14 C 2.862768 3.033842 5.902823 2.447232 3.870342 15 C 3.724922 3.863220 5.623295 2.963715 5.088980 16 C 1.756496 4.248285 7.199913 2.954552 4.277915 17 C 1.727518 6.356118 9.587529 5.027686 5.943354 18 C 2.558146 6.368721 8.850516 4.122909 5.342552 19 C 8.222646 11.601432 12.369469 8.035840 9.147988 20 C 4.002497 7.651364 9.562115 4.800685 6.038450 21 C 4.722094 8.745962 10.928216 6.137562 7.052004 22 C 6.099183 9.971781 11.734261 7.023946 7.953731 23 C 6.795180 10.241235 11.321034 6.820204 7.981016 24 C 6.322725 9.327540 10.007574 5.645398 7.098044 25 C 5.004997 8.007138 9.058801 4.504311 6.077049 26 C 5.298978 2.384599 3.637422 2.369470 3.048253 27 C 6.462338 3.637445 2.355700 2.665293 3.707565 28 C 7.629160 4.091763 1.349638 4.053943 4.726955 29 C 7.870911 3.629663 2.358750 4.968323 5.193105 30 C 6.952709 2.353308 3.619215 4.816521 4.742477 31 C 5.634337 1.365157 4.076512 3.699051 3.704324 32 H 8.030466 6.953796 6.951817 4.822101 3.137950 33 H 6.852634 3.461369 5.085647 4.314298 2.141358 34 H 4.177486 4.801549 5.770224 0.976125 3.204406 35 H 2.850978 2.319360 6.243743 3.365622 4.146049 36 H 2.460173 7.265354 10.666183 6.091778 6.868496 37 H 4.445171 8.758744 11.455928 6.647226 7.322465 38 H 6.794964 10.833733 12.785501 8.050286 8.811762 39 H 7.147429 9.765330 9.846551 5.819818 7.408392 40 H 4.948939 7.388450 8.043679 3.636833 5.562209 41 H 6.608030 4.526930 2.593526 2.270086 3.826368 42 H 8.902652 4.518021 2.598922 6.011919 6.161842 43 H 7.386301 2.560514 4.519852 5.783670 5.463679 44 H 4.192011 2.291554 6.168122 3.373987 2.079145 45 H 3.530852 3.826692 6.807794 2.748499 2.045118 46 H 4.226255 4.698007 5.503656 2.625010 5.208823 47 H 3.462227 4.448909 6.597801 3.946967 5.991027 48 H 4.616616 3.535463 4.903301 3.364111 5.303828 6 7 8 9 10 6 N 0.000000 7 N 2.269004 0.000000 8 N 4.420571 6.427815 0.000000 9 N 9.126648 11.205676 7.655571 0.000000 10 C 1.324510 1.363825 5.719259 9.878834 0.000000 11 C 2.214379 1.323638 5.672676 11.308707 2.095869 12 C 2.444772 3.618895 3.369154 10.045762 3.487761 13 C 3.326366 4.443809 2.989933 10.050561 4.323296 14 C 4.631436 5.935769 2.491116 10.087780 5.758787 15 C 5.772276 6.984116 3.205365 10.425161 6.825823 16 C 4.714402 6.451190 1.304381 8.918105 5.992707 17 C 6.032422 8.058963 2.314422 7.781018 7.350902 18 C 5.224066 7.365589 1.386296 6.881865 6.531294 19 C 8.194480 10.335632 6.509145 1.163812 9.034452 20 C 5.591557 7.841729 2.471807 5.408186 6.811142 21 C 6.524021 8.784807 3.747312 4.843023 7.696798 22 C 7.237965 9.492518 4.894204 3.518267 8.298516 23 C 7.140463 9.352202 5.108757 2.596262 8.103860 24 C 6.293389 8.466720 4.263690 3.519861 7.260267 25 C 5.464935 7.672600 2.879395 4.845489 6.572248 26 C 4.076756 4.425757 4.460689 11.404654 4.715797 27 C 4.475397 4.552876 5.232278 11.601247 4.866249 28 C 5.567286 5.144149 6.584950 12.925862 5.727218 29 C 6.249261 5.599173 7.255207 14.004182 6.392926 30 C 5.971104 5.490964 6.726029 13.852858 6.278121 31 C 4.951158 4.923398 5.392948 12.618503 5.487795 32 H 2.104104 2.155350 6.334078 9.561030 1.081444 33 H 3.243678 2.149628 6.179368 12.264889 3.155051 34 H 3.205004 4.991251 1.970630 8.200309 4.342321 35 H 5.114724 6.181918 3.327617 10.975935 6.183333 36 H 6.901964 8.948127 3.357046 7.733740 8.203471 37 H 6.914418 9.130335 4.088989 5.645380 8.113372 38 H 8.079615 10.313140 5.852926 3.499034 9.108094 39 H 6.534317 8.590963 4.901326 3.502482 7.376696 40 H 5.036180 7.141407 2.529585 5.658161 6.122637 41 H 4.274027 4.614974 4.985187 10.811592 4.673019 42 H 7.198549 6.328462 8.329296 15.010749 7.222131 43 H 6.757270 6.154965 7.480182 14.754035 7.037863 44 H 3.273508 3.981446 4.082052 10.973972 4.137695 45 H 2.521424 4.195601 2.746098 9.215671 3.754620 46 H 5.667594 7.004634 3.033988 9.712789 6.702645 47 H 6.664337 7.971344 3.498370 10.602277 7.780742 48 H 6.131366 7.010804 4.211878 11.392602 7.046061 11 12 13 14 15 11 C 0.000000 12 C 2.542239 0.000000 13 C 3.411992 1.563537 0.000000 14 C 4.835896 2.559932 1.575617 0.000000 15 C 5.943292 3.942266 2.578841 1.542839 0.000000 16 C 5.479396 2.980305 2.538314 1.510481 2.494129 17 C 7.245395 4.811362 4.851035 3.934228 4.696306 18 C 6.685904 4.392817 4.300236 3.690460 4.381055 19 C 10.350940 8.969208 8.966735 8.955819 9.322614 20 C 7.382117 5.364509 5.311957 4.955867 5.520230 21 C 8.387971 6.425267 6.569555 6.174700 6.810454 22 C 9.256064 7.500373 7.635685 7.374785 7.931282 23 C 9.236708 7.678775 7.664656 7.575662 7.989374 24 C 8.330512 6.815566 6.619245 6.623873 6.927400 25 C 7.360772 5.615688 5.360838 5.258865 5.614106 26 C 3.349224 2.531062 1.532170 2.556033 3.026453 27 C 3.778866 3.609907 2.547780 3.640565 3.685138 28 C 4.447937 4.750170 3.824363 4.791176 4.684890 29 C 4.752126 5.103901 4.368422 5.150706 5.136568 30 C 4.410956 4.405950 3.862623 4.450632 4.685651 31 C 3.712079 3.116595 2.570836 3.152102 3.661645 32 H 3.139370 4.474143 5.249337 6.660009 7.674098 33 H 1.080653 2.881326 3.616178 4.920245 5.974084 34 H 4.364099 2.650646 1.934962 2.514878 3.122622 35 H 4.961532 2.758561 2.176763 1.092965 2.159756 36 H 8.164944 5.771481 5.910502 4.970088 5.693149 37 H 8.651442 6.593906 6.868701 6.342721 7.082858 38 H 10.101985 8.369101 8.601515 8.306501 8.907234 39 H 8.560392 7.260196 6.951768 7.096989 7.271755 40 H 6.796693 5.113626 4.632994 4.632507 4.848560 41 H 4.063770 3.856976 2.742447 3.879755 3.828063 42 H 5.583535 6.151419 5.451953 6.201348 6.100596 43 H 5.050968 5.079445 4.708657 5.124356 5.401574 44 H 2.747036 1.090941 2.192576 2.830434 4.250726 45 H 3.313955 1.090372 2.186677 2.738824 4.192509 46 H 6.114860 4.243665 2.799478 2.176716 1.091926 47 H 6.895352 4.734074 3.529854 2.179040 1.093176 48 H 5.937567 4.268996 2.846317 2.182824 1.092449 16 17 18 19 20 16 C 0.000000 17 C 2.447511 0.000000 18 C 2.239383 1.373155 0.000000 19 C 7.763895 6.630829 5.718060 0.000000 20 C 3.608259 2.541816 1.473794 4.244374 0.000000 21 C 4.741167 3.036802 2.510392 3.727596 1.406393 22 C 5.998643 4.417435 3.784677 2.459288 2.431037 23 C 6.347982 5.223574 4.285628 1.432450 2.811927 24 C 5.557175 4.957152 3.774977 2.460421 2.430794 25 C 4.170509 3.774862 2.494909 3.729659 1.405712 26 C 3.888720 6.285679 5.796829 10.348876 6.806748 27 C 4.901994 7.287188 6.609507 10.609752 7.433233 28 C 6.158534 8.579603 7.964381 11.954188 8.817229 29 C 6.609503 9.033597 8.604823 12.993184 9.606728 30 C 5.901471 8.254598 8.005298 12.791856 9.139560 31 C 4.556723 6.890424 6.646407 11.537481 7.802060 32 H 6.773059 7.942665 7.034938 8.811404 7.101414 33 H 5.770428 7.672088 7.246197 11.277911 8.090742 34 H 2.479060 4.247072 3.226666 7.140086 3.826945 35 H 2.122961 4.275285 4.343640 9.830332 5.716315 36 H 3.506325 1.079731 2.214459 6.623236 2.942863 37 H 4.850626 2.747842 2.735897 4.591708 2.165191 38 H 6.887370 5.079677 4.657987 2.679448 3.413824 39 H 6.196155 5.896082 4.643749 2.681885 3.413399 40 H 3.788688 4.046149 2.694748 4.602345 2.154041 41 H 4.923133 7.194680 6.342816 9.863034 6.982729 42 H 7.673692 10.099714 9.681854 14.015047 10.678680 43 H 6.543051 8.807182 8.698837 13.675112 9.906847 44 H 3.396149 5.163802 5.015172 9.881561 6.127258 45 H 2.557768 3.943044 3.535079 8.124677 4.471798 46 H 2.782043 4.829458 4.234050 8.647557 5.140143 47 H 2.700094 4.497852 4.423014 9.490618 5.618597 48 H 3.448419 5.728360 5.436923 10.305529 6.569105 21 22 23 24 25 21 C 0.000000 22 C 1.387599 0.000000 23 C 2.418359 1.406025 0.000000 24 C 2.793100 2.429931 1.404788 0.000000 25 C 2.418617 2.794107 2.418942 1.388841 0.000000 26 C 8.088780 9.131932 9.085335 7.966399 6.752272 27 C 8.775109 9.687722 9.443127 8.210777 7.119858 28 C 10.160895 11.075660 10.810037 9.558076 8.489849 29 C 10.911696 11.925123 11.787198 10.592027 9.443893 30 C 10.377706 11.488762 11.512902 10.413148 9.178620 31 C 9.016310 10.149253 10.231563 9.181976 7.917156 32 H 7.894751 8.326740 8.024710 7.235611 6.742686 33 H 9.122600 10.075228 10.114325 9.192604 8.143497 34 H 5.167637 6.055067 5.888713 4.753409 3.564216 35 H 6.823567 8.095395 8.426999 7.563355 6.185399 36 H 2.934627 4.259013 5.288227 5.298297 4.299831 37 H 1.084735 2.134507 3.395333 3.877590 3.406961 38 H 2.149332 1.084427 2.160477 3.412031 3.878506 39 H 3.877620 3.412365 2.159483 1.084527 2.150011 40 H 3.400073 3.877400 3.400730 2.144529 1.083308 41 H 8.344056 9.143293 8.766577 7.480583 6.489565 42 H 11.989979 12.993329 12.828021 11.613168 10.486000 43 H 11.096603 12.259378 12.367966 11.316026 10.049655 44 H 7.107491 8.260859 8.562490 7.769186 6.533030 45 H 5.434244 6.530199 6.814623 6.074254 4.880664 46 H 6.495608 7.488612 7.377335 6.220742 4.987606 47 H 6.812034 7.974390 8.142418 7.180537 5.865596 48 H 7.874339 8.983254 8.993808 7.881159 6.594494 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.415734 1.389559 0.000000 29 C 2.836341 2.436196 1.389372 0.000000 30 C 2.452587 2.794207 2.387962 1.394193 0.000000 31 C 1.398932 2.384091 2.726903 2.399591 1.387976 32 H 5.688765 5.705976 6.543681 7.297927 7.284723 33 H 3.185944 3.698998 4.111594 4.112488 3.644880 34 H 3.214103 3.633933 5.022741 5.907244 5.661930 35 H 2.777400 4.052907 5.012141 5.073344 4.123853 36 H 7.339135 8.362591 9.649273 10.071948 9.248222 37 H 8.395722 9.221049 10.591602 11.228119 10.570757 38 H 10.112804 10.714431 12.103749 12.922456 12.439252 39 H 8.183593 8.244285 9.540747 10.668428 10.630644 40 H 5.926780 6.177152 7.527311 8.533404 8.361530 41 H 2.151505 1.081659 2.148532 3.409364 3.875732 42 H 3.919936 3.411235 2.149886 1.083842 2.168400 43 H 3.418273 3.877675 3.386459 2.168536 1.084077 44 H 2.743932 4.001719 4.938693 4.989372 4.046721 45 H 3.475247 4.517110 5.741059 6.155992 5.439961 46 H 3.350617 3.677065 4.766435 5.482918 5.270420 47 H 4.035558 4.746713 5.666471 6.001836 5.457339 48 H 2.697387 3.209943 3.955800 4.281915 3.906678 31 32 33 34 35 31 C 0.000000 32 H 6.528697 0.000000 33 H 3.145170 4.169207 0.000000 34 H 4.455640 4.971960 4.950634 0.000000 35 H 2.854279 7.158598 4.845176 3.513480 0.000000 36 H 7.887113 8.744761 8.597392 5.287690 5.219257 37 H 9.188800 8.379013 9.320149 5.705888 6.838914 38 H 11.084803 9.094583 10.923804 7.082657 8.964620 39 H 9.474117 7.260433 9.448099 5.024269 8.099488 40 H 7.157221 6.361398 7.542436 2.759017 5.643094 41 H 3.372935 5.372192 4.249949 3.197140 4.532763 42 H 3.394447 8.085403 4.876931 6.960867 6.080211 43 H 2.137868 8.064633 4.148527 6.580790 4.595825 44 H 2.799841 5.174070 2.715639 3.639562 2.585936 45 H 4.107937 4.603921 3.807859 2.551648 3.032189 46 H 4.288613 7.444696 6.296486 2.701945 3.066720 47 H 4.475380 8.624587 6.897867 3.934609 2.519625 48 H 3.120032 7.939286 5.807478 3.790809 2.480604 36 37 38 39 40 36 H 0.000000 37 H 2.311141 0.000000 38 H 4.717754 2.458685 0.000000 39 H 6.312812 4.962075 4.307540 0.000000 40 H 4.772968 4.303743 4.961807 2.473938 0.000000 41 H 8.271582 8.900655 10.192667 7.410819 5.498717 42 H 11.133849 12.311150 13.995588 11.649650 9.556185 43 H 9.751117 11.205593 13.177436 11.587032 9.276547 44 H 6.057853 7.134617 9.075311 8.272847 6.079459 45 H 4.852185 5.555115 7.358201 6.633238 4.551885 46 H 5.837990 6.924751 8.510817 6.449907 4.116563 47 H 5.385720 6.989344 8.898824 7.604496 5.218752 48 H 6.721842 8.148111 9.969637 8.150417 5.763513 41 42 43 44 45 41 H 0.000000 42 H 4.292674 0.000000 43 H 4.959307 2.529984 0.000000 44 H 4.493821 5.989036 4.518472 0.000000 45 H 4.604415 7.214472 6.081714 1.771225 0.000000 46 H 3.508122 6.438425 6.107697 4.785607 4.421369 47 H 4.906266 6.916784 6.042713 4.936285 4.836294 48 H 3.558798 5.178427 4.608302 4.443589 4.755525 46 47 48 46 H 0.000000 47 H 1.775548 0.000000 48 H 1.773756 1.770710 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): 0.2284339 0.0717811 0.0648629 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3106.2903177703 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.019206 -0.007374 0.011449 Rot= 1.000000 0.000361 0.000224 -0.000382 Ang= 0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3687 3686. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3269 382. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43419830 A.U. after 10 cycles NFock= 10 Conv=0.87D-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 0.000473471 -0.000172435 -0.000256364 2 9 -0.000324773 -0.000205959 -0.000247072 3 9 0.000450182 -0.000161409 -0.000287132 4 8 0.000983941 0.001039543 -0.001075040 5 7 0.001644387 0.000179812 0.000718801 6 7 -0.000468077 -0.000713495 0.000613721 7 7 0.000494255 0.000827163 -0.000322775 8 7 -0.000345423 -0.000662138 0.000333068 9 7 -0.000048708 -0.000091568 0.000065474 10 6 -0.001360979 0.000016639 -0.001001203 11 6 0.000013352 -0.000204277 0.000320948 12 6 -0.000212431 0.000092065 -0.000022721 13 6 -0.000127132 0.000188595 0.000188737 14 6 0.000151739 -0.000176388 -0.000238600 15 6 -0.000196963 -0.000030760 -0.000069696 16 6 -0.001448178 0.000582729 0.000151085 17 6 0.000227160 -0.000011199 -0.000095926 18 6 0.000124355 -0.000103587 0.000325322 19 6 0.000200168 0.000127254 -0.000060353 20 6 0.000132874 -0.000081760 0.000021247 21 6 -0.000093018 0.000093911 -0.000135184 22 6 0.000204612 -0.000120341 0.000083545 23 6 -0.000260860 0.000028492 -0.000018233 24 6 0.000189428 -0.000127339 0.000110627 25 6 -0.000238483 0.000088235 0.000031323 26 6 0.000154261 -0.000351722 0.000120100 27 6 -0.000042542 -0.000166100 0.000037397 28 6 -0.000700783 0.000270648 0.000481453 29 6 0.000293644 -0.000121362 -0.000140311 30 6 -0.000155913 0.000016657 0.000129825 31 6 -0.000087464 0.000000368 -0.000073013 32 1 -0.000122001 -0.000037978 -0.000047816 33 1 0.000140877 0.000091606 0.000024748 34 1 -0.000220855 -0.000268816 0.000504560 35 1 -0.000035542 0.000056970 -0.000032245 36 1 -0.000016459 0.000009521 -0.000044442 37 1 -0.000004388 0.000005093 -0.000024191 38 1 0.000018598 -0.000007832 -0.000026216 39 1 -0.000034337 0.000015491 0.000030320 40 1 0.000041743 -0.000041207 0.000017838 41 1 0.000060009 -0.000040790 0.000100461 42 1 -0.000043751 0.000016638 0.000021452 43 1 0.000012501 0.000014012 -0.000046172 44 1 0.000359561 0.000072531 0.000052213 45 1 0.000266202 0.000054199 -0.000198819 46 1 -0.000028173 0.000004057 -0.000029970 47 1 -0.000040495 -0.000046988 -0.000015420 48 1 0.000020408 0.000053219 0.000024648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001644387 RMS 0.000356823 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 0.001321595 RMS 0.000309664 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= -6.71D-05 DEPred=-1.39D-04 R= 4.83D-01 Trust test= 4.83D-01 RLast= 1.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00212 0.00230 0.00238 0.00403 0.00664 Eigenvalues --- 0.01013 0.01105 0.01163 0.01297 0.01437 Eigenvalues --- 0.01602 0.01606 0.01652 0.01667 0.01738 Eigenvalues --- 0.01918 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02160 Eigenvalues --- 0.02161 0.02163 0.02168 0.02185 0.02194 Eigenvalues --- 0.02199 0.02211 0.02220 0.02227 0.02287 Eigenvalues --- 0.02398 0.02453 0.02490 0.04071 0.04230 Eigenvalues --- 0.04636 0.05003 0.05369 0.05521 0.05555 Eigenvalues --- 0.05802 0.06448 0.07191 0.09632 0.12870 Eigenvalues --- 0.15641 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16412 Eigenvalues --- 0.17284 0.17764 0.18189 0.21988 0.22071 Eigenvalues --- 0.22381 0.22863 0.23341 0.23555 0.23659 Eigenvalues --- 0.23800 0.24454 0.24540 0.24665 0.24993 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25286 0.26438 0.28187 0.28822 Eigenvalues --- 0.29266 0.30195 0.31815 0.32446 0.34085 Eigenvalues --- 0.34340 0.34399 0.34479 0.34609 0.34690 Eigenvalues --- 0.35239 0.35347 0.35370 0.35386 0.35437 Eigenvalues --- 0.35457 0.35524 0.35751 0.35788 0.35834 Eigenvalues --- 0.35946 0.37916 0.40571 0.41136 0.41854 Eigenvalues --- 0.42313 0.42767 0.43860 0.44755 0.44775 Eigenvalues --- 0.45913 0.46054 0.46077 0.46362 0.46401 Eigenvalues --- 0.47215 0.47512 0.47628 0.48334 0.50342 Eigenvalues --- 0.51802 0.51930 0.52943 0.54772 0.57951 Eigenvalues --- 0.60785 0.63496 1.25441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.25407551D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64866 0.35134 Iteration 1 RMS(Cart)= 0.05507428 RMS(Int)= 0.00056574 Iteration 2 RMS(Cart)= 0.00110259 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31930 -0.00055 0.00033 -0.00197 -0.00163 3.31766 R2 3.26454 0.00014 0.00053 -0.00110 -0.00057 3.26397 R3 2.57977 0.00007 0.00036 -0.00079 -0.00043 2.57934 R4 2.55045 0.00056 -0.00109 0.00334 0.00224 2.55269 R5 2.66677 0.00008 -0.00059 0.00156 0.00097 2.66775 R6 1.84461 0.00060 0.00169 -0.00340 -0.00171 1.84290 R7 2.57452 -0.00087 -0.00041 -0.00008 -0.00049 2.57402 R8 2.55583 0.00018 0.00100 -0.00224 -0.00124 2.55460 R9 2.74301 0.00037 -0.00121 0.00359 0.00238 2.74540 R10 2.50296 0.00013 -0.00018 0.00058 0.00040 2.50336 R11 2.57726 -0.00005 -0.00022 0.00048 0.00026 2.57751 R12 2.50131 -0.00041 -0.00147 0.00319 0.00171 2.50303 R13 2.46492 0.00061 -0.00018 0.00107 0.00089 2.46582 R14 2.61972 0.00010 -0.00022 0.00070 0.00047 2.62019 R15 2.19929 0.00004 -0.00018 0.00047 0.00029 2.19957 R16 2.04363 -0.00013 0.00017 -0.00066 -0.00049 2.04315 R17 2.04214 -0.00006 0.00052 -0.00139 -0.00087 2.04127 R18 2.95466 0.00036 0.00044 -0.00021 0.00023 2.95489 R19 2.06158 -0.00024 0.00063 -0.00201 -0.00138 2.06020 R20 2.06050 -0.00024 0.00050 -0.00168 -0.00118 2.05932 R21 2.97749 0.00118 0.00121 0.00005 0.00126 2.97874 R22 2.89538 -0.00034 -0.00019 -0.00029 -0.00048 2.89490 R23 2.91554 0.00007 0.00040 -0.00080 -0.00041 2.91514 R24 2.85440 0.00070 0.00036 0.00057 0.00092 2.85532 R25 2.06540 0.00007 0.00053 -0.00116 -0.00064 2.06477 R26 2.06344 -0.00003 0.00054 -0.00137 -0.00083 2.06261 R27 2.06580 0.00006 0.00096 -0.00225 -0.00129 2.06451 R28 2.06443 -0.00001 0.00071 -0.00175 -0.00104 2.06339 R29 2.59489 -0.00018 -0.00004 -0.00018 -0.00022 2.59467 R30 2.04040 -0.00003 0.00040 -0.00103 -0.00063 2.03976 R31 2.78507 0.00018 0.00010 0.00007 0.00018 2.78524 R32 2.70694 0.00009 0.00038 -0.00078 -0.00040 2.70654 R33 2.65770 -0.00004 -0.00030 0.00068 0.00038 2.65808 R34 2.65641 -0.00006 -0.00035 0.00078 0.00043 2.65684 R35 2.62218 0.00019 0.00028 -0.00042 -0.00015 2.62204 R36 2.04985 0.00000 0.00061 -0.00150 -0.00089 2.04896 R37 2.65700 -0.00013 -0.00029 0.00052 0.00023 2.65723 R38 2.04927 -0.00003 0.00044 -0.00114 -0.00070 2.04857 R39 2.65466 -0.00008 -0.00023 0.00045 0.00022 2.65489 R40 2.62453 0.00018 0.00030 -0.00048 -0.00019 2.62434 R41 2.04946 -0.00005 0.00039 -0.00104 -0.00065 2.04881 R42 2.04716 -0.00001 0.00038 -0.00095 -0.00057 2.04658 R43 2.64475 -0.00019 0.00000 -0.00028 -0.00028 2.64447 R44 2.64360 0.00033 0.00024 -0.00011 0.00013 2.64373 R45 2.62589 -0.00015 0.00013 -0.00055 -0.00042 2.62547 R46 2.04404 0.00011 0.00031 -0.00056 -0.00025 2.04379 R47 2.62553 -0.00013 0.00008 -0.00039 -0.00031 2.62522 R48 2.63464 0.00014 0.00019 -0.00027 -0.00008 2.63456 R49 2.04816 -0.00002 0.00040 -0.00101 -0.00061 2.04755 R50 2.62290 0.00000 0.00007 -0.00015 -0.00008 2.62282 R51 2.04861 0.00002 0.00046 -0.00111 -0.00065 2.04796 A1 1.55773 0.00024 -0.00030 0.00132 0.00102 1.55875 A2 1.86534 -0.00020 0.00098 -0.00322 -0.00224 1.86309 A3 1.90769 0.00055 0.00035 0.00050 0.00085 1.90855 A4 2.10504 -0.00011 -0.00137 0.00316 0.00179 2.10682 A5 2.26991 -0.00044 0.00101 -0.00355 -0.00255 2.26737 A6 1.78870 -0.00101 -0.00173 0.00144 -0.00030 1.78841 A7 1.78873 -0.00098 -0.00137 0.00075 -0.00063 1.78811 A8 1.96578 0.00040 0.00066 -0.00038 0.00027 1.96605 A9 2.00933 0.00118 0.00217 -0.00194 0.00023 2.00955 A10 2.12327 -0.00063 -0.00094 0.00045 -0.00048 2.12279 A11 2.15057 -0.00056 -0.00123 0.00148 0.00025 2.15081 A12 1.93031 0.00026 0.00058 -0.00074 -0.00015 1.93016 A13 2.14525 0.00003 0.00035 -0.00057 -0.00022 2.14504 A14 2.20759 -0.00029 -0.00093 0.00128 0.00035 2.20794 A15 1.97500 0.00045 0.00058 -0.00027 0.00031 1.97531 A16 1.90061 -0.00030 0.00035 -0.00168 -0.00133 1.89928 A17 1.85469 -0.00024 -0.00168 0.00217 0.00049 1.85518 A18 1.92167 0.00013 0.00050 0.00047 0.00097 1.92265 A19 1.91419 -0.00018 -0.00008 -0.00084 -0.00093 1.91327 A20 1.89514 0.00013 0.00025 0.00023 0.00047 1.89561 A21 1.92227 -0.00073 -0.00019 -0.00167 -0.00186 1.92041 A22 1.91841 0.00104 0.00130 0.00241 0.00371 1.92212 A23 1.87017 -0.00040 -0.00215 0.00109 -0.00106 1.86911 A24 1.90712 0.00026 0.00103 0.00035 0.00137 1.90849 A25 1.91440 0.00084 0.00043 0.00127 0.00171 1.91611 A26 1.93131 -0.00104 -0.00048 -0.00345 -0.00393 1.92738 A27 1.94729 -0.00022 0.00022 0.00010 0.00032 1.94761 A28 1.93128 0.00132 0.00232 0.00193 0.00425 1.93552 A29 1.88399 -0.00046 -0.00057 -0.00232 -0.00289 1.88110 A30 1.91181 -0.00065 -0.00054 0.00089 0.00035 1.91216 A31 1.89978 0.00021 -0.00075 -0.00070 -0.00145 1.89833 A32 1.88831 -0.00022 -0.00077 0.00000 -0.00077 1.88754 A33 1.92399 0.00005 0.00000 0.00021 0.00021 1.92420 A34 1.92590 0.00006 0.00047 -0.00086 -0.00039 1.92552 A35 1.93188 -0.00010 -0.00032 0.00029 -0.00004 1.93185 A36 1.89710 -0.00003 0.00006 -0.00011 -0.00005 1.89705 A37 1.89521 0.00001 -0.00035 0.00078 0.00043 1.89564 A38 1.88886 0.00002 0.00014 -0.00030 -0.00016 1.88870 A39 1.97988 -0.00041 -0.00019 -0.00055 -0.00075 1.97914 A40 2.13302 0.00005 -0.00091 0.00221 0.00128 2.13430 A41 2.17010 0.00035 0.00104 -0.00182 -0.00079 2.16930 A42 1.93146 0.00014 0.00039 -0.00071 -0.00033 1.93113 A43 2.10590 -0.00011 0.00029 -0.00100 -0.00071 2.10519 A44 2.24556 -0.00004 -0.00069 0.00169 0.00100 2.24657 A45 1.98986 -0.00038 -0.00056 0.00033 -0.00023 1.98963 A46 2.08673 0.00035 0.00017 0.00053 0.00070 2.08743 A47 2.20651 0.00003 0.00039 -0.00085 -0.00046 2.20605 A48 2.11664 -0.00013 0.00041 -0.00135 -0.00094 2.11570 A49 2.09572 0.00020 0.00013 0.00020 0.00033 2.09605 A50 2.07083 -0.00007 -0.00054 0.00115 0.00061 2.07144 A51 2.11076 0.00003 0.00029 -0.00062 -0.00033 2.11043 A52 2.09739 -0.00004 -0.00048 0.00104 0.00056 2.09794 A53 2.07489 0.00001 0.00019 -0.00040 -0.00022 2.07467 A54 2.09295 0.00000 0.00051 -0.00125 -0.00074 2.09221 A55 2.09957 0.00001 0.00034 -0.00077 -0.00043 2.09914 A56 2.09063 -0.00002 -0.00085 0.00202 0.00117 2.09180 A57 2.09589 0.00004 0.00043 -0.00097 -0.00053 2.09536 A58 2.09900 -0.00004 0.00061 -0.00160 -0.00099 2.09801 A59 2.08829 0.00001 -0.00104 0.00257 0.00152 2.08981 A60 2.09379 -0.00001 0.00074 -0.00187 -0.00113 2.09266 A61 2.09069 -0.00001 -0.00086 0.00208 0.00122 2.09191 A62 2.09871 0.00002 0.00012 -0.00021 -0.00009 2.09861 A63 2.10971 0.00004 0.00004 0.00003 0.00007 2.10977 A64 2.08211 0.00004 -0.00041 0.00119 0.00077 2.08289 A65 2.09134 -0.00008 0.00037 -0.00122 -0.00085 2.09049 A66 2.10536 -0.00073 -0.00119 0.00108 -0.00013 2.10523 A67 2.13840 0.00066 0.00106 -0.00088 0.00018 2.13858 A68 2.03930 0.00007 0.00013 -0.00008 0.00004 2.03935 A69 2.09482 -0.00003 0.00034 -0.00097 -0.00064 2.09419 A70 2.08923 -0.00005 -0.00024 0.00041 0.00017 2.08941 A71 2.09913 0.00007 -0.00010 0.00057 0.00046 2.09959 A72 2.07040 -0.00009 0.00050 -0.00143 -0.00093 2.06947 A73 2.07501 -0.00004 0.00002 -0.00012 -0.00010 2.07491 A74 2.13778 0.00013 -0.00052 0.00155 0.00103 2.13881 A75 2.06225 -0.00003 0.00029 -0.00081 -0.00052 2.06174 A76 2.09865 0.00006 -0.00059 0.00169 0.00110 2.09975 A77 2.12228 -0.00003 0.00030 -0.00088 -0.00058 2.12170 A78 2.08033 0.00000 0.00014 -0.00028 -0.00014 2.08019 A79 2.12218 -0.00005 0.00024 -0.00082 -0.00058 2.12160 A80 2.08067 0.00005 -0.00038 0.00109 0.00071 2.08139 A81 2.08111 0.00033 0.00090 -0.00137 -0.00048 2.08063 A82 2.05019 -0.00018 -0.00053 0.00079 0.00026 2.05045 A83 2.15188 -0.00015 -0.00037 0.00059 0.00022 2.15210 A84 3.14189 -0.00014 -0.00080 -0.00371 -0.00450 3.13739 A85 3.14092 0.00016 0.00123 0.00342 0.00465 3.14557 D1 -0.00185 0.00012 0.00041 0.00541 0.00583 0.00397 D2 3.11966 -0.00014 -0.00233 -0.00265 -0.00499 3.11467 D3 0.00735 -0.00008 -0.00021 -0.00365 -0.00386 0.00349 D4 -3.11186 -0.00003 0.00027 -0.00268 -0.00241 -3.11427 D5 1.20258 0.00011 -0.01240 0.03506 0.02266 1.22523 D6 -0.89961 -0.00042 -0.01439 0.03416 0.01977 -0.87984 D7 -2.99921 0.00047 -0.01326 0.03630 0.02304 -2.97617 D8 0.00310 -0.00004 -0.00004 -0.00153 -0.00156 0.00154 D9 3.11275 0.00001 -0.00026 0.00161 0.00135 3.11411 D10 -0.00398 0.00000 -0.00035 0.00128 0.00093 -0.00305 D11 -3.13693 0.00005 -0.00075 0.00357 0.00282 -3.13411 D12 -3.10965 -0.00007 -0.00003 -0.00242 -0.00245 -3.11211 D13 0.04058 -0.00002 -0.00043 -0.00013 -0.00056 0.04002 D14 -1.57224 0.00014 -0.00072 0.00538 0.00466 -1.56758 D15 2.56784 -0.00011 -0.00203 0.00620 0.00417 2.57201 D16 0.52942 0.00002 -0.00160 0.00563 0.00402 0.53344 D17 1.52996 0.00023 -0.00103 0.00938 0.00835 1.53831 D18 -0.61314 -0.00002 -0.00233 0.01019 0.00786 -0.60529 D19 -2.65157 0.00010 -0.00191 0.00962 0.00771 -2.64386 D20 -0.00135 0.00007 0.00041 0.00135 0.00176 0.00041 D21 3.13323 0.00001 -0.00003 0.00045 0.00042 3.13365 D22 -0.00094 -0.00008 -0.00061 -0.00062 -0.00123 -0.00216 D23 -3.13539 -0.00001 -0.00016 0.00030 0.00014 -3.13525 D24 0.00292 0.00004 0.00054 -0.00042 0.00013 0.00304 D25 3.13548 -0.00001 0.00097 -0.00282 -0.00185 3.13364 D26 -0.00420 -0.00013 -0.00050 -0.00562 -0.00612 -0.01032 D27 -3.12522 0.00014 0.00234 0.00259 0.00492 -3.12030 D28 0.01018 0.00006 0.00034 0.00275 0.00309 0.01327 D29 3.13914 0.00005 -0.00015 0.00334 0.00319 -3.14086 D30 0.91079 -0.00054 -0.01364 0.02454 0.01090 0.92169 D31 3.01976 0.00046 -0.01150 0.02669 0.01519 3.03495 D32 -1.14345 -0.00013 -0.01116 0.02345 0.01228 -1.13117 D33 3.04217 -0.00053 -0.01240 0.02252 0.01011 3.05228 D34 -1.13204 0.00047 -0.01026 0.02466 0.01440 -1.11764 D35 0.98793 -0.00011 -0.00993 0.02142 0.01149 0.99942 D36 -1.15666 -0.00040 -0.01184 0.02256 0.01072 -1.14594 D37 0.95231 0.00060 -0.00969 0.02470 0.01501 0.96732 D38 3.07228 0.00002 -0.00936 0.02146 0.01210 3.08438 D39 -1.04267 0.00000 -0.00041 -0.02596 -0.02637 -1.06903 D40 1.09069 -0.00005 0.00070 -0.02338 -0.02268 1.06801 D41 -3.12925 0.00016 0.00074 -0.02368 -0.02294 3.13100 D42 3.12920 0.00008 -0.00165 -0.02562 -0.02727 3.10193 D43 -1.02063 0.00003 -0.00054 -0.02304 -0.02358 -1.04421 D44 1.04261 0.00024 -0.00049 -0.02334 -0.02384 1.01877 D45 1.01950 -0.00047 -0.00255 -0.02524 -0.02779 0.99171 D46 -3.13033 -0.00052 -0.00144 -0.02266 -0.02410 3.12875 D47 -1.06709 -0.00031 -0.00139 -0.02296 -0.02436 -1.09144 D48 -0.00585 0.00013 -0.00669 -0.03480 -0.04148 -0.04733 D49 -3.13014 -0.00003 -0.00633 -0.04347 -0.04980 3.10325 D50 2.08061 -0.00050 -0.00793 -0.03545 -0.04338 2.03722 D51 -1.04368 -0.00067 -0.00758 -0.04412 -0.05170 -1.09538 D52 -2.09721 -0.00030 -0.00668 -0.03640 -0.04308 -2.14029 D53 1.06169 -0.00046 -0.00632 -0.04507 -0.05140 1.01029 D54 1.00535 0.00053 0.00029 0.00539 0.00568 1.01102 D55 3.10097 0.00057 0.00066 0.00484 0.00550 3.10648 D56 -1.09178 0.00056 0.00093 0.00410 0.00503 -1.08674 D57 -1.13917 -0.00054 -0.00243 0.00224 -0.00020 -1.13937 D58 0.95646 -0.00051 -0.00206 0.00169 -0.00037 0.95609 D59 3.04689 -0.00052 -0.00179 0.00095 -0.00084 3.04605 D60 3.08256 -0.00004 -0.00076 0.00214 0.00138 3.08394 D61 -1.10500 0.00000 -0.00038 0.00159 0.00120 -1.10379 D62 0.98544 -0.00001 -0.00011 0.00084 0.00073 0.98617 D63 2.37828 -0.00004 -0.00432 0.00084 -0.00348 2.37480 D64 -0.78561 -0.00034 -0.00739 -0.00810 -0.01549 -0.80111 D65 -1.75092 0.00013 -0.00284 0.00288 0.00005 -1.75087 D66 1.36837 -0.00017 -0.00591 -0.00606 -0.01197 1.35640 D67 0.31767 -0.00010 -0.00449 0.00255 -0.00194 0.31573 D68 -2.84623 -0.00040 -0.00756 -0.00640 -0.01396 -2.86018 D69 -0.01137 0.00003 -0.00001 0.00140 0.00139 -0.00998 D70 -3.13929 0.00004 0.00051 0.00075 0.00127 -3.13803 D71 3.10557 -0.00002 -0.00053 0.00028 -0.00024 3.10533 D72 -0.02236 -0.00002 0.00000 -0.00037 -0.00037 -0.02273 D73 2.88475 -0.00003 0.00138 -0.00542 -0.00403 2.88072 D74 -0.26009 -0.00004 0.00105 -0.00469 -0.00364 -0.26373 D75 -0.27119 -0.00005 0.00083 -0.00474 -0.00391 -0.27510 D76 2.86715 -0.00005 0.00049 -0.00401 -0.00352 2.86363 D77 3.12765 0.00000 -0.00044 0.00124 0.00079 3.12844 D78 -0.03272 0.00000 -0.00084 0.00209 0.00124 -0.03148 D79 -0.01074 0.00001 -0.00012 0.00052 0.00041 -0.01033 D80 3.11208 0.00000 -0.00051 0.00137 0.00086 3.11294 D81 -3.13058 0.00000 0.00052 -0.00142 -0.00090 -3.13148 D82 0.00305 -0.00001 0.00109 -0.00293 -0.00184 0.00121 D83 0.00785 -0.00001 0.00020 -0.00072 -0.00052 0.00733 D84 3.14148 -0.00001 0.00077 -0.00223 -0.00146 3.14002 D85 0.00593 0.00000 -0.00009 0.00025 0.00016 0.00609 D86 3.13852 -0.00001 -0.00018 0.00025 0.00007 3.13859 D87 -3.11712 0.00001 0.00031 -0.00061 -0.00030 -3.11742 D88 0.01547 0.00000 0.00022 -0.00060 -0.00038 0.01509 D89 3.14103 -0.00002 0.00019 -0.00097 -0.00078 3.14025 D90 0.00191 -0.00001 0.00022 -0.00084 -0.00062 0.00129 D91 0.00839 -0.00001 0.00027 -0.00096 -0.00069 0.00770 D92 -3.13073 0.00000 0.00030 -0.00083 -0.00053 -3.13125 D93 3.13932 0.00002 -0.00011 0.00078 0.00067 3.13999 D94 0.00083 0.00001 -0.00052 0.00156 0.00103 0.00186 D95 -0.00475 0.00001 -0.00014 0.00065 0.00051 -0.00425 D96 3.13994 0.00000 -0.00056 0.00143 0.00087 3.14082 D97 -0.00020 0.00000 -0.00007 0.00014 0.00006 -0.00014 D98 -3.13379 0.00000 -0.00064 0.00164 0.00100 -3.13279 D99 3.13827 0.00001 0.00035 -0.00064 -0.00030 3.13797 D100 0.00468 0.00001 -0.00022 0.00086 0.00064 0.00532 D101 -3.12717 -0.00003 0.00039 -0.00312 -0.00273 -3.12990 D102 0.01183 -0.00010 -0.00088 -0.00225 -0.00313 0.00870 D103 -0.00193 0.00013 0.00006 0.00506 0.00513 0.00320 D104 3.13707 0.00006 -0.00121 0.00594 0.00473 -3.14139 D105 -0.01152 -0.00018 -0.00093 -0.00121 -0.00215 -0.01366 D106 3.12617 0.00005 -0.00035 0.00400 0.00366 3.12982 D107 -3.13642 -0.00033 -0.00057 -0.00959 -0.01016 3.13660 D108 0.00126 -0.00010 0.00001 -0.00437 -0.00436 -0.00310 D109 -3.14062 -0.00005 0.00015 -0.00225 -0.00210 3.14047 D110 0.00129 -0.00007 -0.00007 -0.00242 -0.00250 -0.00121 D111 0.00358 0.00002 0.00142 -0.00313 -0.00170 0.00188 D112 -3.13770 0.00000 0.00120 -0.00330 -0.00210 -3.13979 D113 -3.14112 -0.00005 -0.00022 -0.00144 -0.00165 3.14041 D114 -0.00074 0.00001 -0.00029 0.00102 0.00073 -0.00001 D115 0.00016 -0.00003 0.00000 -0.00126 -0.00126 -0.00110 D116 3.14054 0.00003 -0.00007 0.00119 0.00112 -3.14152 D117 -0.00085 0.00006 0.00007 0.00205 0.00212 0.00127 D118 3.14157 0.00010 0.00020 0.00314 0.00334 -3.13828 D119 -3.14122 0.00000 0.00015 -0.00044 -0.00029 -3.14152 D120 0.00120 0.00004 0.00028 0.00065 0.00093 0.00212 D121 3.13788 0.00023 0.00050 0.00594 0.00644 -3.13886 D122 0.00013 0.00000 -0.00008 0.00082 0.00074 0.00087 D123 -0.00452 0.00019 0.00037 0.00488 0.00525 0.00073 D124 3.14092 -0.00004 -0.00021 -0.00025 -0.00046 3.14046 Item Value Threshold Converged? Maximum Force 0.001322 0.000002 NO RMS Force 0.000310 0.000001 NO Maximum Displacement 0.268519 0.000006 NO RMS Displacement 0.055138 0.000004 NO Predicted change in Energy=-9.507969D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.983031 7.962086 6.704032 2 9 0 -2.046306 10.747657 2.761074 3 9 0 2.405048 9.410938 -0.068719 4 8 0 1.096806 8.434595 4.464121 5 7 0 1.130074 11.241504 5.081076 6 7 0 2.141426 10.971293 5.952576 7 7 0 2.724176 12.665728 4.559833 8 7 0 -0.488600 7.376073 6.507540 9 7 0 3.757448 4.168276 12.012366 10 6 0 3.067429 11.849444 5.597257 11 6 0 1.501929 12.250928 4.262391 12 6 0 -0.096669 10.463548 5.103784 13 6 0 -0.046997 9.208769 4.172067 14 6 0 -1.351743 8.349779 4.382878 15 6 0 -1.382781 7.125208 3.445248 16 6 0 -1.469153 7.891266 5.817804 17 6 0 -2.193671 7.254649 8.067748 18 6 0 -0.870422 7.014955 7.790627 19 6 0 2.978852 4.655027 11.297052 20 6 0 0.120037 6.417200 8.703877 21 6 0 -0.125451 6.323941 10.085742 22 6 0 0.804791 5.745973 10.937692 23 6 0 2.015192 5.250882 10.420912 24 6 0 2.275740 5.346214 9.043674 25 6 0 1.336033 5.923451 8.199665 26 6 0 0.070791 9.652474 2.710555 27 6 0 1.201316 9.322937 1.954502 28 6 0 1.300690 9.744032 0.634252 29 6 0 0.309559 10.492562 0.011953 30 6 0 -0.824092 10.826282 0.751631 31 6 0 -0.920223 10.404308 2.070365 32 1 0 4.018705 11.908152 6.107738 33 1 0 0.859452 12.646407 3.489322 34 1 0 0.946376 8.029773 5.338504 35 1 0 -2.210511 8.986713 4.157775 36 1 0 -2.744116 7.039223 8.970907 37 1 0 -1.043391 6.720815 10.504675 38 1 0 0.605970 5.682065 12.001444 39 1 0 3.208673 4.965770 8.643240 40 1 0 1.535448 5.988502 7.137166 41 1 0 1.995990 8.742720 2.403430 42 1 0 0.424709 10.801795 -1.020095 43 1 0 -1.632318 11.405513 0.320651 44 1 0 -0.927998 11.109366 4.820281 45 1 0 -0.238841 10.146920 6.136782 46 1 0 -0.502488 6.501183 3.609608 47 1 0 -2.276764 6.526007 3.633122 48 1 0 -1.396458 7.440105 2.399834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.917701 0.000000 3 F 8.775006 5.441424 0.000000 4 O 4.678198 4.257908 4.817819 0.000000 5 N 5.505108 3.964302 5.612211 2.874105 0.000000 6 N 5.989998 5.269990 6.225768 3.121148 1.362115 7 N 7.700263 5.447204 5.667362 4.534312 2.200288 8 N 2.569865 5.275419 7.467332 2.794556 4.426789 9 N 9.381123 12.749833 13.238848 9.069537 10.245801 10 C 7.276302 5.950475 6.203896 4.102261 2.095084 11 C 6.668632 4.135668 5.257345 3.843074 1.351835 12 C 4.141159 3.061062 5.841350 2.439304 1.452801 13 C 4.072513 2.890729 4.902822 1.411711 2.518691 14 C 2.863418 2.976993 5.920832 2.451364 3.874142 15 C 3.725700 3.745731 5.649794 2.983446 5.092571 16 C 1.755631 4.223231 7.209022 2.951578 4.303818 17 C 1.727217 6.354811 9.591657 5.020521 5.988531 18 C 2.557511 6.372769 8.845268 4.117160 5.404385 19 C 8.220494 11.629071 12.334046 8.032197 9.243269 20 C 4.001885 7.665691 9.546841 4.795778 6.117089 21 C 4.720725 8.769818 10.910822 6.127919 7.127794 22 C 6.097756 10.000135 11.710417 7.015774 8.037825 23 C 6.793237 10.265644 11.291165 6.816365 8.073713 24 C 6.322293 9.344878 9.978698 5.648035 7.195081 25 C 5.004724 8.018195 9.037230 4.507478 6.168444 26 C 5.303876 2.384131 3.637507 2.368739 3.044087 27 C 6.474466 3.636954 2.355873 2.664256 3.668983 28 C 7.639884 4.090601 1.350824 4.052664 4.695293 29 C 7.875810 3.629440 2.359554 4.967573 5.189428 30 C 6.949512 2.353264 3.619878 4.815869 4.768151 31 C 5.629431 1.364928 4.076751 3.698410 3.737512 32 H 8.059237 7.023622 6.854822 4.827480 3.137298 33 H 6.858710 3.546693 5.051413 4.329657 2.140250 34 H 4.160468 4.794392 5.768310 0.975221 3.227264 35 H 2.851329 2.253589 6.272687 3.367050 4.134740 36 H 2.459162 7.266461 10.670228 6.083655 6.913704 37 H 4.443854 8.785480 11.442252 6.633685 7.387557 38 H 6.792790 10.866427 12.760486 8.039190 8.892331 39 H 7.146722 9.779821 9.813437 5.827329 7.509622 40 H 4.949676 7.391124 8.024590 3.649788 5.655605 41 H 6.625347 4.526350 2.593330 2.269344 3.763445 42 H 8.907232 4.517309 2.600259 6.010988 6.157530 43 H 7.377613 2.561215 4.519985 5.782976 5.506301 44 H 4.204409 2.371029 6.155986 3.373586 2.078734 45 H 3.553288 3.875981 6.785282 2.741132 2.046108 46 H 4.226440 4.597384 5.518200 2.650663 5.225048 47 H 3.462893 4.316933 6.629164 3.964119 5.994917 48 H 4.616904 3.390088 4.942609 3.386245 5.293681 6 7 8 9 10 6 N 0.000000 7 N 2.269458 0.000000 8 N 4.488945 6.488138 0.000000 9 N 9.252763 11.349651 7.656500 0.000000 10 C 1.324719 1.363961 5.786622 10.031455 0.000000 11 C 2.214305 1.324545 5.724256 11.422729 2.096150 12 C 2.446900 3.619758 3.414182 10.110053 3.489375 13 C 3.326545 4.447508 3.001370 10.067307 4.324810 14 C 4.640961 5.939011 2.491447 10.089494 5.766407 15 C 5.787841 6.986184 3.200020 10.419257 6.837684 16 C 4.747738 6.477808 1.304854 8.919115 6.024649 17 C 6.089373 8.109899 2.314359 7.778273 7.409091 18 C 5.301158 7.435752 1.386545 6.880686 6.609828 19 C 8.316245 10.470258 6.508974 1.163964 9.179060 20 C 5.691699 7.937175 2.472604 5.406896 6.917187 21 C 6.619643 8.881120 3.747317 4.841041 7.802061 22 C 7.344518 9.604381 4.894521 3.515997 8.419747 23 C 7.259826 9.478125 5.108806 2.596193 8.241109 24 C 6.419848 8.595418 4.265429 3.520813 7.402470 25 C 5.583796 7.786759 2.881437 4.845677 6.699824 26 C 4.066634 4.420405 4.462287 11.410151 4.705269 27 C 4.425548 4.503455 5.232232 11.587276 4.809914 28 C 5.522461 5.096353 6.580600 12.906827 5.673230 29 C 6.235055 5.588939 7.248601 13.996230 6.375154 30 C 5.988752 5.520523 6.719150 13.860869 6.298482 31 C 4.976618 4.959145 5.389344 12.633767 5.516226 32 H 2.103795 2.155397 6.404324 9.738509 1.081186 33 H 3.243005 2.150248 6.221198 12.366057 3.154949 34 H 3.233848 5.025831 1.962938 8.206931 4.376723 35 H 5.108740 6.168301 3.328743 10.978546 6.174462 36 H 6.959886 9.000964 3.356933 7.730663 8.264006 37 H 6.995086 9.212909 4.088305 5.642397 8.202708 38 H 8.180609 10.422855 5.852412 3.496211 9.225451 39 H 6.666708 8.729163 4.903122 3.505448 7.528806 40 H 5.157390 7.255416 2.533487 5.658452 6.250513 41 H 4.193343 4.535452 4.988450 10.787026 4.582602 42 H 7.182896 6.316439 8.320757 14.998526 7.202145 43 H 6.793251 6.207886 7.471417 14.769001 7.080061 44 H 3.274526 3.978502 4.120363 11.038942 4.137009 45 H 2.525706 4.196502 2.806677 9.286388 3.757804 46 H 5.697514 7.022529 3.027150 9.705454 6.730449 47 H 6.682876 7.972726 3.490332 10.591616 7.794690 48 H 6.132527 6.996596 4.207322 11.387203 7.042163 11 12 13 14 15 11 C 0.000000 12 C 2.541296 0.000000 13 C 3.414976 1.563661 0.000000 14 C 4.834969 2.561823 1.576283 0.000000 15 C 5.938206 3.943266 2.579499 1.542624 0.000000 16 C 5.500300 3.001695 2.542989 1.510971 2.494661 17 C 7.287044 4.845568 4.858304 3.935278 4.694870 18 C 6.744770 4.439664 4.311013 3.691366 4.376870 19 C 10.457795 9.030743 8.980966 8.956062 9.315389 20 C 7.461153 5.420384 5.325229 4.957018 5.514791 21 C 8.466933 6.477428 6.580269 6.174987 6.805811 22 C 9.346662 7.556628 7.647887 7.375366 7.926189 23 C 9.337638 7.739748 7.678904 7.576099 7.982432 24 C 8.434129 6.880274 6.636792 6.625938 6.920403 25 C 7.454302 5.678872 5.378441 5.261090 5.607196 26 C 3.347882 2.532475 1.531915 2.552897 3.006612 27 C 3.740300 3.592177 2.547334 3.655428 3.705387 28 C 4.414568 4.737830 3.823467 4.799119 4.686252 29 C 4.751822 5.108092 4.368272 5.143582 5.098098 30 C 4.445832 4.427410 3.862590 4.426900 4.611470 31 C 3.752573 3.143785 2.570795 3.123302 3.585633 32 H 3.139580 4.475612 5.250088 6.669248 7.690349 33 H 1.080193 2.878460 3.620103 4.914147 5.959295 34 H 4.391447 2.658251 1.933235 2.509378 3.134906 35 H 4.944518 2.746690 2.174926 1.092629 2.158248 36 H 8.207368 5.804276 5.916946 4.970540 5.691532 37 H 8.719341 6.638821 6.876382 6.342318 7.079140 38 H 10.190469 8.422232 8.611803 8.306135 8.902038 39 H 8.670544 7.326568 6.970927 7.099267 7.263866 40 H 6.890822 5.179236 4.654682 4.636551 4.841325 41 H 4.000919 3.825230 2.742094 3.908956 3.888165 42 H 5.582567 6.155335 5.451494 6.193568 6.060000 43 H 5.106422 5.111153 4.708750 5.090965 5.305317 44 H 2.742071 1.090213 2.192855 2.825987 4.239229 45 H 3.312170 1.089748 2.185643 2.746716 4.205200 46 H 6.124001 4.254127 2.802652 2.176348 1.091485 47 H 6.888339 4.734965 3.529806 2.178059 1.092494 48 H 5.917244 4.259344 2.844297 2.182194 1.091896 16 17 18 19 20 16 C 0.000000 17 C 2.447948 0.000000 18 C 2.240185 1.373039 0.000000 19 C 7.764029 6.628833 5.716746 0.000000 20 C 3.609406 2.541500 1.473887 4.242951 0.000000 21 C 4.741026 3.035795 2.509986 3.726828 1.406596 22 C 5.998863 4.416272 3.784266 2.458830 2.430918 23 C 6.348299 5.221780 4.284521 1.432238 2.810716 24 C 5.559474 4.956832 3.775336 2.459638 2.430952 25 C 4.173083 3.774691 2.495423 3.728480 1.405939 26 C 3.889509 6.291014 5.800821 10.351774 6.810971 27 C 4.909806 7.292155 6.609027 10.593973 7.427417 28 C 6.162304 8.582799 7.960860 11.933545 8.807985 29 C 6.605942 9.035821 8.601970 12.982889 9.601772 30 C 5.890377 8.255778 8.004738 12.796588 9.141641 31 C 4.545328 6.892794 6.649180 11.549406 7.809139 32 H 6.807057 8.005644 7.118922 8.978758 7.217347 33 H 5.784082 7.704194 7.294310 11.371661 8.157288 34 H 2.466515 4.231960 3.216135 7.143120 3.822167 35 H 2.122572 4.276473 4.345260 9.831697 5.718469 36 H 3.506218 1.079396 2.214583 6.621760 2.943058 37 H 4.849534 2.747132 2.735414 4.590619 2.165322 38 H 6.886516 5.077891 4.656963 2.679840 3.413284 39 H 6.198683 5.895378 4.643827 2.681809 3.413210 40 H 3.793265 4.046657 2.696077 4.600676 2.154473 41 H 4.938638 7.200841 6.342191 9.837264 6.973010 42 H 7.669079 10.100844 9.677105 14.000662 10.671135 43 H 6.526504 8.806946 8.698163 13.686246 9.911230 44 H 3.412341 5.196808 5.058703 9.943367 6.180382 45 H 2.589091 3.989389 3.597681 8.194073 4.541980 46 H 2.782608 4.827299 4.228506 8.638565 5.132851 47 H 2.699815 4.494856 4.416075 9.479340 5.609727 48 H 3.448384 5.726709 5.433058 10.298568 6.564072 21 22 23 24 25 21 C 0.000000 22 C 1.387522 0.000000 23 C 2.417881 1.406146 0.000000 24 C 2.794203 2.431213 1.404905 0.000000 25 C 2.419424 2.794729 2.418171 1.388742 0.000000 26 C 8.093887 9.137028 9.088691 7.969571 6.755499 27 C 8.767630 9.677272 9.429959 8.199090 7.111730 28 C 10.151923 11.063058 10.792480 9.539911 8.475467 29 C 10.910905 11.922547 11.778405 10.579355 9.432340 30 C 10.386760 11.498636 11.517014 10.411440 9.174807 31 C 9.029248 10.163918 10.242368 9.188337 7.920674 32 H 8.011363 8.463459 8.181490 7.397072 6.884005 33 H 9.190015 10.153679 10.201788 9.281677 8.222688 34 H 5.157028 6.048694 5.890287 4.764135 3.574166 35 H 6.824853 8.097019 8.428516 7.566485 6.188571 36 H 2.934602 4.258577 5.286936 5.298162 4.299695 37 H 1.084264 2.133916 3.394503 3.878231 3.407421 38 H 2.148697 1.084059 2.160997 3.413111 3.878761 39 H 3.878379 3.413485 2.160048 1.084182 2.149580 40 H 3.400765 3.877715 3.399592 2.143674 1.083005 41 H 8.328800 9.123216 8.744903 7.463736 6.479209 42 H 11.987221 12.988244 12.815574 11.596083 10.470565 43 H 11.110806 12.275645 12.377362 11.317206 10.047037 44 H 7.160269 8.318129 8.622719 7.830384 6.590887 45 H 5.497482 6.595926 6.885175 6.149790 4.957157 46 H 6.489520 7.481987 7.368570 6.211407 4.978207 47 H 6.804798 7.966252 8.131477 7.168771 5.853946 48 H 7.869845 8.978341 8.987200 7.874645 6.588231 26 27 28 29 30 26 C 0.000000 27 C 1.399391 0.000000 28 C 2.414968 1.389336 0.000000 29 C 2.836408 2.436544 1.389207 0.000000 30 C 2.452759 2.794498 2.387413 1.394151 0.000000 31 C 1.399002 2.384054 2.725957 2.399420 1.387935 32 H 5.675822 5.645386 6.483060 7.274630 7.301438 33 H 3.192507 3.676682 4.095107 4.127169 3.693525 34 H 3.210284 3.631630 5.019383 5.902797 5.656361 35 H 2.782448 4.075293 5.031628 5.079978 4.111932 36 H 7.344711 8.367300 9.652785 10.075383 9.251206 37 H 8.401447 9.214944 10.585830 11.231819 10.584177 38 H 10.117864 10.702870 12.091123 12.921944 12.452563 39 H 8.185856 8.231257 9.519247 10.651263 10.624795 40 H 5.929991 6.171718 7.513122 8.518100 8.351443 41 H 2.151364 1.081525 2.148501 3.409569 3.875891 42 H 3.919688 3.411505 2.150133 1.083517 2.167744 43 H 3.418387 3.877637 3.385469 2.167870 1.083735 44 H 2.751555 3.992241 4.934980 5.003200 4.079809 45 H 3.475540 4.499385 5.728028 6.159037 5.459295 46 H 3.326797 3.688444 4.756077 5.434488 5.194030 47 H 4.017080 4.768398 5.669839 5.961165 5.376394 48 H 2.672815 3.239105 3.962318 4.234379 3.809248 31 32 33 34 35 31 C 0.000000 32 H 6.554001 0.000000 33 H 3.194947 4.169173 0.000000 34 H 4.450094 5.007269 4.973967 0.000000 35 H 2.834025 7.151244 4.823366 3.503683 0.000000 36 H 7.890999 8.811353 8.629832 5.272123 5.219549 37 H 9.204394 8.477401 9.378093 5.688749 6.839561 38 H 11.102034 9.227496 11.001024 7.072650 8.965289 39 H 9.477772 7.435158 9.543264 5.042557 8.102773 40 H 7.155567 6.501426 7.621774 2.783699 5.647853 41 H 3.372849 5.275721 4.208284 3.197599 4.564198 42 H 3.393786 8.058961 4.891466 6.956150 6.086809 43 H 2.137988 8.104140 4.217726 6.574506 4.572573 44 H 2.838873 5.173536 2.707199 3.642215 2.566984 45 H 4.131135 4.607545 3.802989 2.554271 3.024902 46 H 4.216416 7.477777 6.295485 2.724862 3.065239 47 H 4.395865 8.644312 6.878650 3.944397 2.516887 48 H 3.020240 7.939520 5.777689 3.804256 2.478918 36 37 38 39 40 36 H 0.000000 37 H 2.312205 0.000000 38 H 4.716896 2.457582 0.000000 39 H 6.312073 4.962376 4.308675 0.000000 40 H 4.772975 4.304278 4.961757 2.472634 0.000000 41 H 8.276609 8.885724 10.169643 7.393996 5.496005 42 H 11.136361 12.313815 13.993033 11.627110 9.536375 43 H 9.753334 11.225309 13.198815 11.583219 9.265184 44 H 6.090324 7.182272 9.131142 8.334917 6.136756 45 H 4.895554 5.609277 7.419090 6.709098 4.630476 46 H 5.835915 6.919737 8.504266 6.439538 4.106055 47 H 5.382728 6.984081 8.891074 7.591155 5.205785 48 H 6.719813 8.144353 9.964504 8.143076 5.757217 41 42 43 44 45 41 H 0.000000 42 H 4.292929 0.000000 43 H 4.959138 2.528524 0.000000 44 H 4.471229 6.002867 4.564037 0.000000 45 H 4.572107 7.217344 6.111728 1.770428 0.000000 46 H 3.566756 6.386636 6.012172 4.783528 4.443818 47 H 4.968137 6.872608 5.932736 4.922976 4.851026 48 H 3.633940 5.129671 4.483647 4.420576 4.757280 46 47 48 46 H 0.000000 47 H 1.774605 0.000000 48 H 1.773221 1.769608 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): 0.2270999 0.0714497 0.0646474 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 3103.5466411257 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.014762 0.006285 -0.012485 Rot= 1.000000 -0.000411 0.000373 -0.000134 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 3692 3690. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 2865 2431. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43415102 A.U. after 10 cycles NFock= 10 Conv=0.90D-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 0.000072529 0.000402256 -0.000211732 2 9 0.000122919 0.000948441 0.000048453 3 9 -0.000241959 0.000057862 0.000082963 4 8 0.000205307 0.001421697 -0.001790696 5 7 0.000618587 -0.000306662 0.000883704 6 7 -0.000273922 -0.000816467 0.000565649 7 7 -0.000216593 0.000381226 -0.000458121 8 7 -0.000173463 0.000118849 0.000710354 9 7 -0.000094623 0.000172114 -0.000252537 10 6 -0.001737935 0.000091845 -0.001015116 11 6 0.001098868 0.000333285 0.000533833 12 6 0.000724483 -0.000291530 -0.000667787 13 6 -0.000015836 -0.000330570 -0.000180106 14 6 0.000024904 0.000008758 0.000419521 15 6 0.000010315 0.000019434 0.000302129 16 6 -0.000658049 -0.000125816 -0.000240918 17 6 0.000207724 -0.000116372 -0.000422900 18 6 0.000266374 -0.000044116 0.000095151 19 6 0.000191182 -0.000351873 0.000543597 20 6 0.000123732 -0.000003544 -0.000006917 21 6 0.000257891 -0.000089799 -0.000446052 22 6 0.000329004 -0.000090553 -0.000399092 23 6 0.000119512 0.000031230 -0.000015907 24 6 -0.000393035 0.000093345 0.000391744 25 6 -0.000439536 0.000103653 0.000150422 26 6 -0.000201476 -0.000332631 -0.000208947 27 6 -0.000015684 0.000217064 0.000251600 28 6 0.000247617 0.000040795 -0.000157793 29 6 0.000232675 -0.000209107 0.000071731 30 6 -0.000011150 -0.000064917 0.000243120 31 6 0.000097514 0.000106770 -0.000002836 32 1 0.000048673 -0.000007697 0.000014426 33 1 0.000004210 0.000172175 -0.000302921 34 1 0.000122878 -0.001066214 0.001336117 35 1 0.000026540 -0.000362053 0.000170102 36 1 -0.000089599 -0.000090648 0.000174606 37 1 -0.000275374 0.000163016 0.000032332 38 1 0.000092963 -0.000067990 0.000221985 39 1 0.000183000 -0.000070131 0.000049424 40 1 -0.000031058 0.000109209 -0.000252753 41 1 0.000118969 -0.000113468 0.000090549 42 1 0.000073649 0.000046851 -0.000174614 43 1 -0.000204109 0.000121779 -0.000081183 44 1 -0.000437446 0.000532857 -0.000396119 45 1 -0.000029368 -0.000189580 0.000422424 46 1 0.000314290 -0.000211426 -0.000003727 47 1 -0.000368469 -0.000350078 0.000098513 48 1 -0.000027618 0.000008732 -0.000215681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790696 RMS 0.000416239 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 0.001621609 RMS 0.000339902 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= 4.73D-05 DEPred=-9.51D-05 R=-4.97D-01 Trust test=-4.97D-01 RLast= 1.53D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00217 0.00230 0.00251 0.00634 0.00760 Eigenvalues --- 0.00847 0.01074 0.01127 0.01223 0.01499 Eigenvalues --- 0.01601 0.01620 0.01653 0.01704 0.01738 Eigenvalues --- 0.01922 0.02016 0.02022 0.02086 0.02092 Eigenvalues --- 0.02116 0.02126 0.02129 0.02129 0.02158 Eigenvalues --- 0.02161 0.02163 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02286 0.02395 Eigenvalues --- 0.02452 0.02490 0.02743 0.04056 0.04230 Eigenvalues --- 0.04746 0.05072 0.05369 0.05518 0.05556 Eigenvalues --- 0.05800 0.06434 0.07330 0.09632 0.12819 Eigenvalues --- 0.15703 0.15996 0.15997 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.16075 0.16758 Eigenvalues --- 0.17598 0.17865 0.20261 0.21839 0.22059 Eigenvalues --- 0.22360 0.22543 0.23111 0.23557 0.23607 Eigenvalues --- 0.23738 0.24386 0.24468 0.24639 0.24990 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25136 0.25395 0.26636 0.28186 0.29002 Eigenvalues --- 0.29269 0.30477 0.31664 0.32474 0.34252 Eigenvalues --- 0.34384 0.34451 0.34576 0.34686 0.34952 Eigenvalues --- 0.35241 0.35349 0.35380 0.35393 0.35452 Eigenvalues --- 0.35490 0.35590 0.35754 0.35787 0.35916 Eigenvalues --- 0.36053 0.37759 0.40607 0.41132 0.41859 Eigenvalues --- 0.42314 0.42774 0.43743 0.44761 0.44862 Eigenvalues --- 0.45766 0.46054 0.46077 0.46373 0.46448 Eigenvalues --- 0.47220 0.47501 0.47712 0.48315 0.50250 Eigenvalues --- 0.51775 0.52291 0.53459 0.54351 0.58608 Eigenvalues --- 0.60960 0.63921 1.25427 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-6.56987870D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36544 0.50786 0.12671 Iteration 1 RMS(Cart)= 0.03263213 RMS(Int)= 0.00024079 Iteration 2 RMS(Cart)= 0.00045889 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31766 -0.00026 0.00116 -0.00188 -0.00072 3.31694 R2 3.26397 0.00024 0.00055 -0.00040 0.00015 3.26412 R3 2.57934 0.00016 0.00040 -0.00037 0.00003 2.57937 R4 2.55269 -0.00026 -0.00182 0.00218 0.00037 2.55305 R5 2.66775 -0.00002 -0.00083 0.00100 0.00017 2.66792 R6 1.84290 0.00162 0.00169 -0.00093 0.00076 1.84366 R7 2.57402 -0.00085 0.00016 -0.00089 -0.00073 2.57329 R8 2.55460 0.00061 0.00115 -0.00097 0.00017 2.55477 R9 2.74540 -0.00048 -0.00195 0.00210 0.00016 2.74555 R10 2.50336 0.00001 -0.00032 0.00041 0.00009 2.50345 R11 2.57751 -0.00015 -0.00024 0.00017 -0.00007 2.57744 R12 2.50303 -0.00122 -0.00162 0.00125 -0.00037 2.50266 R13 2.46582 0.00030 -0.00063 0.00104 0.00040 2.46622 R14 2.62019 -0.00028 -0.00038 0.00031 -0.00007 2.62012 R15 2.19957 -0.00029 -0.00025 0.00023 -0.00001 2.19956 R16 2.04315 0.00005 0.00037 -0.00046 -0.00009 2.04306 R17 2.04127 0.00028 0.00074 -0.00068 0.00006 2.04133 R18 2.95489 -0.00032 0.00001 -0.00018 -0.00017 2.95472 R19 2.06020 0.00075 0.00110 -0.00077 0.00033 2.06053 R20 2.05932 0.00046 0.00093 -0.00082 0.00011 2.05943 R21 2.97874 0.00079 -0.00036 0.00202 0.00166 2.98040 R22 2.89490 0.00010 0.00024 -0.00035 -0.00011 2.89478 R23 2.91514 0.00032 0.00040 -0.00011 0.00029 2.91543 R24 2.85532 0.00010 -0.00046 0.00096 0.00050 2.85582 R25 2.06477 -0.00027 0.00059 -0.00091 -0.00032 2.06445 R26 2.06261 0.00037 0.00072 -0.00056 0.00017 2.06277 R27 2.06451 0.00051 0.00116 -0.00093 0.00024 2.06475 R28 2.06339 0.00021 0.00092 -0.00092 0.00000 2.06338 R29 2.59467 -0.00002 0.00013 -0.00023 -0.00011 2.59456 R30 2.03976 0.00021 0.00055 -0.00049 0.00005 2.03982 R31 2.78524 0.00005 -0.00007 0.00021 0.00013 2.78538 R32 2.70654 0.00032 0.00039 -0.00020 0.00019 2.70672 R33 2.65808 -0.00023 -0.00035 0.00025 -0.00010 2.65798 R34 2.65684 -0.00036 -0.00040 0.00022 -0.00018 2.65666 R35 2.62204 0.00036 0.00019 0.00005 0.00024 2.62228 R36 2.04896 0.00031 0.00078 -0.00068 0.00010 2.04906 R37 2.65723 -0.00029 -0.00025 0.00006 -0.00019 2.65704 R38 2.04857 0.00020 0.00060 -0.00056 0.00004 2.04862 R39 2.65489 -0.00017 -0.00022 0.00013 -0.00009 2.65479 R40 2.62434 0.00038 0.00023 0.00002 0.00025 2.62459 R41 2.04881 0.00016 0.00055 -0.00055 0.00001 2.04882 R42 2.04658 0.00025 0.00050 -0.00040 0.00010 2.04669 R43 2.64447 -0.00004 0.00018 -0.00030 -0.00012 2.64434 R44 2.64373 0.00041 0.00000 0.00038 0.00038 2.64412 R45 2.62547 -0.00001 0.00031 -0.00044 -0.00013 2.62534 R46 2.04379 0.00019 0.00027 -0.00013 0.00014 2.04393 R47 2.62522 -0.00017 0.00023 -0.00043 -0.00021 2.62501 R48 2.63456 0.00028 0.00012 0.00008 0.00020 2.63476 R49 2.04755 0.00019 0.00053 -0.00049 0.00004 2.04759 R50 2.62282 0.00003 0.00008 -0.00006 0.00002 2.62283 R51 2.04796 0.00025 0.00058 -0.00048 0.00010 2.04806 A1 1.55875 -0.00008 -0.00076 0.00094 0.00018 1.55893 A2 1.86309 0.00095 0.00178 -0.00055 0.00123 1.86432 A3 1.90855 0.00046 -0.00041 0.00138 0.00097 1.90952 A4 2.10682 -0.00022 -0.00163 0.00163 0.00000 2.10683 A5 2.26737 -0.00024 0.00198 -0.00290 -0.00092 2.26645 A6 1.78841 -0.00114 -0.00044 -0.00146 -0.00190 1.78651 A7 1.78811 -0.00079 -0.00010 -0.00154 -0.00164 1.78647 A8 1.96605 0.00029 0.00006 0.00053 0.00060 1.96665 A9 2.00955 0.00124 0.00064 0.00156 0.00220 2.01175 A10 2.12279 -0.00062 -0.00003 -0.00116 -0.00119 2.12160 A11 2.15081 -0.00062 -0.00060 -0.00041 -0.00101 2.14980 A12 1.93016 0.00023 0.00031 0.00006 0.00037 1.93053 A13 2.14504 0.00008 0.00026 -0.00003 0.00024 2.14527 A14 2.20794 -0.00031 -0.00056 -0.00005 -0.00061 2.20733 A15 1.97531 0.00075 0.00001 0.00124 0.00125 1.97656 A16 1.89928 -0.00027 0.00097 -0.00172 -0.00075 1.89853 A17 1.85518 -0.00024 -0.00092 0.00032 -0.00059 1.85459 A18 1.92265 -0.00021 -0.00044 0.00065 0.00021 1.92286 A19 1.91327 -0.00022 0.00056 -0.00122 -0.00066 1.91261 A20 1.89561 0.00019 -0.00021 0.00071 0.00050 1.89612 A21 1.92041 0.00061 0.00111 -0.00143 -0.00032 1.92009 A22 1.92212 -0.00008 -0.00188 0.00367 0.00179 1.92390 A23 1.86911 -0.00067 -0.00010 -0.00249 -0.00260 1.86652 A24 1.90849 -0.00066 -0.00050 0.00051 0.00001 1.90850 A25 1.91611 -0.00049 -0.00093 0.00048 -0.00044 1.91566 A26 1.92738 0.00130 0.00232 -0.00079 0.00153 1.92891 A27 1.94761 0.00020 -0.00012 0.00104 0.00092 1.94853 A28 1.93552 0.00006 -0.00186 0.00405 0.00219 1.93771 A29 1.88110 0.00006 0.00163 -0.00211 -0.00048 1.88062 A30 1.91216 -0.00017 -0.00042 0.00005 -0.00037 1.91179 A31 1.89833 0.00006 0.00065 -0.00102 -0.00037 1.89797 A32 1.88754 -0.00021 0.00021 -0.00225 -0.00204 1.88550 A33 1.92420 0.00002 -0.00013 0.00021 0.00008 1.92428 A34 1.92552 0.00006 0.00041 -0.00031 0.00011 1.92562 A35 1.93185 0.00006 -0.00009 0.00013 0.00004 1.93188 A36 1.89705 -0.00005 0.00005 -0.00017 -0.00012 1.89693 A37 1.89564 -0.00005 -0.00040 0.00033 -0.00007 1.89557 A38 1.88870 -0.00004 0.00015 -0.00020 -0.00004 1.88865 A39 1.97914 -0.00011 0.00041 -0.00081 -0.00040 1.97874 A40 2.13430 -0.00022 -0.00114 0.00109 -0.00004 2.13426 A41 2.16930 0.00034 0.00088 -0.00050 0.00039 2.16969 A42 1.93113 0.00019 0.00035 -0.00015 0.00020 1.93134 A43 2.10519 -0.00006 0.00056 -0.00076 -0.00021 2.10499 A44 2.24657 -0.00013 -0.00089 0.00091 0.00002 2.24659 A45 1.98963 -0.00029 -0.00005 -0.00054 -0.00060 1.98903 A46 2.08743 0.00003 -0.00038 0.00072 0.00033 2.08777 A47 2.20605 0.00025 0.00043 -0.00018 0.00025 2.20630 A48 2.11570 0.00016 0.00074 -0.00077 -0.00003 2.11567 A49 2.09605 0.00000 -0.00016 0.00032 0.00016 2.09620 A50 2.07144 -0.00016 -0.00058 0.00046 -0.00013 2.07131 A51 2.11043 0.00010 0.00031 -0.00024 0.00008 2.11051 A52 2.09794 -0.00015 -0.00053 0.00035 -0.00018 2.09777 A53 2.07467 0.00005 0.00021 -0.00011 0.00010 2.07477 A54 2.09221 0.00015 0.00065 -0.00059 0.00006 2.09228 A55 2.09914 0.00007 0.00040 -0.00028 0.00011 2.09925 A56 2.09180 -0.00022 -0.00105 0.00087 -0.00018 2.09162 A57 2.09536 0.00010 0.00050 -0.00044 0.00005 2.09541 A58 2.09801 0.00024 0.00085 -0.00075 0.00010 2.09811 A59 2.08981 -0.00034 -0.00134 0.00119 -0.00015 2.08966 A60 2.09266 0.00024 0.00098 -0.00088 0.00010 2.09276 A61 2.09191 -0.00024 -0.00108 0.00091 -0.00017 2.09174 A62 2.09861 0.00000 0.00010 -0.00003 0.00007 2.09868 A63 2.10977 0.00001 -0.00003 0.00006 0.00003 2.10981 A64 2.08289 -0.00012 -0.00064 0.00060 -0.00004 2.08284 A65 2.09049 0.00011 0.00067 -0.00066 0.00001 2.09050 A66 2.10523 -0.00104 -0.00035 -0.00126 -0.00160 2.10363 A67 2.13858 0.00103 0.00027 0.00125 0.00152 2.14010 A68 2.03935 0.00000 0.00002 0.00002 0.00004 2.03938 A69 2.09419 0.00013 0.00053 -0.00051 0.00002 2.09420 A70 2.08941 -0.00009 -0.00019 0.00008 -0.00011 2.08929 A71 2.09959 -0.00004 -0.00033 0.00043 0.00010 2.09969 A72 2.06947 0.00007 0.00077 -0.00086 -0.00009 2.06938 A73 2.07491 -0.00005 0.00007 -0.00014 -0.00007 2.07483 A74 2.13881 -0.00002 -0.00084 0.00100 0.00016 2.13897 A75 2.06174 0.00002 0.00043 -0.00054 -0.00011 2.06162 A76 2.09975 -0.00006 -0.00091 0.00105 0.00014 2.09989 A77 2.12170 0.00004 0.00048 -0.00050 -0.00003 2.12167 A78 2.08019 0.00008 0.00014 -0.00002 0.00012 2.08031 A79 2.12160 -0.00002 0.00045 -0.00061 -0.00016 2.12145 A80 2.08139 -0.00007 -0.00059 0.00063 0.00004 2.08143 A81 2.08063 0.00058 0.00063 0.00009 0.00072 2.08136 A82 2.05045 -0.00037 -0.00036 -0.00015 -0.00051 2.04995 A83 2.15210 -0.00020 -0.00027 0.00006 -0.00022 2.15188 A84 3.13739 0.00024 0.00257 -0.00003 0.00254 3.13993 A85 3.14557 -0.00014 -0.00251 0.00192 -0.00059 3.14498 D1 0.00397 -0.00018 -0.00355 0.00225 -0.00130 0.00267 D2 3.11467 -0.00006 0.00233 -0.00517 -0.00284 3.11183 D3 0.00349 0.00016 0.00238 -0.00079 0.00159 0.00508 D4 -3.11427 0.00007 0.00163 -0.00092 0.00071 -3.11357 D5 1.22523 0.00017 -0.01885 0.02642 0.00757 1.23280 D6 -0.87984 0.00066 -0.01773 0.02436 0.00662 -0.87322 D7 -2.97617 -0.00047 -0.01940 0.02473 0.00533 -2.97084 D8 0.00154 0.00003 0.00098 -0.00122 -0.00024 0.00130 D9 3.11411 0.00007 -0.00095 0.00248 0.00152 3.11563 D10 -0.00305 -0.00003 -0.00072 0.00071 -0.00001 -0.00306 D11 -3.13411 -0.00004 -0.00206 0.00248 0.00042 -3.13369 D12 -3.11211 -0.00007 0.00154 -0.00355 -0.00201 -3.11411 D13 0.04002 -0.00008 0.00020 -0.00177 -0.00157 0.03844 D14 -1.56758 0.00000 -0.00322 0.00468 0.00146 -1.56612 D15 2.57201 -0.00004 -0.00338 0.00426 0.00088 2.57290 D16 0.53344 0.00001 -0.00313 0.00412 0.00099 0.53443 D17 1.53831 0.00006 -0.00567 0.00933 0.00366 1.54197 D18 -0.60529 0.00001 -0.00583 0.00891 0.00309 -0.60220 D19 -2.64386 0.00006 -0.00558 0.00877 0.00319 -2.64067 D20 0.00041 -0.00003 -0.00097 0.00139 0.00042 0.00083 D21 3.13365 0.00001 -0.00028 0.00051 0.00023 3.13388 D22 -0.00216 0.00001 0.00056 -0.00099 -0.00043 -0.00259 D23 -3.13525 -0.00002 -0.00015 -0.00009 -0.00023 -3.13548 D24 0.00304 0.00001 0.00012 0.00013 0.00024 0.00329 D25 3.13364 0.00002 0.00152 -0.00172 -0.00020 3.13343 D26 -0.01032 0.00015 0.00370 -0.00307 0.00063 -0.00969 D27 -3.12030 0.00004 -0.00228 0.00449 0.00222 -3.11808 D28 0.01327 -0.00003 -0.00184 0.00247 0.00064 0.01391 D29 -3.14086 -0.00005 -0.00208 0.00192 -0.00015 -3.14101 D30 0.92169 -0.00026 -0.01184 0.00327 -0.00857 0.91313 D31 3.03495 -0.00040 -0.01379 0.00723 -0.00656 3.02840 D32 -1.13117 0.00048 -0.01182 0.00688 -0.00494 -1.13611 D33 3.05228 -0.00025 -0.01089 0.00238 -0.00851 3.04378 D34 -1.11764 -0.00039 -0.01284 0.00634 -0.00650 -1.12414 D35 0.99942 0.00050 -0.01087 0.00599 -0.00488 0.99454 D36 -1.14594 -0.00028 -0.01107 0.00290 -0.00817 -1.15411 D37 0.96732 -0.00042 -0.01302 0.00686 -0.00616 0.96116 D38 3.08438 0.00046 -0.01105 0.00651 -0.00454 3.07984 D39 -1.06903 0.00045 0.01658 0.00594 0.02252 -1.04651 D40 1.06801 0.00041 0.01464 0.00962 0.02426 1.09227 D41 3.13100 0.00022 0.01482 0.00792 0.02274 -3.12945 D42 3.10193 0.00017 0.01671 0.00508 0.02179 3.12372 D43 -1.04421 0.00013 0.01477 0.00875 0.02352 -1.02069 D44 1.01877 -0.00006 0.01495 0.00705 0.02200 1.04078 D45 0.99171 0.00038 0.01672 0.00465 0.02137 1.01308 D46 3.12875 0.00034 0.01478 0.00833 0.02310 -3.13133 D47 -1.09144 0.00015 0.01495 0.00663 0.02158 -1.06986 D48 -0.04733 0.00048 0.02391 0.00874 0.03265 -0.01469 D49 3.10325 0.00084 0.02932 0.00833 0.03764 3.14089 D50 2.03722 0.00055 0.02467 0.00583 0.03050 2.06772 D51 -1.09538 0.00091 0.03007 0.00542 0.03549 -1.05989 D52 -2.14029 0.00024 0.02493 0.00627 0.03120 -2.10909 D53 1.01029 0.00060 0.03033 0.00586 0.03619 1.04649 D54 1.01102 -0.00008 -0.00350 0.00123 -0.00227 1.00876 D55 3.10648 -0.00009 -0.00325 0.00096 -0.00230 3.10418 D56 -1.08674 -0.00006 -0.00286 0.00060 -0.00226 -1.08900 D57 -1.13937 -0.00017 -0.00075 -0.00467 -0.00542 -1.14479 D58 0.95609 -0.00018 -0.00051 -0.00495 -0.00545 0.95063 D59 3.04605 -0.00016 -0.00011 -0.00530 -0.00541 3.04064 D60 3.08394 0.00015 -0.00115 -0.00139 -0.00254 3.08140 D61 -1.10379 0.00014 -0.00090 -0.00167 -0.00257 -1.10636 D62 0.98617 0.00017 -0.00050 -0.00203 -0.00253 0.98364 D63 2.37480 -0.00011 0.00065 -0.00401 -0.00336 2.37145 D64 -0.80111 0.00001 0.00717 -0.01225 -0.00508 -0.80619 D65 -1.75087 0.00006 -0.00105 0.00010 -0.00096 -1.75183 D66 1.35640 0.00019 0.00546 -0.00814 -0.00268 1.35372 D67 0.31573 -0.00009 -0.00039 -0.00240 -0.00279 0.31294 D68 -2.86018 0.00003 0.00613 -0.01065 -0.00451 -2.86470 D69 -0.00998 -0.00011 -0.00089 -0.00072 -0.00160 -0.01158 D70 -3.13803 -0.00008 -0.00062 -0.00013 -0.00075 -3.13878 D71 3.10533 -0.00001 -0.00003 -0.00060 -0.00063 3.10470 D72 -0.02273 0.00002 0.00023 -0.00001 0.00022 -0.02250 D73 2.88072 0.00001 0.00306 -0.00386 -0.00080 2.87992 D74 -0.26373 0.00001 0.00269 -0.00348 -0.00079 -0.26452 D75 -0.27510 -0.00002 0.00278 -0.00448 -0.00170 -0.27680 D76 2.86363 -0.00003 0.00241 -0.00411 -0.00169 2.86194 D77 3.12844 0.00000 -0.00066 0.00076 0.00009 3.12854 D78 -0.03148 -0.00002 -0.00109 0.00107 -0.00002 -0.03150 D79 -0.01033 0.00000 -0.00030 0.00039 0.00008 -0.01024 D80 3.11294 -0.00001 -0.00073 0.00070 -0.00003 3.11290 D81 -3.13148 0.00001 0.00076 -0.00085 -0.00009 -3.13157 D82 0.00121 0.00003 0.00156 -0.00149 0.00007 0.00128 D83 0.00733 0.00000 0.00040 -0.00048 -0.00008 0.00725 D84 3.14002 0.00003 0.00120 -0.00113 0.00008 3.14009 D85 0.00609 0.00000 -0.00013 0.00012 -0.00001 0.00607 D86 3.13859 -0.00001 -0.00011 0.00001 -0.00011 3.13849 D87 -3.11742 0.00001 0.00030 -0.00019 0.00010 -3.11732 D88 0.01509 0.00001 0.00032 -0.00031 0.00001 0.01510 D89 3.14025 0.00000 0.00056 -0.00073 -0.00017 3.14008 D90 0.00129 0.00001 0.00047 -0.00053 -0.00006 0.00123 D91 0.00770 0.00001 0.00054 -0.00062 -0.00008 0.00762 D92 -3.13125 0.00001 0.00044 -0.00041 0.00003 -3.13122 D93 3.13999 0.00000 -0.00046 0.00064 0.00017 3.14016 D94 0.00186 -0.00002 -0.00085 0.00084 -0.00001 0.00185 D95 -0.00425 -0.00001 -0.00037 0.00043 0.00006 -0.00418 D96 3.14082 -0.00002 -0.00075 0.00063 -0.00012 3.14070 D97 -0.00014 0.00000 -0.00007 0.00008 0.00001 -0.00013 D98 -3.13279 -0.00002 -0.00087 0.00072 -0.00015 -3.13294 D99 3.13797 0.00001 0.00031 -0.00012 0.00019 3.13817 D100 0.00532 -0.00001 -0.00049 0.00052 0.00003 0.00535 D101 -3.12990 0.00007 0.00187 -0.00029 0.00158 -3.12832 D102 0.00870 0.00018 0.00167 0.00116 0.00283 0.01153 D103 0.00320 -0.00026 -0.00323 0.00010 -0.00313 0.00007 D104 -3.14139 -0.00015 -0.00344 0.00156 -0.00188 3.13992 D105 -0.01366 0.00035 0.00103 0.00129 0.00231 -0.01136 D106 3.12982 -0.00012 -0.00244 0.00062 -0.00183 3.12800 D107 3.13660 0.00071 0.00624 0.00090 0.00714 -3.13945 D108 -0.00310 0.00023 0.00277 0.00023 0.00301 -0.00009 D109 3.14047 0.00011 0.00139 -0.00017 0.00122 -3.14150 D110 -0.00121 0.00011 0.00156 -0.00042 0.00114 -0.00007 D111 0.00188 0.00000 0.00159 -0.00163 -0.00004 0.00185 D112 -3.13979 0.00000 0.00177 -0.00188 -0.00012 -3.13991 D113 3.14041 0.00009 0.00097 0.00014 0.00111 3.14152 D114 -0.00001 -0.00005 -0.00057 0.00010 -0.00047 -0.00047 D115 -0.00110 0.00010 0.00080 0.00039 0.00119 0.00009 D116 -3.14152 -0.00005 -0.00074 0.00035 -0.00038 3.14128 D117 0.00127 -0.00013 -0.00132 -0.00006 -0.00138 -0.00011 D118 -3.13828 -0.00023 -0.00205 -0.00041 -0.00246 -3.14074 D119 -3.14152 0.00002 0.00024 -0.00002 0.00022 -3.14130 D120 0.00212 -0.00008 -0.00049 -0.00037 -0.00086 0.00126 D121 -3.13886 -0.00050 -0.00391 -0.00091 -0.00482 3.13950 D122 0.00087 -0.00004 -0.00050 -0.00026 -0.00075 0.00012 D123 0.00073 -0.00041 -0.00320 -0.00057 -0.00376 -0.00303 D124 3.14046 0.00006 0.00021 0.00009 0.00030 3.14077 Item Value Threshold Converged? Maximum Force 0.001622 0.000002 NO RMS Force 0.000340 0.000001 NO Maximum Displacement 0.170500 0.000006 NO RMS Displacement 0.032669 0.000004 NO Predicted change in Energy=-1.129065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980179 7.946776 6.684760 2 9 0 -2.016577 10.817231 2.800963 3 9 0 2.349966 9.394406 -0.118084 4 8 0 1.111290 8.425156 4.427968 5 7 0 1.137159 11.219538 5.086052 6 7 0 2.152011 10.939797 5.949838 7 7 0 2.723662 12.657428 4.578482 8 7 0 -0.483153 7.368903 6.504277 9 7 0 3.748858 4.204015 12.045087 10 6 0 3.072707 11.826697 5.602366 11 6 0 1.501981 12.242047 4.280394 12 6 0 -0.088035 10.438844 5.102903 13 6 0 -0.040456 9.195182 4.156437 14 6 0 -1.339725 8.326755 4.368979 15 6 0 -1.359417 7.095416 3.439687 16 6 0 -1.462034 7.876999 5.806544 17 6 0 -2.195695 7.247304 8.055481 18 6 0 -0.869880 7.012221 7.787095 19 6 0 2.970110 4.684121 11.325473 20 6 0 0.118105 6.422580 8.708378 21 6 0 -0.133910 6.335768 10.089435 22 6 0 0.794089 5.765491 10.949188 23 6 0 2.008694 5.271837 10.441246 24 6 0 2.275688 5.360725 9.064863 25 6 0 1.338199 5.930281 8.212991 26 6 0 0.064427 9.656825 2.699570 27 6 0 1.174585 9.309117 1.921906 28 6 0 1.265701 9.747107 0.606637 29 6 0 0.286519 10.531614 0.010530 30 6 0 -0.825717 10.886273 0.772826 31 6 0 -0.913975 10.447197 2.086527 32 1 0 4.025811 11.881266 6.109791 33 1 0 0.854942 12.646568 3.515812 34 1 0 0.970531 8.003291 5.296334 35 1 0 -2.202346 8.955617 4.136846 36 1 0 -2.750467 7.033420 8.956391 37 1 0 -1.055327 6.731841 10.501576 38 1 0 0.590280 5.706581 12.012307 39 1 0 3.211993 4.981445 8.671239 40 1 0 1.542782 5.990444 7.151132 41 1 0 1.959583 8.700612 2.350111 42 1 0 0.394843 10.853350 -1.018455 43 1 0 -1.622890 11.495738 0.363355 44 1 0 -0.921175 11.087254 4.830169 45 1 0 -0.225721 10.109270 6.132514 46 1 0 -0.473840 6.480080 3.608938 47 1 0 -2.248378 6.489638 3.630988 48 1 0 -1.374982 7.402944 2.392110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.924624 0.000000 3 F 8.762691 5.441688 0.000000 4 O 4.697028 4.260601 4.810442 0.000000 5 N 5.497210 3.915295 5.646684 2.870943 0.000000 6 N 5.986457 5.225664 6.264751 3.118110 1.361729 7 N 7.691583 5.386628 5.731029 4.531503 2.200487 8 N 2.569368 5.287428 7.482305 2.822937 4.411821 9 N 9.381967 12.744752 13.298112 9.099192 10.220895 10 C 7.270681 5.896414 6.257951 4.098396 2.093220 11 C 6.657333 4.074195 5.307989 3.839671 1.351926 12 C 4.132454 3.026777 5.856057 2.439027 1.452883 13 C 4.073439 2.893684 4.901564 1.411803 2.519718 14 C 2.863271 3.019813 5.906558 2.453698 3.875222 15 C 3.725879 3.832979 5.630507 2.974777 5.094290 16 C 1.755249 4.240990 7.206599 2.970343 4.295053 17 C 1.727296 6.355031 9.595845 5.048003 5.975289 18 C 2.557713 6.376091 8.861945 4.147910 5.387519 19 C 8.221136 11.625376 12.390576 8.063879 9.219641 20 C 4.002195 7.665988 9.577024 4.828938 6.096764 21 C 4.721060 8.760695 10.941588 6.161841 7.106383 22 C 6.098233 9.990670 11.750501 7.049875 8.015029 23 C 6.793772 10.262949 11.340701 6.848961 8.050641 24 C 6.322712 9.350585 10.030085 5.678676 7.173066 25 C 5.005010 8.026634 9.079133 4.538975 6.147716 26 C 5.298645 2.384827 3.637544 2.366494 3.047643 27 C 6.465509 3.637398 2.355919 2.658145 3.696340 28 C 7.629696 4.090670 1.351018 4.046476 4.716962 29 C 7.867532 3.629373 2.359575 4.962980 5.192086 30 C 6.945021 2.352925 3.619993 4.813435 4.750565 31 C 5.627171 1.364946 4.077007 3.697660 3.714944 32 H 8.055725 6.970723 6.912262 4.823657 3.135321 33 H 6.843861 3.478951 5.100672 4.326437 2.140494 34 H 4.187963 4.802911 5.757947 0.975624 3.227419 35 H 2.848623 2.298847 6.246639 3.368431 4.144711 36 H 2.459124 7.262583 10.674023 6.112013 6.900489 37 H 4.444008 8.770055 11.465708 6.667103 7.367111 38 H 6.793335 10.851880 12.800115 8.073680 8.869317 39 H 7.147187 9.790530 9.872665 5.854695 7.488145 40 H 4.949940 7.408838 8.067218 3.678265 5.636711 41 H 6.615036 4.526941 2.593403 2.261187 3.808772 42 H 8.898229 4.517102 2.600326 6.006076 6.160368 43 H 7.375468 2.560721 4.520062 5.781461 5.477045 44 H 4.188270 2.321744 6.168574 3.373343 2.078393 45 H 3.545193 3.848065 6.798174 2.743960 2.045782 46 H 4.230084 4.673729 5.509797 2.639464 5.219162 47 H 3.461836 4.412565 6.605905 3.958381 5.995918 48 H 4.615111 3.498022 4.913474 3.372118 5.304203 6 7 8 9 10 6 N 0.000000 7 N 2.271048 0.000000 8 N 4.472447 6.477719 0.000000 9 N 9.223488 11.325255 7.656828 0.000000 10 C 1.324768 1.363923 5.773172 10.003555 0.000000 11 C 2.214822 1.324350 5.712613 11.399511 2.094590 12 C 2.446643 3.619775 3.397721 10.089042 3.487964 13 C 3.326692 4.450350 3.007263 10.074793 4.325201 14 C 4.638893 5.942199 2.492127 10.090258 5.765448 15 C 5.780160 6.993165 3.199116 10.416697 6.834173 16 C 4.739471 6.471529 1.305068 8.919845 6.017115 17 C 6.080361 8.096854 2.313833 7.779221 7.398965 18 C 5.285187 7.421395 1.386508 6.881079 6.595166 19 C 8.288560 10.447788 6.509763 1.163956 9.153190 20 C 5.670236 7.919489 2.472873 5.407220 6.897933 21 C 6.599908 8.860006 3.747359 4.841987 7.782447 22 C 7.321946 9.581646 4.894845 3.517082 8.397549 23 C 7.233191 9.456751 5.109473 2.596290 8.216634 24 C 6.390988 8.577306 4.266214 3.519935 7.377867 25 C 5.556924 7.770693 2.882128 4.845227 6.677695 26 C 4.070414 4.427805 4.473279 11.430086 4.710024 27 C 4.454067 4.546231 5.245059 11.626166 4.846325 28 C 5.545976 5.135286 6.595187 12.951064 5.705022 29 C 6.238754 5.596868 7.263875 14.030569 6.380338 30 C 5.972536 5.497099 6.733407 13.879596 6.277465 31 C 4.956621 4.932277 5.401668 12.644850 5.491610 32 H 2.103111 2.154746 6.391229 9.707967 1.081141 33 H 3.243445 2.149767 6.210891 12.345039 3.153471 34 H 3.232032 5.024915 1.993683 8.227956 4.373927 35 H 5.117064 6.177702 3.328366 10.978836 6.181993 36 H 6.952225 8.986748 3.356505 7.732193 8.254353 37 H 6.979415 9.191104 4.087987 5.643804 8.185383 38 H 8.159601 10.398430 5.852689 3.497913 9.203565 39 H 6.635627 8.712625 4.904058 3.503637 7.502990 40 H 5.129363 7.243044 2.534360 5.657641 6.229061 41 H 4.243703 4.604980 4.999750 10.835748 4.646355 42 H 7.186949 6.324856 8.336891 15.037261 7.207887 43 H 6.765186 6.165171 7.486033 14.781331 7.043110 44 H 3.274122 3.976635 4.101297 11.011050 4.134509 45 H 2.525224 4.196068 2.777425 9.253531 3.756361 46 H 5.680140 7.023080 3.028709 9.704652 6.718487 47 H 6.674160 7.978757 3.484955 10.582437 7.790025 48 H 6.132409 7.013466 4.207901 11.387135 7.046792 11 12 13 14 15 11 C 0.000000 12 C 2.540908 0.000000 13 C 3.417288 1.563571 0.000000 14 C 4.838661 2.562477 1.577162 0.000000 15 C 5.948293 3.944769 2.581164 1.542779 0.000000 16 C 5.492554 2.990991 2.545848 1.511236 2.494676 17 C 7.271282 4.831757 4.862287 3.935505 4.693398 18 C 6.728578 4.422433 4.316821 3.692191 4.375674 19 C 10.436033 9.010520 8.989342 8.957471 9.313688 20 C 7.442335 5.401141 5.332226 4.957977 5.513155 21 C 8.444242 6.457774 6.586763 6.175892 6.804269 22 C 9.323073 7.536406 7.655110 7.376475 7.924575 23 C 9.316473 7.719595 7.687033 7.577392 7.980692 24 C 8.416790 6.860875 6.645316 6.627207 6.918507 25 C 7.438450 5.659853 5.386641 5.262205 5.605275 26 C 3.353944 2.531957 1.531854 2.554927 3.022569 27 C 3.777794 3.604057 2.546062 3.643481 3.691246 28 C 4.447139 4.746315 3.822531 4.791749 4.684963 29 C 4.757590 5.106971 4.368239 5.148024 5.125981 30 C 4.422593 4.415193 3.863321 4.443833 4.665574 31 C 3.724430 3.127422 2.571984 3.144379 3.641963 32 H 3.137925 4.474164 5.250254 6.667380 7.683391 33 H 1.080224 2.877865 3.622734 4.919882 5.976995 34 H 4.391084 2.662686 1.934441 2.510359 3.114488 35 H 4.954116 2.757451 2.175212 1.092460 2.157986 36 H 8.190119 5.790926 5.920890 4.970640 5.689717 37 H 8.695131 6.619910 6.881774 6.342979 7.077777 38 H 10.164939 8.402041 8.618751 8.307268 8.900561 39 H 8.655634 7.307969 6.979788 7.100611 7.261942 40 H 6.879341 5.161692 4.663173 4.637626 4.839271 41 H 4.059206 3.846044 2.739994 3.886004 3.844424 42 H 5.588563 6.154349 5.451469 6.198133 6.088886 43 H 5.066063 5.092751 4.710003 5.115433 5.375506 44 H 2.739979 1.090386 2.193061 2.829882 4.249736 45 H 3.311199 1.089806 2.185123 2.743797 4.197606 46 H 6.128212 4.248833 2.803454 2.176609 1.091573 47 H 6.897617 4.736015 3.531428 2.178367 1.092618 48 H 5.937966 4.268643 2.847091 2.182356 1.091894 16 17 18 19 20 16 C 0.000000 17 C 2.447958 0.000000 18 C 2.240775 1.372983 0.000000 19 C 7.765112 6.629351 5.717140 0.000000 20 C 3.610099 2.541675 1.473958 4.243273 0.000000 21 C 4.741568 3.036252 2.509982 3.727019 1.406544 22 C 5.999612 4.416799 3.784436 2.458866 2.431039 23 C 6.349275 5.222186 4.284815 1.432337 2.810937 24 C 5.560472 4.956944 3.775543 2.459751 2.431005 25 C 4.173967 3.774621 2.495514 3.728752 1.405843 26 C 3.892448 6.292832 5.809456 10.371933 6.824149 27 C 4.908475 7.295931 6.622387 10.632101 7.450130 28 C 6.162537 8.585776 7.974916 11.976322 8.832195 29 C 6.610461 9.037108 8.613847 13.016251 9.621075 30 C 5.899063 8.255665 8.013127 12.815357 9.153597 31 C 4.554647 6.892789 6.655635 11.561025 7.817393 32 H 6.800188 7.997904 7.105544 8.950796 7.198617 33 H 5.776211 7.685508 7.277688 11.351886 8.139023 34 H 2.488702 4.267247 3.251650 7.166989 3.855817 35 H 2.121172 4.274820 4.344719 9.832413 5.718363 36 H 3.506169 1.079424 2.214568 6.622444 2.943355 37 H 4.849756 2.747639 2.735217 4.590872 2.165212 38 H 6.887250 5.078578 4.657164 2.679693 3.413437 39 H 6.199778 5.895453 4.644077 2.681766 3.413268 40 H 3.794196 4.046450 2.696185 4.600965 2.154405 41 H 4.932821 7.206226 6.357462 9.884862 7.000574 42 H 7.673804 10.102019 9.689764 14.037948 10.692035 43 H 6.538306 8.806026 8.705221 13.698971 9.920050 44 H 3.398760 5.174192 5.035071 9.916209 6.154656 45 H 2.572500 3.971076 3.569915 8.161642 4.510540 46 H 2.785207 4.829614 4.230487 8.638934 5.134004 47 H 2.697434 4.489206 4.409827 9.470883 5.602198 48 H 3.448284 5.724645 5.432647 10.299359 6.563967 21 22 23 24 25 21 C 0.000000 22 C 1.387650 0.000000 23 C 2.417948 1.406046 0.000000 24 C 2.794033 2.430978 1.404855 0.000000 25 C 2.419208 2.794635 2.418312 1.388872 0.000000 26 C 8.104250 9.150469 9.107242 7.991440 6.775504 27 C 8.789852 9.705353 9.464381 8.235536 7.142902 28 C 10.174458 11.092522 10.830494 9.581336 8.510584 29 C 10.925485 11.942688 11.808090 10.614888 9.463544 30 C 10.391579 11.506716 11.534042 10.435913 9.197850 31 C 9.030996 10.167724 10.253178 9.205613 7.937782 32 H 7.993335 8.441949 8.155662 7.369725 6.860098 33 H 9.166054 10.129561 10.182310 9.267901 8.210088 34 H 5.193674 6.082240 5.916819 4.784182 3.597144 35 H 6.824614 8.097131 8.429031 7.567126 6.188948 36 H 2.935452 4.259432 5.287493 5.298293 4.299622 37 H 1.084317 2.134134 3.394624 3.878113 3.407211 38 H 2.148898 1.084081 2.160817 3.412864 3.878688 39 H 3.878214 3.413216 2.159903 1.084187 2.149741 40 H 3.400614 3.877677 3.399753 2.143844 1.083061 41 H 8.358967 9.160646 8.787797 7.506175 6.514155 42 H 12.003057 13.010388 12.848446 11.635284 10.504577 43 H 11.110310 12.277515 12.389077 11.338145 10.067728 44 H 7.131360 8.288889 8.595778 7.806773 6.568305 45 H 5.468544 6.565727 6.852630 6.115913 4.923228 46 H 6.491011 7.483151 7.369075 6.211278 4.978260 47 H 6.797514 7.958457 8.123135 7.160211 5.845611 48 H 7.869431 8.978290 8.987740 7.875511 6.588835 26 27 28 29 30 26 C 0.000000 27 C 1.399326 0.000000 28 C 2.414866 1.389270 0.000000 29 C 2.836462 2.436498 1.389098 0.000000 30 C 2.452802 2.794462 2.387331 1.394255 0.000000 31 C 1.399206 2.384200 2.726020 2.399599 1.387944 32 H 5.680697 5.681885 6.515946 7.280443 7.280833 33 H 3.198394 3.712316 4.127820 4.133175 3.667045 34 H 3.209110 3.624028 5.012113 5.899154 5.656873 35 H 2.774115 4.053959 5.011604 5.069980 4.115722 36 H 7.345318 8.370711 9.654641 10.074179 9.247696 37 H 8.407181 9.231771 10.601359 11.238367 10.581144 38 H 10.129562 10.730138 12.119049 12.938929 12.456332 39 H 8.211406 8.272440 9.567517 10.694422 10.656220 40 H 5.953511 6.204350 7.551139 8.555035 8.382226 41 H 2.151298 1.081601 2.148564 3.409598 3.875931 42 H 3.919765 3.411508 2.150139 1.083540 2.167842 43 H 3.418557 3.877662 3.385389 2.167917 1.083789 44 H 2.748998 4.001496 4.941320 4.999618 4.063439 45 H 3.474766 4.508916 5.735052 6.157878 5.448852 46 H 3.347894 3.683318 4.765845 5.471893 5.251846 47 H 4.030841 4.752589 5.666264 5.989240 5.433549 48 H 2.691916 3.217900 3.956794 4.268617 3.880381 31 32 33 34 35 31 C 0.000000 32 H 6.530290 0.000000 33 H 3.163724 4.167593 0.000000 34 H 4.452740 5.003513 4.974298 0.000000 35 H 2.844032 7.158344 4.832785 3.509771 0.000000 36 H 7.888067 8.804697 8.608502 5.308719 5.217595 37 H 9.199832 8.462998 9.350616 5.728459 6.838906 38 H 11.102132 9.207025 10.973782 7.108007 8.965372 39 H 9.500341 7.404786 9.533532 5.054274 8.103693 40 H 7.179730 6.477007 7.615291 2.796301 5.648376 41 H 3.373036 5.340511 4.260242 3.185076 4.536420 42 H 3.393948 8.065509 4.897642 6.952037 6.076505 43 H 2.138065 8.067093 4.171576 6.577028 4.585544 44 H 2.817320 5.171128 2.704364 3.647834 2.581854 45 H 4.117997 4.606085 3.801690 2.562297 3.036553 46 H 4.271940 7.461497 6.308717 2.693267 3.065078 47 H 4.452894 8.635947 6.895770 3.927582 2.517750 48 H 3.094089 7.940094 5.807827 3.781053 2.477786 36 37 38 39 40 36 H 0.000000 37 H 2.313450 0.000000 38 H 4.718021 2.457944 0.000000 39 H 6.312119 4.962262 4.308357 0.000000 40 H 4.772708 4.304105 4.961740 2.472867 0.000000 41 H 8.282936 8.911348 10.207705 7.440254 5.528881 42 H 11.134738 12.320753 14.011717 11.675007 9.576418 43 H 9.748024 11.216076 13.195095 11.611763 9.295356 44 H 6.066761 7.152096 9.100508 8.313712 6.118450 45 H 4.879495 5.584261 7.390636 6.675147 4.596729 46 H 5.838190 6.921703 8.505720 6.438802 4.105319 47 H 5.376588 6.977608 8.883562 7.582508 5.197451 48 H 6.717014 8.143463 9.964341 8.144413 5.758193 41 42 43 44 45 41 H 0.000000 42 H 4.293011 0.000000 43 H 4.959238 2.528499 0.000000 44 H 4.488375 5.999418 4.540010 0.000000 45 H 4.589820 7.216310 6.095701 1.770936 0.000000 46 H 3.526607 6.425953 6.083662 4.787229 4.427304 47 H 4.923006 6.902603 6.010798 4.933312 4.842572 48 H 3.578412 5.164256 4.574742 4.441194 4.757691 46 47 48 46 H 0.000000 47 H 1.774701 0.000000 48 H 1.773247 1.769680 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): 0.2282152 0.0712670 0.0645689 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 3102.7713363844 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.022609 0.000130 0.004928 Rot= 1.000000 0.000185 -0.000321 0.000422 Ang= 0.06 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 6.00D-15 for 911. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3628 3461. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2982 908. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43424886 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000137986 0.000321216 -0.000103387 2 9 -0.000176675 0.000094973 0.000076999 3 9 -0.000319939 0.000102839 0.000151371 4 8 -0.000336254 0.000136448 -0.000200648 5 7 -0.000120713 -0.000515557 0.000377198 6 7 -0.000042558 -0.000254805 0.000025142 7 7 -0.000278078 -0.000089020 -0.000136171 8 7 0.000250245 0.000174449 -0.000277761 9 7 -0.000156483 0.000163916 -0.000176824 10 6 -0.000672838 0.000164253 -0.000375351 11 6 0.000701992 0.000292164 0.000380785 12 6 0.000511049 -0.000061022 -0.000161367 13 6 -0.000096954 0.000136251 -0.000084895 14 6 0.000253573 0.000159254 0.000218510 15 6 0.000131598 0.000172710 0.000245296 16 6 -0.000101075 -0.000430258 0.000126649 17 6 0.000057768 0.000035030 -0.000284125 18 6 0.000256250 -0.000057694 -0.000252067 19 6 0.000280130 -0.000317457 0.000341582 20 6 0.000076322 0.000005681 -0.000011912 21 6 0.000252842 -0.000097331 -0.000337331 22 6 0.000215796 -0.000039182 -0.000402287 23 6 0.000084238 0.000015345 0.000084278 24 6 -0.000396240 0.000116095 0.000282601 25 6 -0.000304701 0.000047070 0.000147649 26 6 -0.000234177 -0.000158851 -0.000166651 27 6 -0.000072053 -0.000007107 -0.000057371 28 6 0.000374818 -0.000073286 -0.000264099 29 6 0.000109117 -0.000111229 0.000103915 30 6 0.000063933 -0.000095106 0.000143471 31 6 0.000101924 -0.000000798 -0.000005242 32 1 0.000124127 0.000018213 0.000047950 33 1 -0.000037246 0.000130282 -0.000265639 34 1 0.000089062 -0.000253429 0.000943090 35 1 -0.000158975 0.000206314 -0.000119941 36 1 -0.000081214 -0.000057421 0.000179385 37 1 -0.000246194 0.000152193 0.000031545 38 1 0.000069318 -0.000055207 0.000206962 39 1 0.000173498 -0.000068481 0.000031863 40 1 -0.000033174 0.000107844 -0.000191417 41 1 0.000082611 0.000019387 0.000026892 42 1 0.000067648 0.000034850 -0.000161195 43 1 -0.000177379 0.000110783 -0.000045909 44 1 -0.000168590 0.000255492 -0.000156203 45 1 0.000056110 -0.000105160 0.000285137 46 1 0.000206310 -0.000197094 -0.000022220 47 1 -0.000304810 -0.000249073 0.000086875 48 1 0.000064025 0.000121518 -0.000285132 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943090 RMS 0.000224015 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 0.001000043 RMS 0.000185702 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= -9.78D-05 DEPred=-1.13D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 2.5227D-01 3.3611D-01 Trust test= 8.67D-01 RLast= 1.12D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00215 0.00232 0.00272 0.00597 0.00825 Eigenvalues --- 0.00948 0.01100 0.01207 0.01285 0.01523 Eigenvalues --- 0.01613 0.01619 0.01660 0.01699 0.01738 Eigenvalues --- 0.01923 0.02019 0.02022 0.02086 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02159 Eigenvalues --- 0.02161 0.02168 0.02174 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02400 Eigenvalues --- 0.02455 0.02490 0.02723 0.04160 0.04324 Eigenvalues --- 0.04863 0.05065 0.05379 0.05523 0.05557 Eigenvalues --- 0.05809 0.06727 0.07666 0.09645 0.12793 Eigenvalues --- 0.15798 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16194 0.16826 Eigenvalues --- 0.17698 0.18661 0.20203 0.21574 0.22019 Eigenvalues --- 0.22352 0.22533 0.23058 0.23549 0.23632 Eigenvalues --- 0.23761 0.24328 0.24587 0.24703 0.24997 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25119 Eigenvalues --- 0.25336 0.26095 0.26631 0.28241 0.29048 Eigenvalues --- 0.29214 0.30413 0.32121 0.34261 0.34390 Eigenvalues --- 0.34457 0.34581 0.34650 0.34875 0.35193 Eigenvalues --- 0.35346 0.35382 0.35395 0.35450 0.35493 Eigenvalues --- 0.35560 0.35687 0.35778 0.35894 0.36024 Eigenvalues --- 0.37287 0.38688 0.40661 0.41171 0.41859 Eigenvalues --- 0.42319 0.42781 0.43767 0.44760 0.44948 Eigenvalues --- 0.45910 0.46077 0.46163 0.46416 0.46499 Eigenvalues --- 0.47215 0.47506 0.47689 0.48925 0.50357 Eigenvalues --- 0.51814 0.52586 0.53310 0.54797 0.58625 Eigenvalues --- 0.61602 0.63631 1.25566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.64095578D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57518 0.13031 0.20380 0.09071 Iteration 1 RMS(Cart)= 0.03516509 RMS(Int)= 0.00013803 Iteration 2 RMS(Cart)= 0.00035861 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31694 -0.00011 0.00087 -0.00185 -0.00098 3.31596 R2 3.26412 0.00015 0.00024 -0.00008 0.00016 3.26428 R3 2.57937 0.00021 0.00021 -0.00011 0.00009 2.57947 R4 2.55305 -0.00036 -0.00110 0.00155 0.00045 2.55351 R5 2.66792 0.00001 -0.00051 0.00089 0.00038 2.66830 R6 1.84366 0.00094 0.00062 0.00018 0.00080 1.84446 R7 2.57329 -0.00029 0.00035 -0.00106 -0.00071 2.57259 R8 2.55477 0.00037 0.00055 -0.00046 0.00009 2.55486 R9 2.74555 -0.00041 -0.00108 0.00124 0.00016 2.74571 R10 2.50345 0.00000 -0.00020 0.00036 0.00015 2.50360 R11 2.57744 -0.00019 -0.00010 -0.00008 -0.00018 2.57726 R12 2.50266 -0.00064 -0.00073 0.00052 -0.00021 2.50245 R13 2.46622 -0.00022 -0.00048 0.00071 0.00023 2.46645 R14 2.62012 -0.00035 -0.00017 -0.00014 -0.00031 2.61981 R15 2.19956 -0.00028 -0.00013 0.00008 -0.00004 2.19951 R16 2.04306 0.00013 0.00022 -0.00020 0.00003 2.04309 R17 2.04133 0.00026 0.00036 -0.00019 0.00017 2.04150 R18 2.95472 -0.00012 0.00012 -0.00048 -0.00037 2.95435 R19 2.06053 0.00032 0.00043 -0.00011 0.00032 2.06085 R20 2.05943 0.00029 0.00043 -0.00022 0.00021 2.05964 R21 2.98040 -0.00057 -0.00076 0.00057 -0.00020 2.98021 R22 2.89478 0.00015 0.00014 0.00001 0.00015 2.89493 R23 2.91543 0.00011 0.00010 0.00013 0.00022 2.91565 R24 2.85582 -0.00060 -0.00039 -0.00022 -0.00061 2.85521 R25 2.06445 0.00027 0.00046 -0.00043 0.00003 2.06448 R26 2.06277 0.00028 0.00031 -0.00004 0.00027 2.06305 R27 2.06475 0.00040 0.00053 -0.00017 0.00036 2.06511 R28 2.06338 0.00031 0.00049 -0.00033 0.00016 2.06354 R29 2.59456 0.00023 0.00010 0.00006 0.00016 2.59472 R30 2.03982 0.00020 0.00027 -0.00012 0.00015 2.03996 R31 2.78538 0.00000 -0.00008 0.00018 0.00010 2.78547 R32 2.70672 0.00025 0.00014 0.00016 0.00029 2.70702 R33 2.65798 -0.00020 -0.00015 -0.00002 -0.00017 2.65781 R34 2.65666 -0.00031 -0.00014 -0.00019 -0.00033 2.65633 R35 2.62228 0.00024 0.00001 0.00032 0.00034 2.62261 R36 2.04906 0.00028 0.00038 -0.00017 0.00021 2.04927 R37 2.65704 -0.00021 -0.00006 -0.00020 -0.00026 2.65678 R38 2.04862 0.00019 0.00030 -0.00019 0.00011 2.04873 R39 2.65479 -0.00013 -0.00008 -0.00004 -0.00013 2.65466 R40 2.62459 0.00024 0.00003 0.00030 0.00032 2.62491 R41 2.04882 0.00016 0.00029 -0.00023 0.00006 2.04888 R42 2.04669 0.00019 0.00022 -0.00005 0.00017 2.04686 R43 2.64434 0.00012 0.00014 -0.00012 0.00002 2.64436 R44 2.64412 0.00004 -0.00014 0.00040 0.00026 2.64437 R45 2.62534 0.00006 0.00021 -0.00032 -0.00011 2.62523 R46 2.04393 0.00006 0.00009 -0.00002 0.00007 2.04400 R47 2.62501 -0.00007 0.00020 -0.00046 -0.00026 2.62475 R48 2.63476 0.00019 -0.00001 0.00029 0.00028 2.63504 R49 2.04759 0.00017 0.00027 -0.00017 0.00010 2.04769 R50 2.62283 0.00001 0.00003 -0.00004 0.00000 2.62283 R51 2.04806 0.00021 0.00027 -0.00009 0.00018 2.04824 A1 1.55893 -0.00041 -0.00046 -0.00003 -0.00049 1.55844 A2 1.86432 0.00023 0.00039 0.00050 0.00089 1.86521 A3 1.90952 0.00002 -0.00057 0.00133 0.00076 1.91028 A4 2.10683 -0.00003 -0.00088 0.00134 0.00046 2.10729 A5 2.26645 0.00001 0.00140 -0.00256 -0.00116 2.26529 A6 1.78651 -0.00032 0.00045 -0.00193 -0.00148 1.78503 A7 1.78647 -0.00017 0.00053 -0.00186 -0.00133 1.78514 A8 1.96665 -0.00020 -0.00016 -0.00008 -0.00024 1.96641 A9 2.01175 0.00037 -0.00044 0.00218 0.00174 2.01349 A10 2.12160 -0.00016 0.00041 -0.00135 -0.00094 2.12065 A11 2.14980 -0.00020 0.00004 -0.00083 -0.00079 2.14902 A12 1.93053 0.00010 0.00004 0.00028 0.00031 1.93084 A13 2.14527 0.00008 0.00005 0.00030 0.00035 2.14562 A14 2.20733 -0.00018 -0.00008 -0.00058 -0.00067 2.20666 A15 1.97656 0.00018 -0.00047 0.00148 0.00101 1.97757 A16 1.89853 -0.00009 0.00080 -0.00171 -0.00091 1.89762 A17 1.85459 -0.00010 -0.00033 -0.00026 -0.00059 1.85400 A18 1.92286 0.00000 -0.00025 0.00074 0.00049 1.92335 A19 1.91261 -0.00006 0.00053 -0.00135 -0.00082 1.91179 A20 1.89612 0.00008 -0.00029 0.00108 0.00079 1.89691 A21 1.92009 -0.00024 0.00064 -0.00238 -0.00175 1.91834 A22 1.92390 -0.00018 -0.00151 0.00159 0.00007 1.92398 A23 1.86652 0.00033 0.00086 -0.00030 0.00056 1.86707 A24 1.90850 0.00016 -0.00014 0.00018 0.00004 1.90854 A25 1.91566 0.00010 -0.00020 0.00123 0.00103 1.91669 A26 1.92891 -0.00018 0.00039 -0.00033 0.00005 1.92896 A27 1.94853 0.00027 -0.00043 0.00069 0.00027 1.94879 A28 1.93771 -0.00053 -0.00158 0.00048 -0.00110 1.93661 A29 1.88062 0.00005 0.00091 -0.00081 0.00010 1.88072 A30 1.91179 -0.00002 -0.00009 -0.00098 -0.00106 1.91073 A31 1.89797 -0.00010 0.00039 0.00003 0.00042 1.89839 A32 1.88550 0.00033 0.00089 0.00058 0.00148 1.88698 A33 1.92428 0.00011 -0.00010 0.00050 0.00041 1.92469 A34 1.92562 0.00002 0.00019 -0.00015 0.00004 1.92567 A35 1.93188 -0.00008 -0.00009 -0.00012 -0.00021 1.93167 A36 1.89693 -0.00005 0.00008 -0.00029 -0.00021 1.89672 A37 1.89557 -0.00004 -0.00019 0.00001 -0.00018 1.89539 A38 1.88865 0.00004 0.00010 0.00004 0.00014 1.88879 A39 1.97874 0.00051 0.00034 0.00036 0.00070 1.97944 A40 2.13426 0.00050 -0.00060 0.00207 0.00148 2.13574 A41 2.16969 -0.00100 0.00034 -0.00248 -0.00214 2.16756 A42 1.93134 0.00016 0.00011 0.00034 0.00045 1.93179 A43 2.10499 -0.00005 0.00037 -0.00079 -0.00041 2.10457 A44 2.24659 -0.00011 -0.00048 0.00048 0.00000 2.24659 A45 1.98903 -0.00006 0.00018 -0.00060 -0.00043 1.98861 A46 2.08777 -0.00002 -0.00030 0.00056 0.00025 2.08802 A47 2.20630 0.00008 0.00013 0.00004 0.00017 2.20647 A48 2.11567 0.00011 0.00040 -0.00041 -0.00001 2.11566 A49 2.09620 0.00001 -0.00013 0.00028 0.00015 2.09636 A50 2.07131 -0.00012 -0.00027 0.00012 -0.00014 2.07117 A51 2.11051 0.00007 0.00014 -0.00005 0.00009 2.11060 A52 2.09777 -0.00012 -0.00021 -0.00007 -0.00028 2.09748 A53 2.07477 0.00005 0.00007 0.00012 0.00019 2.07496 A54 2.09228 0.00013 0.00032 -0.00021 0.00011 2.09239 A55 2.09925 0.00005 0.00017 0.00001 0.00017 2.09942 A56 2.09162 -0.00018 -0.00049 0.00020 -0.00028 2.09134 A57 2.09541 0.00013 0.00025 -0.00012 0.00013 2.09554 A58 2.09811 0.00017 0.00041 -0.00027 0.00014 2.09825 A59 2.08966 -0.00030 -0.00065 0.00038 -0.00027 2.08939 A60 2.09276 0.00020 0.00048 -0.00029 0.00019 2.09295 A61 2.09174 -0.00020 -0.00051 0.00022 -0.00029 2.09145 A62 2.09868 0.00000 0.00003 0.00007 0.00010 2.09878 A63 2.10981 0.00001 -0.00002 0.00005 0.00002 2.10983 A64 2.08284 -0.00011 -0.00032 0.00015 -0.00016 2.08268 A65 2.09050 0.00010 0.00034 -0.00020 0.00014 2.09065 A66 2.10363 0.00003 0.00041 -0.00109 -0.00067 2.10295 A67 2.14010 -0.00004 -0.00042 0.00106 0.00064 2.14074 A68 2.03938 0.00000 0.00000 0.00000 0.00001 2.03939 A69 2.09420 0.00005 0.00027 -0.00032 -0.00006 2.09415 A70 2.08929 0.00000 -0.00006 0.00008 0.00001 2.08931 A71 2.09969 -0.00004 -0.00021 0.00025 0.00004 2.09973 A72 2.06938 0.00008 0.00044 -0.00056 -0.00012 2.06926 A73 2.07483 -0.00004 0.00006 -0.00020 -0.00014 2.07469 A74 2.13897 -0.00005 -0.00051 0.00076 0.00026 2.13923 A75 2.06162 0.00002 0.00027 -0.00045 -0.00018 2.06145 A76 2.09989 -0.00006 -0.00053 0.00072 0.00019 2.10008 A77 2.12167 0.00004 0.00026 -0.00027 -0.00001 2.12166 A78 2.08031 0.00003 0.00003 0.00007 0.00010 2.08041 A79 2.12145 0.00002 0.00030 -0.00044 -0.00014 2.12131 A80 2.08143 -0.00006 -0.00033 0.00036 0.00004 2.08147 A81 2.08136 0.00009 0.00007 0.00029 0.00036 2.08171 A82 2.04995 -0.00003 0.00000 -0.00023 -0.00023 2.04972 A83 2.15188 -0.00005 -0.00007 -0.00006 -0.00013 2.15175 A84 3.13993 0.00003 0.00004 0.00161 0.00165 3.14159 A85 3.14498 -0.00010 -0.00080 -0.00209 -0.00289 3.14209 D1 0.00267 -0.00008 -0.00106 -0.00170 -0.00276 -0.00008 D2 3.11183 -0.00002 0.00208 -0.00331 -0.00124 3.11060 D3 0.00508 0.00006 0.00041 0.00196 0.00237 0.00745 D4 -3.11357 0.00003 0.00048 0.00051 0.00099 -3.11258 D5 1.23280 -0.00024 -0.01309 0.01725 0.00416 1.23696 D6 -0.87322 -0.00017 -0.01235 0.01754 0.00519 -0.86803 D7 -2.97084 -0.00006 -0.01247 0.01723 0.00475 -2.96608 D8 0.00130 0.00004 0.00055 -0.00013 0.00043 0.00173 D9 3.11563 0.00006 -0.00111 0.00384 0.00273 3.11835 D10 -0.00306 -0.00001 -0.00036 0.00033 -0.00003 -0.00309 D11 -3.13369 -0.00005 -0.00120 0.00114 -0.00007 -3.13375 D12 -3.11411 -0.00003 0.00157 -0.00420 -0.00264 -3.11675 D13 0.03844 -0.00007 0.00072 -0.00340 -0.00268 0.03577 D14 -1.56612 0.00004 -0.00218 0.00503 0.00285 -1.56327 D15 2.57290 -0.00001 -0.00213 0.00432 0.00220 2.57509 D16 0.53443 0.00000 -0.00202 0.00405 0.00204 0.53646 D17 1.54197 0.00007 -0.00428 0.00999 0.00571 1.54769 D18 -0.60220 0.00001 -0.00423 0.00929 0.00506 -0.59714 D19 -2.64067 0.00002 -0.00412 0.00902 0.00490 -2.63577 D20 0.00083 -0.00005 -0.00059 -0.00011 -0.00071 0.00012 D21 3.13388 0.00000 -0.00023 0.00046 0.00023 3.13411 D22 -0.00259 0.00005 0.00039 0.00031 0.00069 -0.00190 D23 -3.13548 -0.00001 0.00002 -0.00028 -0.00026 -3.13575 D24 0.00329 -0.00002 0.00000 -0.00037 -0.00037 0.00291 D25 3.13343 0.00002 0.00088 -0.00121 -0.00033 3.13311 D26 -0.00969 0.00008 0.00140 0.00095 0.00235 -0.00733 D27 -3.11808 -0.00001 -0.00179 0.00250 0.00072 -3.11736 D28 0.01391 -0.00004 -0.00109 0.00061 -0.00048 0.01342 D29 -3.14101 -0.00003 -0.00091 0.00019 -0.00073 3.14145 D30 0.91313 0.00015 -0.00309 -0.00103 -0.00412 0.90900 D31 3.02840 -0.00012 -0.00466 -0.00045 -0.00511 3.02329 D32 -1.13611 -0.00017 -0.00440 0.00002 -0.00438 -1.14049 D33 3.04378 0.00016 -0.00257 -0.00166 -0.00423 3.03955 D34 -1.12414 -0.00011 -0.00413 -0.00108 -0.00521 -1.12935 D35 0.99454 -0.00016 -0.00387 -0.00061 -0.00448 0.99006 D36 -1.15411 0.00021 -0.00274 -0.00072 -0.00346 -1.15757 D37 0.96116 -0.00006 -0.00431 -0.00014 -0.00445 0.95671 D38 3.07984 -0.00011 -0.00405 0.00033 -0.00372 3.07612 D39 -1.04651 -0.00022 -0.00191 -0.02288 -0.02479 -1.07130 D40 1.09227 -0.00042 -0.00345 -0.02331 -0.02675 1.06551 D41 -3.12945 -0.00029 -0.00271 -0.02281 -0.02553 3.12821 D42 3.12372 0.00009 -0.00165 -0.02104 -0.02269 3.10103 D43 -1.02069 -0.00012 -0.00319 -0.02147 -0.02466 -1.04535 D44 1.04078 0.00002 -0.00245 -0.02098 -0.02343 1.01735 D45 1.01308 -0.00002 -0.00155 -0.02247 -0.02402 0.98905 D46 -3.13133 -0.00023 -0.00309 -0.02290 -0.02599 3.12586 D47 -1.06986 -0.00010 -0.00235 -0.02241 -0.02476 -1.09463 D48 -0.01469 -0.00003 -0.00338 0.01540 0.01202 -0.00267 D49 3.14089 -0.00001 -0.00296 0.01692 0.01396 -3.12833 D50 2.06772 -0.00007 -0.00223 0.01304 0.01082 2.07853 D51 -1.05989 -0.00005 -0.00181 0.01457 0.01276 -1.04713 D52 -2.10909 0.00008 -0.00229 0.01385 0.01156 -2.09753 D53 1.04649 0.00010 -0.00187 0.01538 0.01351 1.05999 D54 1.00876 -0.00023 -0.00064 -0.00089 -0.00153 1.00723 D55 3.10418 -0.00022 -0.00047 -0.00102 -0.00149 3.10269 D56 -1.08900 -0.00020 -0.00028 -0.00115 -0.00143 -1.09043 D57 -1.14479 0.00027 0.00173 -0.00129 0.00045 -1.14434 D58 0.95063 0.00028 0.00189 -0.00142 0.00048 0.95111 D59 3.04064 0.00030 0.00209 -0.00154 0.00054 3.04118 D60 3.08140 -0.00007 0.00048 -0.00145 -0.00097 3.08043 D61 -1.10636 -0.00006 0.00064 -0.00158 -0.00094 -1.10730 D62 0.98364 -0.00004 0.00083 -0.00171 -0.00087 0.98276 D63 2.37145 -0.00011 0.00134 -0.00885 -0.00751 2.36394 D64 -0.80619 -0.00001 0.00482 -0.01057 -0.00576 -0.81195 D65 -1.75183 -0.00014 -0.00034 -0.00832 -0.00867 -1.76049 D66 1.35372 -0.00004 0.00314 -0.01005 -0.00691 1.34681 D67 0.31294 -0.00007 0.00060 -0.00850 -0.00790 0.30504 D68 -2.86470 0.00003 0.00408 -0.01022 -0.00615 -2.87085 D69 -0.01158 -0.00002 0.00027 -0.00189 -0.00162 -0.01320 D70 -3.13878 -0.00003 0.00008 -0.00143 -0.00135 -3.14013 D71 3.10470 0.00001 0.00020 -0.00030 -0.00010 3.10460 D72 -0.02250 0.00000 0.00001 0.00015 0.00016 -0.02234 D73 2.87992 -0.00001 0.00189 -0.00363 -0.00174 2.87818 D74 -0.26452 -0.00001 0.00168 -0.00332 -0.00164 -0.26616 D75 -0.27680 0.00000 0.00209 -0.00411 -0.00202 -0.27883 D76 2.86194 0.00000 0.00188 -0.00381 -0.00192 2.86002 D77 3.12854 -0.00001 -0.00039 0.00042 0.00003 3.12857 D78 -0.03150 -0.00002 -0.00057 0.00042 -0.00015 -0.03165 D79 -0.01024 -0.00001 -0.00019 0.00012 -0.00007 -0.01031 D80 3.11290 -0.00002 -0.00037 0.00012 -0.00025 3.11265 D81 -3.13157 0.00001 0.00044 -0.00046 -0.00002 -3.13159 D82 0.00128 0.00003 0.00079 -0.00043 0.00036 0.00164 D83 0.00725 0.00001 0.00024 -0.00016 0.00008 0.00732 D84 3.14009 0.00003 0.00060 -0.00014 0.00046 3.14055 D85 0.00607 0.00000 -0.00006 0.00007 0.00000 0.00608 D86 3.13849 0.00000 -0.00002 -0.00007 -0.00010 3.13839 D87 -3.11732 0.00001 0.00012 0.00007 0.00019 -3.11712 D88 0.01510 0.00001 0.00016 -0.00007 0.00009 0.01520 D89 3.14008 0.00001 0.00035 -0.00046 -0.00011 3.13997 D90 0.00123 0.00001 0.00026 -0.00022 0.00005 0.00128 D91 0.00762 0.00001 0.00031 -0.00032 -0.00001 0.00761 D92 -3.13122 0.00001 0.00022 -0.00008 0.00014 -3.13108 D93 3.14016 0.00000 -0.00030 0.00042 0.00012 3.14028 D94 0.00185 -0.00002 -0.00044 0.00030 -0.00013 0.00172 D95 -0.00418 -0.00001 -0.00021 0.00018 -0.00004 -0.00422 D96 3.14070 -0.00002 -0.00035 0.00006 -0.00029 3.14040 D97 -0.00013 0.00000 -0.00004 0.00001 -0.00003 -0.00015 D98 -3.13294 -0.00002 -0.00040 -0.00001 -0.00041 -3.13335 D99 3.13817 0.00001 0.00010 0.00013 0.00023 3.13840 D100 0.00535 -0.00001 -0.00026 0.00011 -0.00015 0.00520 D101 -3.12832 0.00001 0.00023 0.00037 0.00060 -3.12772 D102 0.01153 -0.00002 -0.00051 0.00135 0.00085 0.01237 D103 0.00007 -0.00001 -0.00017 -0.00107 -0.00123 -0.00116 D104 3.13992 -0.00004 -0.00091 -0.00008 -0.00098 3.13893 D105 -0.01136 0.00000 -0.00059 0.00152 0.00093 -0.01043 D106 3.12800 0.00000 -0.00039 -0.00007 -0.00046 3.12754 D107 -3.13945 0.00002 -0.00019 0.00300 0.00281 -3.13663 D108 -0.00009 0.00002 0.00001 0.00142 0.00143 0.00133 D109 -3.14150 0.00001 0.00014 0.00033 0.00047 -3.14104 D110 -0.00007 0.00000 0.00023 -0.00001 0.00022 0.00015 D111 0.00185 0.00003 0.00088 -0.00067 0.00022 0.00206 D112 -3.13991 0.00002 0.00098 -0.00100 -0.00002 -3.13994 D113 3.14152 0.00000 -0.00004 0.00047 0.00043 -3.14123 D114 -0.00047 -0.00001 -0.00009 -0.00018 -0.00027 -0.00074 D115 0.00009 0.00001 -0.00014 0.00081 0.00067 0.00077 D116 3.14128 0.00000 -0.00019 0.00016 -0.00003 3.14126 D117 -0.00011 0.00000 -0.00002 -0.00048 -0.00051 -0.00062 D118 -3.14074 -0.00001 0.00011 -0.00111 -0.00100 3.14145 D119 -3.14130 0.00001 0.00003 0.00017 0.00020 -3.14109 D120 0.00126 0.00000 0.00016 -0.00045 -0.00029 0.00097 D121 3.13950 -0.00001 0.00028 -0.00220 -0.00192 3.13758 D122 0.00012 -0.00001 0.00008 -0.00064 -0.00056 -0.00045 D123 -0.00303 -0.00001 0.00015 -0.00159 -0.00144 -0.00447 D124 3.14077 -0.00001 -0.00005 -0.00003 -0.00008 3.14068 Item Value Threshold Converged? Maximum Force 0.001000 0.000002 NO RMS Force 0.000186 0.000001 NO Maximum Displacement 0.139735 0.000006 NO RMS Displacement 0.035253 0.000004 NO Predicted change in Energy=-2.487596D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978605 7.968283 6.708739 2 9 0 -2.000902 10.834687 2.771348 3 9 0 2.375557 9.320461 -0.086719 4 8 0 1.098870 8.452101 4.468791 5 7 0 1.112831 11.253293 5.084314 6 7 0 2.115855 10.986073 5.965121 7 7 0 2.702448 12.689151 4.579941 8 7 0 -0.486614 7.374881 6.507267 9 7 0 3.768365 4.160331 12.002188 10 6 0 3.038281 11.871711 5.618708 11 6 0 1.485985 12.266779 4.271031 12 6 0 -0.112486 10.472526 5.094964 13 6 0 -0.051898 9.213738 4.169799 14 6 0 -1.351144 8.345593 4.382860 15 6 0 -1.373636 7.116138 3.450943 16 6 0 -1.468081 7.891277 5.819096 17 6 0 -2.188727 7.255336 8.069492 18 6 0 -0.866042 7.014054 7.790928 19 6 0 2.985110 4.646269 11.291472 20 6 0 0.124949 6.414114 8.702361 21 6 0 -0.116989 6.323842 10.084907 22 6 0 0.813699 5.743919 10.935539 23 6 0 2.020880 5.243825 10.416703 24 6 0 2.277791 5.336153 9.038697 25 6 0 1.337704 5.915395 8.195988 26 6 0 0.068374 9.650112 2.706265 27 6 0 1.182050 9.279834 1.944187 28 6 0 1.288325 9.695189 0.622789 29 6 0 0.321729 10.478426 0.005184 30 6 0 -0.793426 10.856382 0.752140 31 6 0 -0.896979 10.440135 2.072139 32 1 0 3.984355 11.934698 6.138204 33 1 0 0.848510 12.660483 3.492763 34 1 0 0.947812 8.041245 5.341171 35 1 0 -2.213977 8.975585 4.154533 36 1 0 -2.738628 7.040144 8.973165 37 1 0 -1.032552 6.724963 10.505415 38 1 0 0.617796 5.682442 12.000058 39 1 0 3.208610 4.952108 8.636681 40 1 0 1.534687 5.978553 7.132774 41 1 0 1.957791 8.671416 2.389156 42 1 0 0.441805 10.782137 -1.028022 43 1 0 -1.580986 11.466992 0.325873 44 1 0 -0.941034 11.117265 4.799794 45 1 0 -0.264822 10.158920 6.127613 46 1 0 -0.487415 6.500251 3.615700 47 1 0 -2.262007 6.509658 3.643831 48 1 0 -1.392583 7.426141 2.404064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967416 0.000000 3 F 8.756352 5.441951 0.000000 4 O 4.677312 4.262232 4.810058 0.000000 5 N 5.492712 3.901330 5.663029 2.868055 0.000000 6 N 5.967709 5.212562 6.282235 3.113563 1.361354 7 N 7.687180 5.369502 5.764777 4.531712 2.200674 8 N 2.569580 5.312289 7.447010 2.798132 4.430022 9 N 9.383107 12.768706 13.217735 9.071800 10.257628 10 C 7.254505 5.880157 6.284901 4.096017 2.091740 11 C 6.659733 4.056885 5.334989 3.839366 1.351972 12 C 4.134022 3.016035 5.862376 2.437538 1.452966 13 C 4.069766 2.895126 4.901211 1.412004 2.520459 14 C 2.863688 3.035580 5.900492 2.453833 3.875297 15 C 3.730323 3.831829 5.606295 2.988996 5.095730 16 C 1.754730 4.270401 7.189908 2.954164 4.301646 17 C 1.727382 6.396668 9.571897 5.020517 5.982912 18 C 2.558243 6.409471 8.825237 4.118914 5.404890 19 C 8.222112 11.651152 12.315960 8.036867 9.256727 20 C 4.002752 7.696598 9.526806 4.798440 6.122403 21 C 4.721392 8.796874 10.892864 6.127688 7.128665 22 C 6.098787 10.024565 11.692786 7.016723 8.042358 23 C 6.794595 10.289991 11.272383 6.820615 8.085334 24 C 6.323489 9.371272 9.957785 5.655353 7.211575 25 C 5.005675 8.048133 9.015257 4.514855 6.182737 26 C 5.304001 2.385238 3.637654 2.367203 3.052244 27 C 6.460044 3.637712 2.355991 2.658135 3.709411 28 C 7.630706 4.090694 1.351258 4.046343 4.729026 29 C 7.882301 3.629490 2.359564 4.963238 5.198444 30 C 6.971169 2.352801 3.620109 4.814026 4.749641 31 C 5.651661 1.364995 4.077234 3.698599 3.711301 32 H 8.033727 6.954786 6.940615 4.820938 3.133791 33 H 6.856095 3.460219 5.128383 4.327330 2.140814 34 H 4.158403 4.806477 5.756461 0.976047 3.226524 35 H 2.850137 2.326985 6.258673 3.368642 4.137643 36 H 2.458995 7.307895 10.650645 6.083535 6.907063 37 H 4.443840 8.811544 11.425634 6.630746 7.382193 38 H 6.793911 10.889090 12.744218 8.038807 8.894209 39 H 7.148140 9.805400 9.791537 5.837144 7.531037 40 H 4.950620 7.423238 7.999781 3.661309 5.674243 41 H 6.597060 4.527369 2.593405 2.260691 3.826738 42 H 8.914844 4.517167 2.600374 6.006310 6.167083 43 H 7.411834 2.560564 4.520184 5.782298 5.472209 44 H 4.208546 2.306028 6.173030 3.372517 2.077935 45 H 3.535706 3.838639 6.803862 2.743096 2.045495 46 H 4.234151 4.668073 5.464257 2.655896 5.225803 47 H 3.469116 4.419873 6.582144 3.968519 5.997216 48 H 4.619482 3.481829 4.898094 3.394559 5.301691 6 7 8 9 10 6 N 0.000000 7 N 2.272288 0.000000 8 N 4.484136 6.490468 0.000000 9 N 9.261085 11.356350 7.657175 0.000000 10 C 1.324850 1.363829 5.782379 10.037291 0.000000 11 C 2.215150 1.324238 5.729098 11.432171 2.093308 12 C 2.446714 3.619742 3.424905 10.129883 3.487027 13 C 3.326185 4.453441 3.005683 10.073611 4.325894 14 C 4.636354 5.944489 2.490542 10.088605 5.764364 15 C 5.785675 6.996254 3.192940 10.406764 6.839568 16 C 4.737477 6.476760 1.305191 8.920255 6.015922 17 C 6.072579 8.101044 2.313446 7.780237 7.391812 18 C 5.291712 7.433121 1.386343 6.881582 6.599932 19 C 8.325787 10.479146 6.510515 1.163933 9.186408 20 C 5.688497 7.938132 2.472958 5.407667 6.912437 21 C 6.610191 8.875305 3.747107 4.842801 7.789834 22 C 7.340358 9.601940 4.894941 3.517889 8.412330 23 C 7.266293 9.484999 5.110050 2.596425 8.245285 24 C 6.433870 8.609728 4.266905 3.519467 7.415402 25 C 5.594110 7.798853 2.882710 4.845153 6.709101 26 C 4.073955 4.436752 4.464561 11.412353 4.715737 27 C 4.466671 4.569710 5.218714 11.578501 4.864722 28 C 5.558030 5.159710 6.569727 12.894803 5.723530 29 C 6.244793 5.611018 7.249999 13.990201 6.390035 30 C 5.971257 5.498385 6.733236 13.864004 6.276652 31 C 4.952830 4.929809 5.406897 12.641488 5.487607 32 H 2.102650 2.154221 6.396694 9.740315 1.081156 33 H 3.243820 2.149388 6.229556 12.376932 3.152285 34 H 3.228878 5.026057 1.965044 8.208907 4.372592 35 H 5.105657 6.175984 3.328872 10.980016 6.173942 36 H 6.941519 8.989828 3.356229 7.733644 8.244338 37 H 6.977377 9.199620 4.087252 5.645039 8.181724 38 H 8.172707 10.416232 5.852762 3.498987 9.213437 39 H 6.688802 8.750724 4.904988 3.502410 7.551031 40 H 5.174595 7.274116 2.535084 5.657423 6.267576 41 H 4.262645 4.636405 4.961346 10.772113 4.673259 42 H 7.193614 6.340067 8.321774 14.990019 7.218578 43 H 6.760106 6.159430 7.493507 14.776304 7.036727 44 H 3.274106 3.974182 4.138527 11.065796 4.132161 45 H 2.525512 4.195480 2.818546 9.314520 3.755413 46 H 5.693803 7.029045 3.020949 9.691236 6.730168 47 H 6.677751 7.981745 3.478491 10.571038 7.793896 48 H 6.137050 7.014485 4.202343 11.376505 7.051921 11 12 13 14 15 11 C 0.000000 12 C 2.540338 0.000000 13 C 3.419998 1.563377 0.000000 14 C 4.841230 2.562267 1.577058 0.000000 15 C 5.948031 3.944445 2.581409 1.542897 0.000000 16 C 5.501638 3.004139 2.544535 1.510911 2.493573 17 C 7.283295 4.848599 4.858908 3.934649 4.691987 18 C 6.746319 4.449392 4.314396 3.690969 4.370760 19 C 10.469295 9.051910 8.989073 8.956396 9.304451 20 C 7.466110 5.435108 5.330412 4.956567 5.505996 21 C 8.466946 6.489308 6.583634 6.174460 6.798262 22 C 9.349617 7.571648 7.652722 7.375152 7.917486 23 C 9.347581 7.759605 7.686379 7.576198 7.971831 24 C 8.449329 6.902809 6.645998 6.625912 6.908274 25 C 7.467755 5.699724 5.387046 5.260772 5.595409 26 C 3.362299 2.532777 1.531933 2.554951 3.009147 27 C 3.798475 3.609118 2.545652 3.638269 3.671978 28 C 4.467864 4.750460 3.822207 4.788145 4.662188 29 C 4.769816 5.108271 4.368415 5.148934 5.104165 30 C 4.423519 4.412613 3.863746 4.449409 4.648614 31 C 3.721594 3.123131 2.572623 3.151635 3.630049 32 H 3.136633 4.473298 5.250674 6.665618 7.690770 33 H 1.080314 2.877102 3.626177 4.924330 5.973226 34 H 4.392034 2.663827 1.935529 2.509220 3.133353 35 H 4.953306 2.746180 2.175209 1.092476 2.158415 36 H 8.202142 5.806747 5.917378 4.969931 5.688929 37 H 8.713340 6.645579 6.877188 6.341421 7.073537 38 H 10.190442 8.435552 8.615770 8.306071 8.894304 39 H 8.690843 7.351765 6.981793 7.099443 7.250647 40 H 6.908960 5.202081 4.665072 4.636047 4.827869 41 H 4.085424 3.853757 2.739279 3.876863 3.826838 42 H 5.601288 6.155815 5.451693 6.199117 6.066012 43 H 5.060655 5.088191 4.710735 5.123973 5.360876 44 H 2.737041 1.090553 2.193370 2.832701 4.244474 45 H 3.309878 1.089917 2.184432 2.740879 4.201494 46 H 6.129976 4.255322 2.803518 2.177119 1.091719 47 H 6.898207 4.736091 3.531753 2.178644 1.092807 48 H 5.933253 4.261462 2.847940 2.182371 1.091979 16 17 18 19 20 16 C 0.000000 17 C 2.447046 0.000000 18 C 2.240557 1.373067 0.000000 19 C 7.765816 6.630006 5.717656 0.000000 20 C 3.610122 2.541904 1.474009 4.243736 0.000000 21 C 4.741249 3.036721 2.509943 3.727341 1.406455 22 C 5.999638 4.417371 3.784620 2.458973 2.431177 23 C 6.349791 5.222678 4.285175 1.432493 2.811244 24 C 5.561119 4.957056 3.775707 2.459926 2.431018 25 C 4.174466 3.774541 2.495521 3.729162 1.405671 26 C 3.891518 6.292350 5.803079 10.356234 6.813814 27 C 4.895529 7.278742 6.596424 10.587383 7.416382 28 C 6.152518 8.572990 7.950597 11.924407 8.797635 29 C 6.610471 9.040120 8.604097 12.980291 9.601992 30 C 5.909403 8.273938 8.019557 12.803139 9.153315 31 C 4.567550 6.912294 6.666598 11.560086 7.823875 32 H 6.795597 7.983311 7.104264 8.981974 7.207410 33 H 5.789969 7.706288 7.300415 11.384751 8.165818 34 H 2.467274 4.230753 3.216597 7.147204 3.823906 35 H 2.121992 4.276307 4.346021 9.834093 5.719655 36 H 3.505263 1.079501 2.214711 6.623168 2.943692 37 H 4.848872 2.748046 2.734911 4.591347 2.165049 38 H 6.887244 5.079362 4.657439 2.679538 3.413656 39 H 6.200721 5.895576 4.644320 2.681680 3.413318 40 H 3.794850 4.046162 2.696095 4.601465 2.154223 41 H 4.910164 7.173919 6.316646 9.823870 6.950632 42 H 7.673836 10.105582 9.678987 13.995971 10.670538 43 H 6.555454 8.835781 8.721631 13.697294 9.930123 44 H 3.423997 5.211733 5.078272 9.971473 6.203707 45 H 2.585579 3.987870 3.608083 8.222944 4.561230 46 H 2.784172 4.827098 4.223728 8.626306 5.124113 47 H 2.696473 4.488639 4.404719 9.459962 5.594231 48 H 3.447390 5.723644 5.428201 10.289699 6.557107 21 22 23 24 25 21 C 0.000000 22 C 1.387828 0.000000 23 C 2.418059 1.405906 0.000000 24 C 2.793753 2.430606 1.404787 0.000000 25 C 2.418879 2.794481 2.418534 1.389043 0.000000 26 C 8.095850 9.139738 9.092771 7.974425 6.759909 27 C 8.757665 9.668649 9.422129 8.190563 7.101316 28 C 10.142611 11.053986 10.782950 9.529309 8.464197 29 C 10.911180 11.921839 11.776582 10.577027 9.430946 30 C 10.397212 11.507465 11.524968 10.419804 9.185094 31 C 9.041941 10.175496 10.254135 9.201235 7.935276 32 H 7.992446 8.449452 8.180988 7.407159 6.889938 33 H 9.194649 10.160462 10.213824 9.297636 8.237467 34 H 5.156191 6.049186 5.893900 4.770541 3.580676 35 H 6.826304 8.098921 8.430588 7.568123 6.189714 36 H 2.936332 4.260297 5.288050 5.298333 4.299482 37 H 1.084427 2.134502 3.394862 3.877941 3.406900 38 H 2.149211 1.084139 2.160566 3.412500 3.878593 39 H 3.877967 3.412816 2.159695 1.084220 2.149981 40 H 3.400345 3.877615 3.400058 2.144160 1.083150 41 H 8.309055 9.106034 8.728909 7.445990 6.457512 42 H 11.986902 12.986483 12.812029 11.591739 10.467578 43 H 11.128073 12.290366 12.390564 11.330959 10.063682 44 H 7.182505 8.342620 8.649849 7.858141 6.617117 45 H 5.512699 6.616010 6.912227 6.180482 4.985356 46 H 6.482204 7.472950 7.356887 6.197611 4.965094 47 H 6.791398 7.950807 8.112783 7.147829 5.833799 48 H 7.863686 8.971266 8.978675 7.864989 6.578998 26 27 28 29 30 26 C 0.000000 27 C 1.399337 0.000000 28 C 2.414784 1.389211 0.000000 29 C 2.836570 2.436496 1.388958 0.000000 30 C 2.452833 2.794456 2.387213 1.394404 0.000000 31 C 1.399342 2.384331 2.726007 2.399796 1.387942 32 H 5.686162 5.700087 6.534813 7.290369 7.280085 33 H 3.207728 3.733379 4.150078 4.147538 3.669025 34 H 3.210077 3.623323 5.011447 5.899541 5.658278 35 H 2.785963 4.063397 5.025650 5.089738 4.139039 36 H 7.346103 8.354307 9.643360 10.080290 9.269991 37 H 8.402099 9.204697 10.577098 11.232872 10.594913 38 H 10.120220 10.694865 12.082797 12.921537 12.461014 39 H 8.191590 8.223480 9.508247 10.647864 10.632155 40 H 5.935015 6.159890 7.500266 8.516024 8.362166 41 H 2.151349 1.081639 2.148569 3.409591 3.875964 42 H 3.919927 3.411584 2.150170 1.083593 2.168013 43 H 3.418729 3.877754 3.385320 2.168047 1.083882 44 H 2.748510 4.004763 4.943654 4.999097 4.058738 45 H 3.474986 4.513012 5.738501 6.158755 5.446246 46 H 3.325297 3.647896 4.724235 5.432901 5.222020 47 H 4.021463 4.735419 5.646163 5.972149 5.423340 48 H 2.678016 3.205682 3.938119 4.243811 3.854140 31 32 33 34 35 31 C 0.000000 32 H 6.526409 0.000000 33 H 3.161462 4.166371 0.000000 34 H 4.454716 5.001483 4.976327 0.000000 35 H 2.866314 7.149168 4.836861 3.503999 0.000000 36 H 7.910485 8.785907 8.630792 5.270998 5.219234 37 H 9.216345 8.448859 9.377957 5.685407 6.840669 38 H 11.112774 9.207918 11.005469 7.072032 8.967496 39 H 9.490390 7.456589 9.562897 5.051174 8.104472 40 H 7.171384 6.516572 7.639942 2.794452 5.648416 41 H 3.373216 5.367618 4.284986 3.183012 4.540124 42 H 3.394158 8.076685 4.912340 6.952348 6.097187 43 H 2.138164 8.060704 4.166060 6.579040 4.611553 44 H 2.810791 5.169041 2.700429 3.650031 2.573623 45 H 4.114070 4.605323 3.799968 2.563887 3.015382 46 H 4.251236 7.476160 6.304622 2.722460 3.065720 47 H 4.447715 8.641180 6.894257 3.940769 2.518714 48 H 3.072451 7.948732 5.797076 3.805575 2.477824 36 37 38 39 40 36 H 0.000000 37 H 2.314697 0.000000 38 H 4.719218 2.458548 0.000000 39 H 6.312112 4.962121 4.307901 0.000000 40 H 4.772340 4.303783 4.961736 2.473326 0.000000 41 H 8.250247 8.865917 10.153767 7.377625 5.471055 42 H 11.141876 12.314810 13.991738 11.621141 9.532440 43 H 9.783291 11.243250 13.212958 11.595407 9.282472 44 H 6.105022 7.201028 9.154838 8.363636 6.162658 45 H 4.893224 5.616637 7.436631 6.743222 4.660907 46 H 5.836255 6.914900 8.496338 6.423986 4.090339 47 H 5.376838 6.974184 8.877166 7.568498 5.183598 48 H 6.716690 8.139605 9.958173 8.132486 5.746749 41 42 43 44 45 41 H 0.000000 42 H 4.293072 0.000000 43 H 4.959368 2.528585 0.000000 44 H 4.494056 5.998999 4.532970 0.000000 45 H 4.596601 7.217398 6.091266 1.771664 0.000000 46 H 3.492478 6.384525 6.057011 4.787971 4.443547 47 H 4.904499 6.884104 6.003982 4.930646 4.845105 48 H 3.574345 5.138765 4.547840 4.423553 4.754445 46 47 48 46 H 0.000000 47 H 1.774840 0.000000 48 H 1.773320 1.769990 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): 0.2265655 0.0712134 0.0648038 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 3102.4396716676 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.014344 0.000531 -0.000280 Rot= 1.000000 -0.000081 -0.000240 0.000364 Ang= -0.05 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1103 308. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3687 3686. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43423289 A.U. after 10 cycles NFock= 10 Conv=0.60D-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 -0.000081377 0.000009575 -0.000121736 2 9 -0.000270911 -0.000287369 0.000109118 3 9 -0.000417900 0.000154345 0.000219403 4 8 -0.000301124 0.000543614 -0.000982998 5 7 -0.000726271 -0.000671677 -0.000003715 6 7 0.000095157 0.000292882 -0.000238212 7 7 -0.000432368 -0.000409285 0.000146500 8 7 -0.000104968 0.000093800 0.000324679 9 7 -0.000219098 0.000070165 -0.000120313 10 6 0.000260824 0.000058151 0.000069049 11 6 0.000402000 0.000320251 0.000158876 12 6 0.000276730 0.000016804 -0.000072409 13 6 0.000597496 0.000067343 0.000078538 14 6 0.000413206 0.000074875 -0.000008103 15 6 -0.000003627 0.000105124 0.000157074 16 6 -0.000030356 0.000056077 -0.000029739 17 6 0.000081919 0.000109940 -0.000027427 18 6 0.000005853 -0.000028991 -0.000108873 19 6 0.000352942 -0.000112466 0.000172734 20 6 -0.000000845 0.000022390 0.000018237 21 6 0.000213990 -0.000102646 -0.000166607 22 6 0.000035553 0.000026894 -0.000360752 23 6 0.000056157 -0.000072096 0.000118859 24 6 -0.000353675 0.000133819 0.000152158 25 6 -0.000104766 -0.000000638 0.000085544 26 6 -0.000011702 0.000237847 -0.000025487 27 6 -0.000134983 -0.000051036 -0.000070556 28 6 0.000549063 -0.000202393 -0.000384442 29 6 -0.000046383 -0.000012983 0.000123212 30 6 0.000103239 -0.000081277 0.000056804 31 6 0.000161265 -0.000005113 0.000024067 32 1 0.000147616 0.000033012 0.000062646 33 1 -0.000069288 0.000043007 -0.000200430 34 1 0.000075488 -0.000637619 0.000651288 35 1 -0.000301791 0.000301689 -0.000250699 36 1 -0.000040104 -0.000047819 0.000150812 37 1 -0.000170713 0.000110318 0.000036853 38 1 0.000035600 -0.000037500 0.000160014 39 1 0.000140588 -0.000062751 0.000003831 40 1 -0.000021634 0.000077297 -0.000165982 41 1 0.000056317 0.000064758 0.000037449 42 1 0.000066746 0.000012890 -0.000122838 43 1 -0.000133273 0.000079083 -0.000015588 44 1 -0.000038325 0.000107768 0.000027400 45 1 -0.000095238 -0.000130128 0.000369381 46 1 0.000195712 -0.000094278 0.000061312 47 1 -0.000200989 -0.000203680 0.000077157 48 1 -0.000011752 0.000028027 -0.000176090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982998 RMS 0.000228082 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 0.000838889 RMS 0.000159602 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= 1.60D-05 DEPred=-2.49D-05 R=-6.42D-01 Trust test=-6.42D-01 RLast= 8.52D-02 DXMaxT set to 1.26D-01 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00225 0.00241 0.00364 0.00647 0.00877 Eigenvalues --- 0.01014 0.01100 0.01191 0.01410 0.01524 Eigenvalues --- 0.01613 0.01637 0.01664 0.01714 0.01738 Eigenvalues --- 0.01936 0.02020 0.02023 0.02086 0.02093 Eigenvalues --- 0.02116 0.02127 0.02129 0.02131 0.02161 Eigenvalues --- 0.02163 0.02168 0.02172 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02226 0.02289 0.02403 Eigenvalues --- 0.02458 0.02491 0.02939 0.04153 0.04410 Eigenvalues --- 0.04894 0.05308 0.05377 0.05523 0.05561 Eigenvalues --- 0.05835 0.06763 0.07727 0.09654 0.12690 Eigenvalues --- 0.15610 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16047 0.16330 0.17031 Eigenvalues --- 0.17537 0.18887 0.20166 0.21769 0.22013 Eigenvalues --- 0.22384 0.22734 0.23024 0.23542 0.23690 Eigenvalues --- 0.23770 0.24257 0.24582 0.24695 0.24998 Eigenvalues --- 0.24999 0.25000 0.25000 0.25056 0.25121 Eigenvalues --- 0.25334 0.26568 0.27028 0.28234 0.29002 Eigenvalues --- 0.29224 0.30580 0.32103 0.34306 0.34431 Eigenvalues --- 0.34470 0.34596 0.34751 0.34852 0.35219 Eigenvalues --- 0.35343 0.35382 0.35393 0.35447 0.35482 Eigenvalues --- 0.35559 0.35693 0.35777 0.35866 0.35979 Eigenvalues --- 0.37632 0.39353 0.40672 0.41207 0.41858 Eigenvalues --- 0.42329 0.42901 0.43766 0.44759 0.44914 Eigenvalues --- 0.45874 0.46077 0.46200 0.46419 0.46614 Eigenvalues --- 0.47218 0.47499 0.47643 0.49026 0.50482 Eigenvalues --- 0.51808 0.52522 0.53182 0.54897 0.58294 Eigenvalues --- 0.61225 0.63509 1.25597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68974884D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.31515 0.48809 0.05260 0.05959 0.08456 Iteration 1 RMS(Cart)= 0.02459346 RMS(Int)= 0.00006118 Iteration 2 RMS(Cart)= 0.00016847 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31596 0.00006 0.00113 -0.00110 0.00003 3.31599 R2 3.26428 0.00009 0.00007 0.00011 0.00018 3.26446 R3 2.57947 0.00019 0.00008 0.00009 0.00017 2.57964 R4 2.55351 -0.00049 -0.00097 0.00057 -0.00040 2.55311 R5 2.66830 -0.00020 -0.00058 0.00044 -0.00014 2.66816 R6 1.84446 0.00084 -0.00004 0.00080 0.00076 1.84522 R7 2.57259 0.00016 0.00060 -0.00060 0.00000 2.57259 R8 2.55486 0.00017 0.00033 -0.00007 0.00025 2.55511 R9 2.74571 -0.00045 -0.00077 0.00023 -0.00055 2.74516 R10 2.50360 -0.00003 -0.00022 0.00020 -0.00003 2.50358 R11 2.57726 -0.00015 0.00005 -0.00020 -0.00016 2.57711 R12 2.50245 -0.00023 -0.00039 0.00004 -0.00034 2.50210 R13 2.46645 -0.00006 -0.00041 0.00029 -0.00012 2.46634 R14 2.61981 -0.00017 0.00010 -0.00033 -0.00023 2.61958 R15 2.19951 -0.00025 -0.00005 -0.00004 -0.00010 2.19942 R16 2.04309 0.00016 0.00011 0.00007 0.00018 2.04327 R17 2.04150 0.00020 0.00012 0.00017 0.00029 2.04178 R18 2.95435 -0.00008 0.00036 -0.00052 -0.00016 2.95420 R19 2.06085 0.00009 0.00007 0.00020 0.00027 2.06112 R20 2.05964 0.00040 0.00013 0.00033 0.00045 2.06010 R21 2.98021 -0.00017 -0.00008 -0.00048 -0.00056 2.97965 R22 2.89493 0.00001 -0.00006 0.00018 0.00012 2.89505 R23 2.91565 0.00006 -0.00006 0.00019 0.00013 2.91579 R24 2.85521 0.00006 0.00027 -0.00059 -0.00032 2.85489 R25 2.06448 0.00046 0.00026 0.00020 0.00046 2.06494 R26 2.06305 0.00022 0.00003 0.00029 0.00032 2.06337 R27 2.06511 0.00029 0.00013 0.00032 0.00045 2.06555 R28 2.06354 0.00018 0.00021 0.00010 0.00031 2.06385 R29 2.59472 -0.00002 -0.00006 0.00015 0.00008 2.59480 R30 2.03996 0.00016 0.00008 0.00014 0.00022 2.04018 R31 2.78547 -0.00009 -0.00009 0.00003 -0.00006 2.78541 R32 2.70702 0.00014 -0.00009 0.00029 0.00020 2.70722 R33 2.65781 -0.00014 0.00001 -0.00017 -0.00016 2.65765 R34 2.65633 -0.00016 0.00011 -0.00033 -0.00022 2.65612 R35 2.62261 0.00006 -0.00019 0.00032 0.00013 2.62274 R36 2.04927 0.00020 0.00011 0.00019 0.00030 2.04957 R37 2.65678 -0.00008 0.00011 -0.00024 -0.00013 2.65665 R38 2.04873 0.00015 0.00012 0.00010 0.00022 2.04895 R39 2.65466 -0.00007 0.00002 -0.00011 -0.00009 2.65457 R40 2.62491 0.00007 -0.00017 0.00030 0.00013 2.62504 R41 2.04888 0.00014 0.00014 0.00005 0.00020 2.04907 R42 2.04686 0.00016 0.00004 0.00018 0.00022 2.04708 R43 2.64436 0.00007 0.00005 0.00004 0.00009 2.64445 R44 2.64437 -0.00021 -0.00021 0.00012 -0.00009 2.64428 R45 2.62523 0.00012 0.00019 -0.00010 0.00010 2.62532 R46 2.04400 0.00002 0.00003 0.00002 0.00005 2.04406 R47 2.62475 0.00005 0.00029 -0.00027 0.00001 2.62476 R48 2.63504 0.00010 -0.00017 0.00030 0.00013 2.63517 R49 2.04769 0.00013 0.00011 0.00008 0.00019 2.04788 R50 2.62283 -0.00001 0.00003 -0.00003 0.00000 2.62283 R51 2.04824 0.00015 0.00006 0.00016 0.00022 2.04846 A1 1.55844 0.00000 0.00008 -0.00037 -0.00029 1.55815 A2 1.86521 0.00058 -0.00030 0.00146 0.00117 1.86638 A3 1.91028 -0.00027 -0.00075 0.00055 -0.00020 1.91008 A4 2.10729 0.00012 -0.00090 0.00089 -0.00001 2.10728 A5 2.26529 0.00015 0.00158 -0.00137 0.00022 2.26551 A6 1.78503 0.00029 0.00101 -0.00093 0.00008 1.78511 A7 1.78514 0.00034 0.00099 -0.00088 0.00012 1.78526 A8 1.96641 0.00008 0.00017 -0.00030 -0.00013 1.96628 A9 2.01349 -0.00032 -0.00113 0.00108 -0.00005 2.01344 A10 2.12065 0.00019 0.00072 -0.00062 0.00010 2.12076 A11 2.14902 0.00013 0.00041 -0.00046 -0.00005 2.14897 A12 1.93084 -0.00004 -0.00013 0.00018 0.00005 1.93089 A13 2.14562 0.00005 -0.00017 0.00035 0.00017 2.14580 A14 2.20666 -0.00001 0.00030 -0.00052 -0.00022 2.20644 A15 1.97757 -0.00012 -0.00084 0.00083 -0.00001 1.97756 A16 1.89762 0.00001 0.00105 -0.00099 0.00006 1.89768 A17 1.85400 0.00004 0.00005 -0.00033 -0.00029 1.85371 A18 1.92335 0.00011 -0.00040 0.00069 0.00029 1.92364 A19 1.91179 -0.00001 0.00080 -0.00097 -0.00016 1.91162 A20 1.89691 -0.00003 -0.00065 0.00074 0.00009 1.89700 A21 1.91834 0.00007 0.00148 -0.00150 -0.00002 1.91832 A22 1.92398 0.00032 -0.00062 0.00049 -0.00013 1.92384 A23 1.86707 -0.00016 -0.00023 0.00093 0.00070 1.86777 A24 1.90854 -0.00049 0.00002 -0.00095 -0.00093 1.90761 A25 1.91669 0.00040 -0.00076 0.00148 0.00072 1.91741 A26 1.92896 -0.00013 0.00012 -0.00041 -0.00030 1.92866 A27 1.94879 0.00010 -0.00036 0.00065 0.00029 1.94909 A28 1.93661 -0.00005 0.00027 -0.00128 -0.00102 1.93559 A29 1.88072 -0.00006 0.00031 -0.00025 0.00006 1.88078 A30 1.91073 0.00009 0.00062 -0.00063 -0.00001 1.91071 A31 1.89839 0.00004 -0.00019 0.00070 0.00051 1.89890 A32 1.88698 -0.00012 -0.00068 0.00088 0.00020 1.88718 A33 1.92469 -0.00009 -0.00033 0.00027 -0.00006 1.92463 A34 1.92567 0.00003 0.00012 0.00000 0.00011 1.92578 A35 1.93167 0.00005 0.00007 -0.00006 0.00001 1.93168 A36 1.89672 0.00000 0.00019 -0.00028 -0.00010 1.89662 A37 1.89539 0.00001 -0.00001 -0.00009 -0.00010 1.89529 A38 1.88879 -0.00001 -0.00003 0.00016 0.00013 1.88892 A39 1.97944 -0.00006 -0.00034 0.00065 0.00031 1.97975 A40 2.13574 -0.00023 -0.00141 0.00153 0.00012 2.13586 A41 2.16756 0.00030 0.00175 -0.00209 -0.00034 2.16722 A42 1.93179 -0.00007 -0.00021 0.00031 0.00011 1.93189 A43 2.10457 0.00008 0.00050 -0.00042 0.00008 2.10465 A44 2.24659 -0.00001 -0.00031 0.00013 -0.00019 2.24640 A45 1.98861 0.00005 0.00031 -0.00030 0.00001 1.98861 A46 2.08802 -0.00016 -0.00030 0.00012 -0.00018 2.08783 A47 2.20647 0.00011 -0.00001 0.00019 0.00018 2.20665 A48 2.11566 0.00013 0.00025 -0.00001 0.00024 2.11590 A49 2.09636 -0.00011 -0.00015 0.00006 -0.00010 2.09626 A50 2.07117 -0.00003 -0.00010 -0.00005 -0.00015 2.07102 A51 2.11060 0.00002 0.00004 0.00004 0.00008 2.11067 A52 2.09748 -0.00006 0.00003 -0.00025 -0.00022 2.09726 A53 2.07496 0.00004 -0.00007 0.00021 0.00014 2.07510 A54 2.09239 0.00010 0.00014 0.00008 0.00022 2.09261 A55 2.09942 0.00002 0.00000 0.00015 0.00015 2.09957 A56 2.09134 -0.00012 -0.00014 -0.00023 -0.00037 2.09096 A57 2.09554 0.00010 0.00008 0.00013 0.00021 2.09575 A58 2.09825 0.00009 0.00017 0.00007 0.00025 2.09850 A59 2.08939 -0.00020 -0.00026 -0.00020 -0.00045 2.08894 A60 2.09295 0.00014 0.00019 0.00014 0.00034 2.09329 A61 2.09145 -0.00013 -0.00015 -0.00024 -0.00039 2.09106 A62 2.09878 -0.00001 -0.00004 0.00009 0.00005 2.09883 A63 2.10983 -0.00003 -0.00002 -0.00002 -0.00004 2.10979 A64 2.08268 -0.00006 -0.00009 -0.00015 -0.00024 2.08244 A65 2.09065 0.00009 0.00011 0.00017 0.00028 2.09092 A66 2.10295 0.00041 0.00051 -0.00012 0.00039 2.10334 A67 2.14074 -0.00048 -0.00051 0.00007 -0.00043 2.14031 A68 2.03939 0.00007 0.00001 0.00004 0.00005 2.03944 A69 2.09415 -0.00001 0.00021 -0.00015 0.00005 2.09420 A70 2.08931 0.00000 -0.00007 0.00006 -0.00001 2.08930 A71 2.09973 0.00001 -0.00014 0.00009 -0.00005 2.09968 A72 2.06926 0.00011 0.00035 -0.00017 0.00019 2.06945 A73 2.07469 -0.00001 0.00013 -0.00017 -0.00004 2.07465 A74 2.13923 -0.00010 -0.00048 0.00033 -0.00015 2.13908 A75 2.06145 0.00003 0.00029 -0.00021 0.00007 2.06152 A76 2.10008 -0.00007 -0.00046 0.00025 -0.00021 2.09987 A77 2.12166 0.00004 0.00017 -0.00003 0.00014 2.12180 A78 2.08041 -0.00001 -0.00004 0.00005 0.00002 2.08042 A79 2.12131 0.00006 0.00027 -0.00013 0.00013 2.12144 A80 2.08147 -0.00005 -0.00023 0.00008 -0.00015 2.08132 A81 2.08171 -0.00018 -0.00010 0.00004 -0.00007 2.08165 A82 2.04972 0.00017 0.00009 0.00003 0.00012 2.04984 A83 2.15175 0.00002 0.00001 -0.00006 -0.00005 2.15170 A84 3.14159 -0.00011 -0.00118 0.00018 -0.00099 3.14059 A85 3.14209 0.00008 0.00172 -0.00185 -0.00013 3.14196 D1 -0.00008 0.00002 0.00140 -0.00268 -0.00127 -0.00136 D2 3.11060 0.00012 0.00156 0.00078 0.00235 3.11295 D3 0.00745 -0.00003 -0.00143 0.00202 0.00059 0.00804 D4 -3.11258 0.00000 -0.00040 0.00094 0.00053 -3.11204 D5 1.23696 -0.00015 -0.01059 0.00883 -0.00176 1.23520 D6 -0.86803 0.00021 -0.01117 0.01066 -0.00051 -0.86854 D7 -2.96608 0.00028 -0.01082 0.01031 -0.00050 -2.96659 D8 0.00173 -0.00001 -0.00003 0.00026 0.00023 0.00196 D9 3.11835 0.00001 -0.00242 0.00297 0.00054 3.11890 D10 -0.00309 0.00001 -0.00019 0.00022 0.00002 -0.00307 D11 -3.13375 -0.00003 -0.00062 -0.00010 -0.00073 -3.13448 D12 -3.11675 0.00000 0.00255 -0.00287 -0.00032 -3.11708 D13 0.03577 -0.00005 0.00212 -0.00319 -0.00107 0.03470 D14 -1.56327 0.00004 -0.00308 0.00337 0.00029 -1.56298 D15 2.57509 -0.00003 -0.00277 0.00264 -0.00012 2.57497 D16 0.53646 -0.00002 -0.00255 0.00244 -0.00011 0.53635 D17 1.54769 0.00005 -0.00608 0.00675 0.00066 1.54835 D18 -0.59714 -0.00002 -0.00577 0.00602 0.00025 -0.59689 D19 -2.63577 -0.00001 -0.00555 0.00582 0.00026 -2.63551 D20 0.00012 0.00000 0.00024 -0.00066 -0.00042 -0.00029 D21 3.13411 0.00000 -0.00027 0.00027 0.00000 3.13411 D22 -0.00190 0.00000 -0.00036 0.00079 0.00043 -0.00147 D23 -3.13575 0.00001 0.00017 -0.00016 0.00001 -3.13574 D24 0.00291 -0.00001 0.00032 -0.00057 -0.00025 0.00266 D25 3.13311 0.00004 0.00076 -0.00023 0.00053 3.13363 D26 -0.00733 0.00000 -0.00097 0.00256 0.00159 -0.00575 D27 -3.11736 -0.00009 -0.00107 -0.00105 -0.00212 -3.11948 D28 0.01342 -0.00003 -0.00016 -0.00097 -0.00113 0.01229 D29 3.14145 -0.00002 0.00003 -0.00093 -0.00090 3.14055 D30 0.90900 -0.00006 -0.00035 -0.00420 -0.00455 0.90446 D31 3.02329 0.00007 -0.00017 -0.00514 -0.00531 3.01798 D32 -1.14049 -0.00015 -0.00049 -0.00533 -0.00581 -1.14630 D33 3.03955 -0.00004 0.00012 -0.00439 -0.00426 3.03529 D34 -1.12935 0.00008 0.00030 -0.00533 -0.00502 -1.13438 D35 0.99006 -0.00013 -0.00002 -0.00551 -0.00553 0.98453 D36 -1.15757 -0.00002 -0.00042 -0.00365 -0.00407 -1.16164 D37 0.95671 0.00010 -0.00024 -0.00459 -0.00483 0.95188 D38 3.07612 -0.00011 -0.00056 -0.00478 -0.00534 3.07078 D39 -1.07130 0.00027 0.01624 0.00134 0.01759 -1.05371 D40 1.06551 0.00042 0.01699 0.00007 0.01705 1.08257 D41 3.12821 0.00020 0.01649 0.00026 0.01675 -3.13822 D42 3.10103 0.00029 0.01479 0.00350 0.01829 3.11931 D43 -1.04535 0.00044 0.01553 0.00223 0.01775 -1.02759 D44 1.01735 0.00022 0.01504 0.00242 0.01745 1.03480 D45 0.98905 0.00019 0.01564 0.00254 0.01818 1.00724 D46 3.12586 0.00034 0.01638 0.00127 0.01765 -3.13967 D47 -1.09463 0.00012 0.01589 0.00146 0.01735 -1.07727 D48 -0.00267 -0.00018 -0.01028 -0.00165 -0.01194 -0.01460 D49 -3.12833 -0.00028 -0.01131 -0.00154 -0.01286 -3.14119 D50 2.07853 0.00004 -0.00906 -0.00209 -0.01115 2.06738 D51 -1.04713 -0.00006 -0.01009 -0.00198 -0.01208 -1.05920 D52 -2.09753 -0.00039 -0.00945 -0.00258 -0.01204 -2.10957 D53 1.05999 -0.00049 -0.01048 -0.00247 -0.01296 1.04703 D54 1.00723 0.00001 0.00074 -0.00266 -0.00192 1.00531 D55 3.10269 -0.00002 0.00084 -0.00284 -0.00200 3.10068 D56 -1.09043 0.00002 0.00092 -0.00268 -0.00176 -1.09219 D57 -1.14434 -0.00005 0.00020 -0.00102 -0.00082 -1.14516 D58 0.95111 -0.00009 0.00030 -0.00120 -0.00090 0.95021 D59 3.04118 -0.00005 0.00039 -0.00104 -0.00066 3.04052 D60 3.08043 0.00002 0.00078 -0.00212 -0.00134 3.07908 D61 -1.10730 -0.00001 0.00088 -0.00231 -0.00143 -1.10873 D62 0.98276 0.00003 0.00096 -0.00215 -0.00119 0.98158 D63 2.36394 -0.00012 0.00527 -0.00681 -0.00154 2.36239 D64 -0.81195 -0.00001 0.00540 -0.00291 0.00248 -0.80947 D65 -1.76049 0.00004 0.00543 -0.00730 -0.00187 -1.76236 D66 1.34681 0.00014 0.00556 -0.00341 0.00216 1.34897 D67 0.30504 0.00006 0.00516 -0.00631 -0.00115 0.30389 D68 -2.87085 0.00017 0.00529 -0.00242 0.00287 -2.86797 D69 -0.01320 0.00004 0.00122 -0.00108 0.00014 -0.01305 D70 -3.14013 0.00003 0.00102 -0.00112 -0.00011 -3.14024 D71 3.10460 0.00000 0.00010 0.00011 0.00021 3.10481 D72 -0.02234 0.00000 -0.00010 0.00007 -0.00003 -0.02237 D73 2.87818 0.00000 0.00226 -0.00227 0.00000 2.87818 D74 -0.26616 0.00000 0.00206 -0.00210 -0.00004 -0.26621 D75 -0.27883 0.00001 0.00248 -0.00222 0.00026 -0.27856 D76 2.86002 0.00001 0.00228 -0.00205 0.00022 2.86024 D77 3.12857 -0.00001 -0.00026 0.00005 -0.00021 3.12836 D78 -0.03165 -0.00002 -0.00027 -0.00012 -0.00039 -0.03204 D79 -0.01031 -0.00001 -0.00006 -0.00011 -0.00017 -0.01048 D80 3.11265 -0.00001 -0.00007 -0.00028 -0.00035 3.11230 D81 -3.13159 0.00001 0.00029 -0.00007 0.00022 -3.13137 D82 0.00164 0.00002 0.00027 0.00032 0.00059 0.00223 D83 0.00732 0.00001 0.00009 0.00010 0.00018 0.00751 D84 3.14055 0.00002 0.00007 0.00049 0.00055 3.14110 D85 0.00608 0.00000 -0.00004 0.00006 0.00001 0.00609 D86 3.13839 0.00000 0.00003 -0.00007 -0.00004 3.13836 D87 -3.11712 0.00001 -0.00004 0.00023 0.00019 -3.11693 D88 0.01520 0.00001 0.00004 0.00010 0.00015 0.01534 D89 3.13997 0.00000 0.00027 -0.00016 0.00011 3.14008 D90 0.00128 0.00000 0.00012 0.00002 0.00014 0.00142 D91 0.00761 0.00001 0.00019 -0.00003 0.00016 0.00777 D92 -3.13108 0.00001 0.00004 0.00014 0.00019 -3.13090 D93 3.14028 0.00000 -0.00024 0.00014 -0.00010 3.14018 D94 0.00172 -0.00001 -0.00018 -0.00008 -0.00026 0.00146 D95 -0.00422 0.00000 -0.00009 -0.00003 -0.00013 -0.00435 D96 3.14040 -0.00001 -0.00004 -0.00025 -0.00029 3.14011 D97 -0.00015 0.00000 -0.00001 -0.00003 -0.00004 -0.00019 D98 -3.13335 -0.00001 0.00001 -0.00041 -0.00040 -3.13375 D99 3.13840 0.00000 -0.00007 0.00020 0.00013 3.13852 D100 0.00520 -0.00001 -0.00005 -0.00019 -0.00024 0.00496 D101 -3.12772 -0.00002 -0.00023 -0.00003 -0.00026 -3.12798 D102 0.01237 -0.00009 -0.00090 -0.00028 -0.00117 0.01120 D103 -0.00116 0.00007 0.00073 -0.00013 0.00060 -0.00056 D104 3.13893 0.00000 0.00007 -0.00038 -0.00031 3.13863 D105 -0.01043 -0.00016 -0.00101 -0.00026 -0.00126 -0.01169 D106 3.12754 0.00004 0.00006 0.00038 0.00044 3.12798 D107 -3.13663 -0.00025 -0.00200 -0.00015 -0.00216 -3.13879 D108 0.00133 -0.00006 -0.00094 0.00049 -0.00045 0.00088 D109 -3.14104 -0.00003 -0.00022 -0.00001 -0.00023 -3.14127 D110 0.00015 -0.00003 -0.00003 -0.00027 -0.00030 -0.00015 D111 0.00206 0.00004 0.00045 0.00023 0.00068 0.00274 D112 -3.13994 0.00004 0.00063 -0.00002 0.00061 -3.13932 D113 -3.14123 -0.00003 -0.00033 0.00007 -0.00026 -3.14149 D114 -0.00074 0.00002 0.00010 -0.00006 0.00005 -0.00070 D115 0.00077 -0.00003 -0.00051 0.00032 -0.00019 0.00058 D116 3.14126 0.00001 -0.00008 0.00020 0.00011 3.14137 D117 -0.00062 0.00004 0.00033 0.00002 0.00035 -0.00026 D118 3.14145 0.00008 0.00074 -0.00002 0.00072 -3.14102 D119 -3.14109 0.00000 -0.00011 0.00015 0.00004 -3.14105 D120 0.00097 0.00004 0.00030 0.00011 0.00041 0.00138 D121 3.13758 0.00019 0.00146 0.00019 0.00165 3.13923 D122 -0.00045 0.00000 0.00041 -0.00044 -0.00003 -0.00048 D123 -0.00447 0.00016 0.00106 0.00023 0.00129 -0.00318 D124 3.14068 -0.00004 0.00001 -0.00040 -0.00039 3.14030 Item Value Threshold Converged? Maximum Force 0.000839 0.000002 NO RMS Force 0.000160 0.000001 NO Maximum Displacement 0.102407 0.000006 NO RMS Displacement 0.024604 0.000004 NO Predicted change in Energy=-3.503188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979327 7.965435 6.694124 2 9 0 -2.018764 10.813097 2.782307 3 9 0 2.364000 9.374652 -0.105216 4 8 0 1.103297 8.433942 4.442417 5 7 0 1.127027 11.224119 5.094889 6 7 0 2.130487 10.942002 5.970541 7 7 0 2.721787 12.659434 4.605425 8 7 0 -0.486050 7.373754 6.500821 9 7 0 3.762518 4.193834 12.021067 10 6 0 3.055887 11.828182 5.633627 11 6 0 1.503201 12.246084 4.293472 12 6 0 -0.101382 10.448704 5.098440 13 6 0 -0.047760 9.200737 4.158446 14 6 0 -1.346961 8.332724 4.370119 15 6 0 -1.365654 7.099454 3.443057 16 6 0 -1.467122 7.884086 5.807697 17 6 0 -2.191064 7.260863 8.060285 18 6 0 -0.867544 7.019494 7.785567 19 6 0 2.980627 4.674844 11.305596 20 6 0 0.122560 6.425853 8.702026 21 6 0 -0.121467 6.342612 10.084558 22 6 0 0.808515 5.768275 10.939848 23 6 0 2.017168 5.266783 10.425997 24 6 0 2.276050 5.352386 9.047976 25 6 0 1.336748 5.926063 8.200484 26 6 0 0.063617 9.652909 2.698944 27 6 0 1.178250 9.301433 1.929310 28 6 0 1.275719 9.730980 0.611722 29 6 0 0.298902 10.510316 0.005348 30 6 0 -0.817628 10.869096 0.759790 31 6 0 -0.912203 10.438846 2.075969 32 1 0 4.003181 11.880985 6.152235 33 1 0 0.866436 12.651811 3.520605 34 1 0 0.957865 8.013839 5.311791 35 1 0 -2.209636 8.961594 4.136990 36 1 0 -2.742330 7.050030 8.964294 37 1 0 -1.038293 6.745154 10.501348 38 1 0 0.611050 5.712185 12.004494 39 1 0 3.208238 4.967460 8.649712 40 1 0 1.535508 5.984350 7.137205 41 1 0 1.962038 8.697111 2.365746 42 1 0 0.412325 10.825403 -1.025305 43 1 0 -1.613390 11.475263 0.342202 44 1 0 -0.927845 11.100571 4.812691 45 1 0 -0.252898 10.123324 6.127816 46 1 0 -0.478612 6.485610 3.612080 47 1 0 -2.253538 6.492061 3.636657 48 1 0 -1.382893 7.405263 2.394744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.932967 0.000000 3 F 8.761738 5.442016 0.000000 4 O 4.685883 4.261879 4.811992 0.000000 5 N 5.480759 3.925937 5.656122 2.865549 0.000000 6 N 5.957661 5.234285 6.279007 3.111373 1.361355 7 N 7.674567 5.404215 5.753950 4.527788 2.200673 8 N 2.569802 5.292035 7.467670 2.808389 4.404994 9 N 9.383697 12.751178 13.260598 9.082175 10.214825 10 C 7.243567 5.908680 6.279556 4.092975 2.091800 11 C 6.646814 4.091614 5.323020 3.835953 1.352105 12 C 4.122547 3.028797 5.857451 2.437393 1.452677 13 C 4.068135 2.894533 4.901596 1.411930 2.520143 14 C 2.863654 3.020715 5.906392 2.453413 3.873767 15 C 3.731393 3.828092 5.628240 2.979144 5.094592 16 C 1.754746 4.246928 7.201515 2.961990 4.288767 17 C 1.727477 6.364362 9.586038 5.031690 5.959086 18 C 2.558452 6.383521 8.846135 4.130561 5.375587 19 C 8.222817 11.632649 12.356175 8.047261 9.214213 20 C 4.002959 7.673086 9.554421 4.810253 6.086357 21 C 4.721860 8.769712 10.917981 6.140641 7.091167 22 C 6.099298 9.999461 11.722582 7.029174 8.001952 23 C 6.795187 10.270168 11.309347 6.831492 8.043812 24 C 6.323577 9.355394 9.998364 5.664143 7.171081 25 C 5.005663 8.031140 9.051667 4.524050 6.144763 26 C 5.297975 2.385225 3.637650 2.367808 3.056158 27 C 6.463264 3.637806 2.355984 2.659673 3.704084 28 C 7.630083 4.090970 1.351046 4.047994 4.727617 29 C 7.871653 3.629705 2.359361 4.964470 5.205645 30 C 6.951295 2.352964 3.619994 4.814734 4.764536 31 C 5.631884 1.365085 4.077202 3.698913 3.726794 32 H 8.023751 6.982881 6.937169 4.818185 3.133961 33 H 6.842750 3.500048 5.111657 4.323917 2.141164 34 H 4.173089 4.805669 5.759600 0.976447 3.222043 35 H 2.850209 2.302099 6.251805 3.368565 4.143660 36 H 2.459229 7.273320 10.664637 6.095197 6.882386 37 H 4.444283 8.780266 11.445045 6.644476 7.347077 38 H 6.794702 10.862042 12.772297 8.052036 8.853829 39 H 7.148296 9.793849 9.837929 5.843681 7.490927 40 H 4.950228 7.410452 8.039478 3.667315 5.638537 41 H 6.609636 4.527440 2.593509 2.262577 3.811986 42 H 8.903500 4.517550 2.600053 6.007705 6.174670 43 H 7.384550 2.560645 4.520219 5.782887 5.491903 44 H 4.192546 2.322758 6.164482 3.372469 2.077835 45 H 3.522868 3.845321 6.801422 2.744785 2.045210 46 H 4.235853 4.667734 5.499572 2.643463 5.218263 47 H 3.470692 4.410940 6.605498 3.960870 5.995585 48 H 4.620288 3.488248 4.916045 3.381167 5.307933 6 7 8 9 10 6 N 0.000000 7 N 2.272169 0.000000 8 N 4.456439 6.466928 0.000000 9 N 9.209243 11.302267 7.657371 0.000000 10 C 1.324836 1.363746 5.756671 9.979077 0.000000 11 C 2.215103 1.324056 5.706935 11.386789 2.093201 12 C 2.446455 3.619485 3.401464 10.098311 3.486794 13 C 3.325725 4.453399 3.002780 10.070159 4.325765 14 C 4.632745 5.943946 2.490117 10.088319 5.761922 15 C 5.777227 6.997975 3.193566 10.407835 6.834434 16 C 4.724421 6.465010 1.305129 8.920373 6.003648 17 C 6.049266 8.075688 2.313385 7.780720 7.367467 18 C 5.260093 7.403076 1.386222 6.881954 6.568686 19 C 8.274226 10.426551 6.510593 1.163882 9.129466 20 C 5.646980 7.899092 2.472696 5.408072 6.870563 21 C 6.568929 8.832171 3.746912 4.842794 7.745828 22 C 7.294455 9.553722 4.894734 3.517674 8.362364 23 C 7.216096 9.435403 5.110033 2.596481 8.191318 24 C 6.382445 8.563171 4.266511 3.520099 7.362191 25 C 5.546379 7.757647 2.882231 4.845805 6.661772 26 C 4.078856 4.442942 4.466648 11.418640 4.722061 27 C 4.464277 4.562924 5.233024 11.602136 4.861270 28 C 5.560048 5.159130 6.583451 12.923517 5.725974 29 C 6.254965 5.625815 7.255711 14.009714 6.404316 30 C 5.987372 5.524643 6.729546 13.869146 6.299067 31 C 4.967779 4.953286 5.399603 12.639548 5.507533 32 H 2.102780 2.154199 6.371015 9.674368 1.081253 33 H 3.243988 2.149237 6.210377 12.336228 3.152288 34 H 3.222286 5.019156 1.976965 8.214189 4.365144 35 H 5.110832 6.181617 3.328616 10.979838 6.179238 36 H 6.917684 8.962239 3.356232 7.734000 8.218479 37 H 6.941392 9.158538 4.087093 5.645048 8.142125 38 H 8.128239 10.366567 5.852765 3.498202 9.163547 39 H 6.635861 8.703986 4.904666 3.503107 7.495965 40 H 5.127711 7.236983 2.534191 5.658411 6.222754 41 H 4.249995 4.614476 4.984300 10.804927 4.656088 42 H 7.204689 6.356289 8.328477 15.013638 7.234318 43 H 6.780795 6.194440 7.484775 14.775502 7.065824 44 H 3.274012 3.974019 4.115110 11.030104 4.132006 45 H 2.524975 4.195030 2.784534 9.274310 3.754840 46 H 5.677074 7.024628 3.022198 9.692806 6.717321 47 H 6.668483 7.983036 3.479200 10.572279 7.787943 48 H 6.135038 7.024374 4.202998 11.377813 7.053747 11 12 13 14 15 11 C 0.000000 12 C 2.540322 0.000000 13 C 3.420212 1.563293 0.000000 14 C 4.841868 2.561111 1.576761 0.000000 15 C 5.953262 3.944129 2.581476 1.542967 0.000000 16 C 5.490238 2.990912 2.543263 1.510743 2.493484 17 C 7.258713 4.827176 4.856050 3.934301 4.693202 18 C 6.718066 4.423476 4.311134 3.690487 4.371716 19 C 10.424795 9.020256 8.985354 8.955944 9.305289 20 C 7.430788 5.405489 5.326641 4.955911 5.506838 21 C 8.427764 6.459239 6.579751 6.173912 6.799290 22 C 9.306929 7.540317 7.648687 7.374538 7.918391 23 C 9.304981 7.728093 7.682585 7.575686 7.972679 24 C 8.409856 6.871934 6.642093 6.625026 6.908644 25 C 7.432034 5.669672 5.383162 5.259849 5.595796 26 C 3.367415 2.533397 1.531996 2.554495 3.019379 27 C 3.790228 3.605146 2.546033 3.643163 3.689388 28 C 4.464614 4.747860 3.822565 4.791567 4.681692 29 C 4.780297 5.109170 4.368455 5.148010 5.120798 30 C 4.446262 4.417423 3.863545 4.443855 4.659448 31 C 3.744009 3.129355 2.572331 3.144502 3.636769 32 H 3.136590 4.473181 5.250623 6.662590 7.682908 33 H 1.080466 2.877484 3.626638 4.926998 5.984723 34 H 4.387056 2.663849 1.936547 2.510111 3.118815 35 H 4.959589 2.753293 2.175169 1.092719 2.159030 36 H 8.175579 5.785362 5.914594 4.969788 5.690495 37 H 8.675088 6.617061 6.873387 6.340948 7.074755 38 H 10.146311 8.404508 8.611881 8.305703 8.895508 39 H 8.652303 7.321827 6.978082 7.098574 7.250872 40 H 6.877295 5.173629 4.660997 4.634680 4.827725 41 H 4.064710 3.846219 2.739835 3.885841 3.845340 42 H 5.612284 6.156790 5.451834 6.198318 6.083599 43 H 5.091153 5.095272 4.710455 5.115726 5.368834 44 H 2.737110 1.090699 2.193617 2.834167 4.251648 45 H 3.309806 1.090157 2.184414 2.737283 4.194037 46 H 6.129840 4.249434 2.802867 2.177265 1.091887 47 H 6.903135 4.735357 3.531947 2.178965 1.093044 48 H 5.947122 4.267878 2.849027 2.182564 1.092144 16 17 18 19 20 16 C 0.000000 17 C 2.446764 0.000000 18 C 2.240309 1.373111 0.000000 19 C 7.765861 6.630681 5.718078 0.000000 20 C 3.609802 2.542032 1.473978 4.244192 0.000000 21 C 4.741147 3.037120 2.510012 3.727650 1.406369 22 C 5.999513 4.417825 3.784734 2.459153 2.431212 23 C 6.349744 5.223233 4.285491 1.432599 2.811594 24 C 5.560598 4.957109 3.775594 2.460151 2.430953 25 C 4.173844 3.774494 2.495326 3.729558 1.405556 26 C 3.890532 6.288835 5.803074 10.361686 6.815743 27 C 4.903952 7.287322 6.609710 10.609836 7.433244 28 C 6.158924 8.579111 7.963026 11.951157 8.815137 29 C 6.609325 9.035535 8.606872 12.997692 9.609690 30 C 5.900295 8.258505 8.011459 12.806620 9.149069 31 C 4.556372 6.895441 6.655335 11.556984 7.815336 32 H 6.783665 7.959576 7.072894 8.918028 7.163736 33 H 5.779920 7.682404 7.274585 11.344950 8.134065 34 H 2.478572 4.246993 3.231163 7.153052 3.835769 35 H 2.122172 4.276106 4.345697 9.833818 5.719150 36 H 3.505126 1.079618 2.214757 6.623854 2.943802 37 H 4.848858 2.748386 2.734938 4.591810 2.164970 38 H 6.887398 5.080062 4.657751 2.679446 3.413831 39 H 6.200222 5.895726 4.644308 2.681632 3.413365 40 H 3.793729 4.045850 2.695656 4.602027 2.154069 41 H 4.926172 7.192972 6.339984 9.855814 6.977874 42 H 7.672912 10.101066 9.682690 14.017014 10.679933 43 H 6.541374 8.812700 8.707115 13.694769 9.919511 44 H 3.409785 5.185166 5.049437 9.935992 6.171163 45 H 2.567294 3.960380 3.572071 8.182361 4.520931 46 H 2.784532 4.829083 4.225434 8.627595 5.125673 47 H 2.696219 4.490372 4.405975 9.461045 5.595371 48 H 3.447407 5.724714 5.429123 10.290713 6.558005 21 22 23 24 25 21 C 0.000000 22 C 1.387894 0.000000 23 C 2.418212 1.405837 0.000000 24 C 2.793410 2.430185 1.404738 0.000000 25 C 2.418602 2.794287 2.418786 1.389113 0.000000 26 C 8.095654 9.140993 9.097352 7.981201 6.765885 27 C 8.772226 9.685540 9.443297 8.214349 7.123613 28 C 10.157154 11.072104 10.807349 9.557359 8.489430 29 C 10.914987 11.929373 11.791395 10.596342 9.447368 30 C 10.388696 11.502012 11.526384 10.425879 9.189061 31 C 9.030056 10.165799 10.249606 9.200322 7.933013 32 H 7.946664 8.395973 8.121389 7.347850 6.838588 33 H 9.157916 10.120849 10.175817 9.263933 8.207202 34 H 5.170809 6.061344 5.901148 4.772842 3.584259 35 H 6.825913 8.098482 8.430250 7.567400 6.188965 36 H 2.936725 4.260775 5.288607 5.298408 4.299486 37 H 1.084585 2.134778 3.395158 3.877752 3.406715 38 H 2.149459 1.084256 2.160371 3.412137 3.878514 39 H 3.877726 3.412433 2.159498 1.084323 2.150163 40 H 3.400119 3.877537 3.400448 2.144487 1.083266 41 H 8.334549 9.133669 8.760013 7.479170 6.489520 42 H 11.992056 12.996015 12.829891 11.614576 10.486815 43 H 11.112310 12.277843 12.385842 11.331719 10.062283 44 H 7.147098 8.306045 8.614835 7.825868 6.586430 45 H 5.474200 6.576375 6.871212 6.138792 4.943676 46 H 6.483901 7.474453 7.358255 6.198494 4.966093 47 H 6.792899 7.952146 8.113899 7.148314 5.834297 48 H 7.864710 8.972224 8.979674 7.865600 6.579598 26 27 28 29 30 26 C 0.000000 27 C 1.399385 0.000000 28 C 2.414908 1.389262 0.000000 29 C 2.836541 2.436449 1.388966 0.000000 30 C 2.452758 2.794437 2.387328 1.394471 0.000000 31 C 1.399293 2.384368 2.726187 2.399866 1.387942 32 H 5.692953 5.698019 6.539025 7.306479 7.303600 33 H 3.211396 3.722161 4.142507 4.155133 3.692728 34 H 3.211417 3.625968 5.014005 5.901268 5.659115 35 H 2.777332 4.057969 5.016689 5.075605 4.120889 36 H 7.341861 8.362461 9.648713 10.073996 9.252222 37 H 8.399212 9.215609 10.586525 11.230786 10.580810 38 H 10.120388 10.710450 12.099080 12.926678 12.453040 39 H 8.200836 8.250332 9.541228 10.672981 10.643673 40 H 5.943312 6.184888 7.529054 8.536800 8.370748 41 H 2.151412 1.081668 2.148608 3.409577 3.875972 42 H 3.919996 3.411580 2.150133 1.083693 2.168239 43 H 3.418707 3.877848 3.385575 2.168285 1.084000 44 H 2.747117 3.998302 4.937571 4.996385 4.061001 45 H 3.475433 4.511224 5.737412 6.159453 5.448926 46 H 3.340600 3.675019 4.755234 5.459973 5.240748 47 H 4.029822 4.752344 5.665375 5.987298 5.431081 48 H 2.690138 3.220488 3.956810 4.263684 3.871788 31 32 33 34 35 31 C 0.000000 32 H 6.546504 0.000000 33 H 3.185553 4.166391 0.000000 34 H 4.455150 4.993507 4.972674 0.000000 35 H 2.848406 7.154240 4.843537 3.508770 0.000000 36 H 7.891924 8.760577 8.604469 5.287830 5.219263 37 H 9.200341 8.408805 9.340630 5.703132 6.840300 38 H 11.101227 9.154757 10.963576 7.085913 8.967305 39 H 9.493588 7.393657 9.531056 5.048398 8.103773 40 H 7.172862 6.467603 7.614624 2.790096 5.647246 41 H 3.373259 5.351712 4.263062 3.186597 4.539837 42 H 3.394363 8.094788 4.920090 6.954229 6.082578 43 H 2.138170 8.091166 4.199529 6.579485 4.590692 44 H 2.815631 5.168988 2.700977 3.651427 2.583561 45 H 4.117245 4.604799 3.800487 2.565496 3.023546 46 H 4.263298 7.459821 6.311858 2.699624 3.066345 47 H 4.451072 8.632216 6.905811 3.928739 2.520090 48 H 3.086389 7.947366 5.818360 3.789285 2.478123 36 37 38 39 40 36 H 0.000000 37 H 2.315000 0.000000 38 H 4.719936 2.459025 0.000000 39 H 6.312315 4.962034 4.307501 0.000000 40 H 4.772193 4.303572 4.961773 2.473816 0.000000 41 H 8.269509 8.888202 10.180393 7.412930 5.505254 42 H 11.135411 12.313264 13.998577 11.650691 9.556355 43 H 9.756929 11.221092 13.197358 11.602341 9.286429 44 H 6.077421 7.165380 9.117287 8.333365 6.135731 45 H 4.867033 5.581815 7.398642 6.702415 4.620430 46 H 5.838594 6.916836 8.498127 6.424592 4.090776 47 H 5.379029 6.976020 8.878894 7.568759 5.183481 48 H 6.718128 8.140732 9.959398 8.133019 5.746912 41 42 43 44 45 41 H 0.000000 42 H 4.293072 0.000000 43 H 4.959491 2.529015 0.000000 44 H 4.485040 5.996163 4.538242 0.000000 45 H 4.592733 7.218212 6.095244 1.772038 0.000000 46 H 3.521485 6.413495 6.072599 4.789691 4.428638 47 H 4.924280 6.900621 6.007955 4.937498 4.836786 48 H 3.585844 5.159157 4.564095 4.439464 4.754006 46 47 48 46 H 0.000000 47 H 1.775107 0.000000 48 H 1.773525 1.770398 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): 0.2274658 0.0713798 0.0647617 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 3103.3423267656 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.009944 0.001906 -0.001924 Rot= 1.000000 -0.000020 0.000154 -0.000258 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= 40981248. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3178 1682. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2381 79. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43426633 A.U. after 9 cycles NFock= 9 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 -0.000006640 -0.000113565 -0.000089524 2 9 -0.000054904 0.000005161 0.000078079 3 9 -0.000294703 0.000102041 0.000166339 4 8 -0.000196212 0.000086106 -0.000523768 5 7 -0.000555816 -0.000414744 -0.000162266 6 7 0.000058375 0.000301154 -0.000167536 7 7 -0.000322989 -0.000284297 0.000156516 8 7 -0.000082376 -0.000170922 -0.000034361 9 7 -0.000123646 0.000011865 -0.000082180 10 6 0.000360093 -0.000015300 0.000103145 11 6 0.000196693 0.000207872 0.000036919 12 6 0.000247964 0.000143688 -0.000002507 13 6 0.000274986 -0.000073348 0.000110425 14 6 0.000134975 -0.000008789 0.000092328 15 6 0.000035287 0.000099694 0.000073699 16 6 0.000034374 0.000091737 0.000027816 17 6 0.000039080 0.000103859 0.000098738 18 6 -0.000015192 -0.000016313 -0.000059270 19 6 0.000174857 -0.000000582 0.000105459 20 6 -0.000030332 0.000015066 0.000028358 21 6 0.000126969 -0.000070413 -0.000036116 22 6 -0.000038128 0.000038215 -0.000196142 23 6 0.000056954 -0.000072550 0.000050323 24 6 -0.000210108 0.000090366 0.000034147 25 6 0.000012011 -0.000030390 0.000044991 26 6 0.000026499 0.000021542 0.000037369 27 6 -0.000071809 0.000015278 0.000008194 28 6 0.000412886 -0.000149745 -0.000286015 29 6 -0.000077843 0.000020162 0.000098102 30 6 0.000067680 -0.000040264 0.000014104 31 6 0.000080804 -0.000001112 0.000007149 32 1 0.000083230 0.000018438 0.000037917 33 1 -0.000054376 -0.000005240 -0.000117106 34 1 -0.000050848 -0.000014747 0.000371053 35 1 -0.000089216 0.000039419 -0.000085782 36 1 -0.000002468 -0.000027555 0.000081674 37 1 -0.000079655 0.000055341 0.000020181 38 1 0.000011064 -0.000016448 0.000082562 39 1 0.000075043 -0.000034881 -0.000005902 40 1 -0.000004012 0.000026765 -0.000060960 41 1 0.000024422 0.000010393 0.000026570 42 1 0.000040020 0.000002554 -0.000059062 43 1 -0.000065395 0.000032897 0.000002806 44 1 -0.000093271 0.000065648 -0.000023293 45 1 -0.000044109 0.000028693 0.000097791 46 1 0.000064343 -0.000031789 0.000011797 47 1 -0.000096749 -0.000074859 0.000020416 48 1 0.000022187 0.000033899 -0.000133177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555816 RMS 0.000135296 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 0.000352501 RMS 0.000075093 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= -3.34D-05 DEPred=-3.50D-05 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 6.32D-02 DXNew= 2.1213D-01 1.8952D-01 Trust test= 9.55D-01 RLast= 6.32D-02 DXMaxT set to 1.90D-01 ITU= 1 -1 1 -1 0 0 Eigenvalues --- 0.00229 0.00254 0.00466 0.00750 0.00893 Eigenvalues --- 0.01026 0.01101 0.01215 0.01501 0.01541 Eigenvalues --- 0.01630 0.01665 0.01710 0.01738 0.01863 Eigenvalues --- 0.02015 0.02022 0.02054 0.02086 0.02094 Eigenvalues --- 0.02117 0.02123 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02168 0.02187 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02300 0.02403 Eigenvalues --- 0.02451 0.02500 0.02951 0.04234 0.04423 Eigenvalues --- 0.05052 0.05292 0.05378 0.05521 0.05561 Eigenvalues --- 0.05853 0.06995 0.07821 0.09648 0.12785 Eigenvalues --- 0.15920 0.15947 0.15997 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16024 0.16212 0.17407 Eigenvalues --- 0.18479 0.18924 0.20171 0.21994 0.22126 Eigenvalues --- 0.22393 0.22927 0.23011 0.23551 0.23736 Eigenvalues --- 0.23826 0.23924 0.24594 0.24969 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25121 0.25217 Eigenvalues --- 0.25531 0.26656 0.28181 0.28501 0.29004 Eigenvalues --- 0.29646 0.31852 0.32153 0.33962 0.34324 Eigenvalues --- 0.34443 0.34513 0.34711 0.34835 0.35223 Eigenvalues --- 0.35283 0.35356 0.35385 0.35419 0.35456 Eigenvalues --- 0.35520 0.35683 0.35753 0.35808 0.35942 Eigenvalues --- 0.37749 0.38492 0.40544 0.41149 0.41856 Eigenvalues --- 0.42330 0.43075 0.44129 0.44765 0.44823 Eigenvalues --- 0.45970 0.46077 0.46138 0.46386 0.46463 Eigenvalues --- 0.47167 0.47517 0.47711 0.48906 0.50586 Eigenvalues --- 0.51311 0.51819 0.52646 0.54793 0.58365 Eigenvalues --- 0.61638 0.63541 1.25449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-2.93886138D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.74044 0.06292 0.08947 0.03673 0.07044 Iteration 1 RMS(Cart)= 0.00548828 RMS(Int)= 0.00000509 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31599 0.00002 0.00038 -0.00026 0.00011 3.31610 R2 3.26446 0.00008 -0.00005 0.00033 0.00028 3.26474 R3 2.57964 0.00009 -0.00004 0.00024 0.00020 2.57984 R4 2.55311 -0.00035 -0.00018 -0.00051 -0.00069 2.55242 R5 2.66816 -0.00027 -0.00013 -0.00039 -0.00052 2.66764 R6 1.84522 0.00034 -0.00031 0.00118 0.00086 1.84608 R7 2.57259 0.00017 0.00025 -0.00005 0.00020 2.57279 R8 2.55511 0.00007 -0.00001 0.00029 0.00027 2.55538 R9 2.74516 -0.00030 -0.00007 -0.00078 -0.00085 2.74431 R10 2.50358 -0.00002 -0.00006 0.00001 -0.00005 2.50352 R11 2.57711 -0.00007 0.00007 -0.00024 -0.00018 2.57693 R12 2.50210 -0.00008 0.00005 -0.00041 -0.00036 2.50174 R13 2.46634 -0.00004 -0.00012 0.00001 -0.00012 2.46622 R14 2.61958 -0.00002 0.00009 -0.00023 -0.00013 2.61945 R15 2.19942 -0.00014 0.00001 -0.00014 -0.00013 2.19929 R16 2.04327 0.00009 -0.00001 0.00026 0.00025 2.04353 R17 2.04178 0.00011 -0.00005 0.00042 0.00037 2.04215 R18 2.95420 0.00001 0.00011 -0.00012 0.00000 2.95419 R19 2.06112 0.00012 -0.00007 0.00048 0.00041 2.06153 R20 2.06010 0.00009 -0.00009 0.00048 0.00039 2.06049 R21 2.97965 0.00002 -0.00008 0.00001 -0.00007 2.97958 R22 2.89505 -0.00008 -0.00001 -0.00012 -0.00013 2.89492 R23 2.91579 -0.00001 -0.00008 0.00016 0.00008 2.91586 R24 2.85489 0.00005 0.00008 -0.00008 0.00000 2.85489 R25 2.06494 0.00011 -0.00005 0.00045 0.00041 2.06535 R26 2.06337 0.00007 -0.00010 0.00040 0.00031 2.06367 R27 2.06555 0.00012 -0.00012 0.00061 0.00049 2.06605 R28 2.06385 0.00014 -0.00004 0.00048 0.00044 2.06429 R29 2.59480 -0.00002 -0.00003 0.00004 0.00001 2.59482 R30 2.04018 0.00008 -0.00005 0.00030 0.00026 2.04044 R31 2.78541 -0.00003 -0.00003 -0.00005 -0.00008 2.78534 R32 2.70722 0.00004 -0.00010 0.00028 0.00018 2.70740 R33 2.65765 -0.00005 0.00006 -0.00022 -0.00016 2.65749 R34 2.65612 -0.00004 0.00011 -0.00027 -0.00017 2.65595 R35 2.62274 -0.00003 -0.00011 0.00015 0.00003 2.62277 R36 2.04957 0.00010 -0.00007 0.00041 0.00035 2.04991 R37 2.65665 -0.00001 0.00009 -0.00017 -0.00008 2.65656 R38 2.04895 0.00008 -0.00003 0.00031 0.00027 2.04922 R39 2.65457 -0.00002 0.00004 -0.00013 -0.00009 2.65449 R40 2.62504 -0.00002 -0.00011 0.00015 0.00004 2.62508 R41 2.04907 0.00008 -0.00002 0.00028 0.00026 2.04933 R42 2.04708 0.00006 -0.00006 0.00029 0.00023 2.04730 R43 2.64445 0.00003 0.00001 0.00007 0.00007 2.64453 R44 2.64428 -0.00009 -0.00008 -0.00008 -0.00015 2.64413 R45 2.62532 0.00008 0.00004 0.00012 0.00016 2.62549 R46 2.04406 0.00002 -0.00003 0.00012 0.00009 2.04415 R47 2.62476 0.00005 0.00009 0.00000 0.00009 2.62486 R48 2.63517 0.00003 -0.00010 0.00020 0.00010 2.63526 R49 2.04788 0.00006 -0.00003 0.00025 0.00022 2.04810 R50 2.62283 -0.00002 0.00000 -0.00003 -0.00003 2.62281 R51 2.04846 0.00007 -0.00006 0.00030 0.00025 2.04871 A1 1.55815 0.00004 0.00008 -0.00007 0.00001 1.55816 A2 1.86638 -0.00011 -0.00045 0.00052 0.00007 1.86645 A3 1.91008 -0.00020 -0.00026 -0.00027 -0.00053 1.90955 A4 2.10728 0.00013 -0.00021 0.00038 0.00016 2.10745 A5 2.26551 0.00007 0.00045 -0.00008 0.00037 2.26588 A6 1.78511 0.00027 0.00049 0.00020 0.00070 1.78581 A7 1.78526 0.00030 0.00045 0.00026 0.00071 1.78596 A8 1.96628 0.00004 0.00000 0.00010 0.00010 1.96638 A9 2.01344 -0.00032 -0.00058 -0.00021 -0.00079 2.01265 A10 2.12076 0.00017 0.00032 0.00018 0.00050 2.12126 A11 2.14897 0.00014 0.00026 0.00002 0.00028 2.14925 A12 1.93089 -0.00005 -0.00010 0.00001 -0.00009 1.93080 A13 2.14580 0.00001 -0.00012 0.00024 0.00011 2.14591 A14 2.20644 0.00004 0.00023 -0.00024 -0.00001 2.20644 A15 1.97756 -0.00019 -0.00035 -0.00018 -0.00053 1.97703 A16 1.89768 0.00004 0.00034 -0.00054 -0.00021 1.89747 A17 1.85371 0.00006 0.00022 0.00006 0.00028 1.85399 A18 1.92364 0.00002 -0.00026 0.00011 -0.00015 1.92349 A19 1.91162 0.00011 0.00034 0.00036 0.00070 1.91232 A20 1.89700 -0.00005 -0.00027 0.00020 -0.00006 1.89694 A21 1.91832 0.00009 0.00051 0.00030 0.00081 1.91913 A22 1.92384 -0.00007 -0.00043 0.00036 -0.00008 1.92377 A23 1.86777 0.00003 0.00006 -0.00001 0.00006 1.86783 A24 1.90761 0.00009 0.00014 -0.00004 0.00009 1.90770 A25 1.91741 -0.00014 -0.00046 -0.00016 -0.00062 1.91679 A26 1.92866 0.00000 0.00018 -0.00045 -0.00027 1.92840 A27 1.94909 -0.00008 -0.00025 -0.00004 -0.00029 1.94880 A28 1.93559 0.00013 -0.00005 0.00036 0.00031 1.93590 A29 1.88078 -0.00003 0.00022 -0.00032 -0.00010 1.88068 A30 1.91071 -0.00005 0.00023 -0.00047 -0.00024 1.91047 A31 1.89890 0.00002 -0.00007 -0.00005 -0.00012 1.89877 A32 1.88718 0.00001 -0.00007 0.00053 0.00046 1.88764 A33 1.92463 -0.00002 -0.00009 -0.00005 -0.00014 1.92449 A34 1.92578 0.00001 -0.00002 0.00020 0.00018 1.92596 A35 1.93168 0.00001 0.00004 -0.00002 0.00002 1.93170 A36 1.89662 0.00000 0.00008 -0.00011 -0.00003 1.89660 A37 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2.13908 -0.00008 -0.00010 -0.00020 -0.00031 2.13877 A75 2.06152 0.00003 0.00006 0.00011 0.00017 2.06169 A76 2.09987 -0.00005 -0.00007 -0.00028 -0.00035 2.09951 A77 2.12180 0.00002 0.00001 0.00017 0.00018 2.12198 A78 2.08042 0.00000 -0.00003 0.00004 0.00001 2.08044 A79 2.12144 0.00003 0.00005 0.00017 0.00022 2.12166 A80 2.08132 -0.00004 -0.00002 -0.00021 -0.00023 2.08109 A81 2.08165 -0.00005 -0.00010 0.00004 -0.00006 2.08159 A82 2.04984 0.00005 0.00005 0.00009 0.00014 2.04997 A83 2.15170 0.00000 0.00005 -0.00013 -0.00008 2.15162 A84 3.14059 -0.00003 -0.00002 -0.00122 -0.00125 3.13935 A85 3.14196 0.00009 0.00034 0.00317 0.00350 3.14546 D1 -0.00136 0.00010 0.00060 0.00269 0.00329 0.00193 D2 3.11295 0.00005 0.00029 0.00192 0.00221 3.11516 D3 0.00804 -0.00009 -0.00052 -0.00267 -0.00319 0.00486 D4 -3.11204 -0.00002 -0.00024 -0.00065 -0.00089 -3.11293 D5 1.23520 -0.00001 -0.00277 -0.00209 -0.00486 1.23034 D6 -0.86854 -0.00013 -0.00299 -0.00246 -0.00545 -0.87399 D7 -2.96659 -0.00011 -0.00300 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0.00135 0.00143 3.13507 D26 -0.00575 -0.00008 -0.00051 -0.00194 -0.00245 -0.00820 D27 -3.11948 -0.00004 -0.00018 -0.00118 -0.00135 -3.12084 D28 0.01229 0.00001 0.00010 -0.00019 -0.00008 0.01221 D29 3.14055 0.00001 0.00017 0.00020 0.00037 3.14092 D30 0.90446 0.00004 0.00214 0.00010 0.00224 0.90670 D31 3.01798 0.00007 0.00202 0.00070 0.00271 3.02069 D32 -1.14630 0.00004 0.00203 0.00002 0.00205 -1.14425 D33 3.03529 -0.00002 0.00214 -0.00065 0.00148 3.03677 D34 -1.13438 0.00001 0.00201 -0.00005 0.00196 -1.13241 D35 0.98453 -0.00002 0.00203 -0.00073 0.00130 0.98583 D36 -1.16164 0.00000 0.00186 -0.00011 0.00175 -1.15989 D37 0.95188 0.00003 0.00173 0.00049 0.00223 0.95411 D38 3.07078 0.00000 0.00175 -0.00018 0.00157 3.07235 D39 -1.05371 0.00002 -0.00025 0.00165 0.00141 -1.05231 D40 1.08257 -0.00001 -0.00017 0.00128 0.00111 1.08367 D41 -3.13822 0.00006 -0.00015 0.00194 0.00179 -3.13644 D42 3.11931 -0.00010 -0.00070 0.00109 0.00039 3.11970 D43 -1.02759 -0.00013 -0.00062 0.00071 0.00009 -1.02750 D44 1.03480 -0.00006 -0.00060 0.00137 0.00077 1.03557 D45 1.00724 0.00001 -0.00033 0.00159 0.00126 1.00850 D46 -3.13967 -0.00002 -0.00025 0.00122 0.00097 -3.13870 D47 -1.07727 0.00005 -0.00023 0.00188 0.00165 -1.07563 D48 -0.01460 -0.00003 0.00016 0.00017 0.00033 -0.01427 D49 -3.14119 -0.00002 0.00007 0.00079 0.00085 -3.14034 D50 2.06738 0.00002 0.00056 0.00044 0.00100 2.06838 D51 -1.05920 0.00002 0.00046 0.00105 0.00152 -1.05769 D52 -2.10957 0.00004 0.00054 0.00000 0.00054 -2.10903 D53 1.04703 0.00004 0.00045 0.00061 0.00106 1.04810 D54 1.00531 0.00004 0.00064 -0.00039 0.00025 1.00556 D55 3.10068 0.00004 0.00067 -0.00043 0.00024 3.10092 D56 -1.09219 0.00006 0.00063 -0.00008 0.00054 -1.09165 D57 -1.14516 -0.00003 0.00072 -0.00050 0.00022 -1.14494 D58 0.95021 -0.00003 0.00075 -0.00054 0.00021 0.95043 D59 3.04052 -0.00001 0.00070 -0.00018 0.00052 3.04104 D60 3.07908 -0.00002 0.00071 -0.00084 -0.00013 3.07896 D61 -1.10873 -0.00002 0.00075 -0.00088 -0.00014 -1.10887 D62 0.98158 -0.00001 0.00070 -0.00053 0.00017 0.98175 D63 2.36239 0.00002 0.00248 -0.00573 -0.00324 2.35915 D64 -0.80947 -0.00003 0.00212 -0.00656 -0.00444 -0.81391 D65 -1.76236 -0.00003 0.00229 -0.00586 -0.00357 -1.76593 D66 1.34897 -0.00008 0.00193 -0.00670 -0.00477 1.34420 D67 0.30389 -0.00003 0.00229 -0.00587 -0.00358 0.30030 D68 -2.86797 -0.00008 0.00193 -0.00671 -0.00478 -2.87275 D69 -0.01305 0.00006 0.00036 0.00221 0.00257 -0.01048 D70 -3.14024 0.00006 0.00028 0.00180 0.00209 -3.13815 D71 3.10481 -0.00001 0.00005 0.00000 0.00005 3.10486 D72 -0.02237 -0.00001 -0.00002 -0.00042 -0.00044 -0.02281 D73 2.87818 0.00000 0.00071 -0.00092 -0.00021 2.87797 D74 -0.26621 -0.00001 0.00067 -0.00107 -0.00040 -0.26660 D75 -0.27856 0.00000 0.00079 -0.00048 0.00030 -0.27826 D76 2.86024 0.00000 0.00075 -0.00064 0.00011 2.86035 D77 3.12836 -0.00001 -0.00002 -0.00037 -0.00038 3.12798 D78 -0.03204 -0.00001 0.00005 -0.00066 -0.00062 -0.03266 D79 -0.01048 0.00000 0.00002 -0.00021 -0.00020 -0.01068 D80 3.11230 -0.00001 0.00008 -0.00051 -0.00043 3.11187 D81 -3.13137 0.00001 0.00002 0.00036 0.00038 -3.13098 D82 0.00223 0.00001 -0.00010 0.00078 0.00068 0.00291 D83 0.00751 0.00000 -0.00002 0.00022 0.00020 0.00771 D84 3.14110 0.00001 -0.00014 0.00064 0.00050 -3.14158 D85 0.00609 0.00000 -0.00001 0.00005 0.00004 0.00612 D86 3.13836 0.00000 0.00003 -0.00007 -0.00003 3.13832 D87 -3.11693 0.00001 -0.00008 0.00035 0.00027 -3.11666 D88 0.01534 0.00000 -0.00003 0.00023 0.00020 0.01554 D89 3.14008 0.00000 0.00007 0.00008 0.00015 3.14023 D90 0.00142 0.00000 0.00000 0.00012 0.00012 0.00154 D91 0.00777 0.00000 0.00002 0.00020 0.00022 0.00798 D92 -3.13090 0.00000 -0.00004 0.00023 0.00019 -3.13071 D93 3.14018 0.00000 -0.00006 -0.00008 -0.00015 3.14003 D94 0.00146 0.00000 0.00002 -0.00028 -0.00026 0.00120 D95 -0.00435 0.00000 0.00000 -0.00012 -0.00012 -0.00446 D96 3.14011 0.00000 0.00008 -0.00031 -0.00023 3.13988 D97 -0.00019 0.00000 0.00001 -0.00005 -0.00004 -0.00023 D98 -3.13375 0.00000 0.00013 -0.00047 -0.00034 -3.13409 D99 3.13852 0.00000 -0.00008 0.00015 0.00007 3.13859 D100 0.00496 0.00000 0.00004 -0.00027 -0.00023 0.00473 D101 -3.12798 0.00000 -0.00003 0.00005 0.00002 -3.12796 D102 0.01120 -0.00001 0.00006 -0.00050 -0.00044 0.01076 D103 -0.00056 -0.00001 0.00006 -0.00053 -0.00047 -0.00103 D104 3.13863 -0.00002 0.00014 -0.00108 -0.00094 3.13769 D105 -0.01169 0.00000 0.00005 -0.00046 -0.00042 -0.01210 D106 3.12798 0.00000 -0.00009 -0.00003 -0.00012 3.12786 D107 -3.13879 0.00000 -0.00004 0.00013 0.00009 -3.13870 D108 0.00088 0.00001 -0.00018 0.00056 0.00038 0.00126 D109 -3.14127 0.00000 -0.00001 0.00021 0.00019 -3.14108 D110 -0.00015 0.00001 0.00009 0.00024 0.00033 0.00017 D111 0.00274 0.00001 -0.00010 0.00075 0.00066 0.00340 D112 -3.13932 0.00001 0.00001 0.00078 0.00079 -3.13853 D113 -3.14149 0.00000 -0.00002 0.00011 0.00009 -3.14140 D114 -0.00070 0.00000 0.00004 -0.00004 0.00000 -0.00070 D115 0.00058 0.00000 -0.00012 0.00008 -0.00004 0.00053 D116 3.14137 0.00000 -0.00006 -0.00007 -0.00013 3.14124 D117 -0.00026 0.00000 0.00001 -0.00007 -0.00006 -0.00033 D118 -3.14102 0.00000 0.00004 0.00000 0.00004 -3.14098 D119 -3.14105 0.00000 -0.00005 0.00008 0.00003 -3.14102 D120 0.00138 0.00000 -0.00002 0.00015 0.00013 0.00151 D121 3.13923 0.00000 0.00001 0.00016 0.00018 3.13941 D122 -0.00048 0.00000 0.00015 -0.00026 -0.00011 -0.00059 D123 -0.00318 0.00000 -0.00002 0.00010 0.00008 -0.00310 D124 3.14030 0.00000 0.00012 -0.00033 -0.00021 3.14009 Item Value Threshold Converged? Maximum Force 0.000353 0.000002 NO RMS Force 0.000075 0.000001 NO Maximum Displacement 0.025663 0.000006 NO RMS Displacement 0.005490 0.000004 NO Predicted change in Energy=-4.159834D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977332 7.968607 6.695039 2 9 0 -2.017969 10.812043 2.784522 3 9 0 2.363944 9.376226 -0.105668 4 8 0 1.105641 8.435581 4.443381 5 7 0 1.124544 11.227899 5.091405 6 7 0 2.129739 10.950496 5.966738 7 7 0 2.715541 12.665748 4.597629 8 7 0 -0.485536 7.370977 6.501481 9 7 0 3.755731 4.180254 12.021623 10 6 0 3.053201 11.837594 5.627044 11 6 0 1.497780 12.249199 4.287526 12 6 0 -0.101618 10.449798 5.098085 13 6 0 -0.045925 9.201049 4.159255 14 6 0 -1.344179 8.331644 4.370749 15 6 0 -1.360045 7.097350 3.444930 16 6 0 -1.465273 7.883977 5.808552 17 6 0 -2.189346 7.266648 8.062892 18 6 0 -0.867042 7.019937 7.787031 19 6 0 2.977128 4.665969 11.305853 20 6 0 0.122048 6.424360 8.703263 21 6 0 -0.120321 6.343991 10.086170 22 6 0 0.808642 5.767350 10.941043 23 6 0 2.014770 5.260497 10.426641 24 6 0 2.271873 5.343467 9.048172 25 6 0 1.333707 5.919466 8.200963 26 6 0 0.064929 9.652928 2.699695 27 6 0 1.179517 9.302229 1.929570 28 6 0 1.276214 9.731740 0.611822 29 6 0 0.298543 10.510655 0.006173 30 6 0 -0.817784 10.868916 0.761257 31 6 0 -0.911492 10.438549 2.077445 32 1 0 4.001004 11.893894 6.144632 33 1 0 0.859828 12.651389 3.513519 34 1 0 0.962597 8.019150 5.315426 35 1 0 -2.207529 8.959220 4.135634 36 1 0 -2.740240 7.059010 8.968028 37 1 0 -1.035152 6.750914 10.503567 38 1 0 0.612532 5.713488 12.006202 39 1 0 3.202334 4.954559 8.649366 40 1 0 1.531344 5.975966 7.137255 41 1 0 1.964138 8.698846 2.365927 42 1 0 0.411482 10.825822 -1.024632 43 1 0 -1.614284 11.474753 0.344259 44 1 0 -0.930065 11.099477 4.812275 45 1 0 -0.251193 10.125716 6.128373 46 1 0 -0.472221 6.484878 3.615858 47 1 0 -2.247514 6.488699 3.637949 48 1 0 -1.376055 7.402084 2.396040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.929264 0.000000 3 F 8.761292 5.442052 0.000000 4 O 4.686011 4.261024 4.812690 0.000000 5 N 5.479053 3.920464 5.654588 2.866589 0.000000 6 N 5.958545 5.229642 6.277522 3.113550 1.361462 7 N 7.672748 5.397193 5.750268 4.528784 2.200566 8 N 2.569762 5.291982 7.469603 2.810872 4.410955 9 N 9.383936 12.753049 13.266739 9.086283 10.228410 10 C 7.244101 5.903258 6.276734 4.094844 2.092451 11 C 6.644262 4.084719 5.320184 3.836893 1.352250 12 C 4.120231 3.025921 5.857524 2.437864 1.452226 13 C 4.067218 2.893813 4.901808 1.411655 2.519330 14 C 2.863794 3.020346 5.905898 2.453098 3.873272 15 C 3.733352 3.829875 5.627443 2.977813 5.093672 16 C 1.754807 4.245445 7.201923 2.962693 4.289903 17 C 1.727626 6.360847 9.586873 5.032315 5.958449 18 C 2.558466 6.381990 8.847941 4.132254 5.379569 19 C 8.223297 11.633499 12.360636 8.050215 9.225528 20 C 4.002977 7.672218 9.557033 4.812386 6.092989 21 C 4.722463 8.768045 10.919688 6.141563 7.095769 22 C 6.099810 9.998374 11.724878 7.030453 8.008474 23 C 6.795572 10.270571 11.313297 6.834258 8.054014 24 C 6.323192 9.356355 10.003220 5.667924 7.183239 25 C 5.005182 8.031742 9.055975 4.527943 6.155694 26 C 5.296703 2.385206 3.637595 2.367585 3.053457 27 C 6.462789 3.637912 2.355958 2.660034 3.702489 28 C 7.629339 4.091372 1.350681 4.048452 4.725268 29 C 7.869835 3.629916 2.359092 4.964489 5.201567 30 C 6.948755 2.353142 3.619817 4.814428 4.759379 31 C 5.629430 1.365192 4.077130 3.698426 3.721891 32 H 8.025460 6.977735 6.934326 4.820510 3.134782 33 H 6.839175 3.492327 5.107599 4.324131 2.141523 34 H 4.174797 4.805153 5.761396 0.976902 3.220634 35 H 2.850345 2.300954 6.249872 3.368382 4.142839 36 H 2.459687 7.269297 10.665558 6.095750 6.880727 37 H 4.445192 8.777378 11.445610 6.644317 7.348414 38 H 6.795670 10.860671 12.774211 8.052900 8.859193 39 H 7.147878 9.795819 9.844016 5.848414 7.505404 40 H 4.949176 7.411583 8.044559 3.672586 5.651000 41 H 6.610037 4.527472 2.593736 2.263215 3.811726 42 H 8.901745 4.517973 2.599602 6.007851 6.170578 43 H 7.381285 2.560670 4.520238 5.782505 5.486120 44 H 4.187893 2.319037 6.164921 3.372910 2.077456 45 H 3.522224 3.843681 6.801760 2.745315 2.045181 46 H 4.237734 4.669563 5.500317 2.641909 5.217581 47 H 3.473984 4.412746 6.604394 3.960141 5.995276 48 H 4.622384 3.491531 4.913590 3.379132 5.306114 6 7 8 9 10 6 N 0.000000 7 N 2.271500 0.000000 8 N 4.465262 6.473496 0.000000 9 N 9.227223 11.322601 7.657743 0.000000 10 C 1.324808 1.363652 5.765238 10.000952 0.000000 11 C 2.214894 1.323865 5.712459 11.402740 2.093576 12 C 2.446264 3.619015 3.405298 10.105528 3.486926 13 C 3.325819 4.452191 3.004737 10.073618 4.325546 14 C 4.633969 5.942832 2.490014 10.088557 5.762544 15 C 5.777961 6.996154 3.190947 10.403859 6.834345 16 C 4.727861 6.466132 1.305068 8.920689 6.006716 17 C 6.051370 8.075657 2.313408 7.780830 7.369613 18 C 5.267205 7.408263 1.386151 6.882267 6.575991 19 C 8.289722 10.443427 6.510691 1.163816 9.148053 20 C 5.657323 7.908057 2.472466 5.408436 6.881707 21 C 6.576654 8.839163 3.746742 4.842677 7.754658 22 C 7.304382 9.563632 4.894510 3.517366 8.374037 23 C 7.230494 9.450196 5.110043 2.596505 8.208086 24 C 6.399547 8.580208 4.266115 3.520839 7.381618 25 C 5.562076 7.772117 2.881800 4.846493 6.678769 26 C 4.076849 4.439030 4.468097 11.422369 4.719313 27 C 4.463007 4.559733 5.234931 11.606939 4.859020 28 C 5.557787 5.154292 6.585214 12.928671 5.722303 29 C 6.251006 5.618520 7.256816 14.014177 6.398679 30 C 5.982606 5.516407 6.730240 13.872673 6.292753 31 C 4.963645 4.946424 5.400327 12.642622 5.502342 32 H 2.103160 2.154390 6.380687 9.700485 1.081388 33 H 3.244071 2.149226 6.214553 12.350474 3.152798 34 H 3.221679 5.017860 1.980895 8.216556 4.364430 35 H 5.111753 6.179677 3.329416 10.981248 6.179371 36 H 6.918677 8.961107 3.356317 7.733648 8.219549 37 H 6.945203 9.161499 4.086961 5.644940 8.146743 38 H 8.136540 10.375139 5.852775 3.497249 9.173614 39 H 6.655690 8.724447 4.904373 3.503985 7.518833 40 H 5.145302 7.252945 2.533392 5.659463 6.241432 41 H 4.250081 4.613179 4.986677 10.810178 4.655393 42 H 7.200501 6.348530 8.329644 15.018400 7.228220 43 H 6.775310 6.185225 7.485081 14.778620 7.058675 44 H 3.273741 3.973628 4.117370 11.036622 4.132199 45 H 2.524921 4.194812 2.789751 9.280859 3.755113 46 H 5.677902 7.023450 3.018637 9.687298 6.717517 47 H 6.670175 7.981781 3.476032 10.566639 7.788758 48 H 6.134468 7.020990 4.201028 11.373973 7.052052 11 12 13 14 15 11 C 0.000000 12 C 2.540260 0.000000 13 C 3.419166 1.563291 0.000000 14 C 4.840547 2.561163 1.576724 0.000000 15 C 5.951359 3.944042 2.581224 1.543007 0.000000 16 C 5.490753 2.991280 2.543503 1.510744 2.493303 17 C 7.257692 4.825053 4.855362 3.934519 4.694888 18 C 6.721912 4.424958 4.311872 3.690423 4.370685 19 C 10.437949 9.025948 8.987750 8.955810 9.301440 20 C 7.437750 5.408465 5.327872 4.955626 5.504506 21 C 8.432913 6.460573 6.580018 6.173705 6.797833 22 C 9.314428 7.542815 7.649393 7.374212 7.916048 23 C 9.316543 7.733140 7.684695 7.575508 7.969172 24 C 8.423308 6.878318 6.644895 6.624449 6.903858 25 C 7.443617 5.675555 5.385868 5.259298 5.591383 26 C 3.363762 2.532788 1.531927 2.554172 3.019421 27 C 3.787595 3.605233 2.546260 3.642860 3.688791 28 C 4.460660 4.747692 3.822821 4.791268 4.681492 29 C 4.773959 5.107974 4.368274 5.147441 5.121192 30 C 4.438647 4.415498 3.863151 4.443340 4.660563 31 C 3.737312 3.127345 2.571876 3.144123 3.637970 32 H 3.137071 4.473497 5.250788 6.663878 7.683493 33 H 1.080660 2.877886 3.625219 4.924702 5.981629 34 H 4.385922 2.662300 1.936680 2.512226 3.121399 35 H 4.957454 2.753725 2.175218 1.092934 2.159134 36 H 8.173492 5.782407 5.913709 4.970268 5.693068 37 H 8.676754 6.616077 6.872556 6.340794 7.074598 38 H 10.152691 8.406231 8.612271 8.305637 8.893903 39 H 8.668502 7.329758 6.981759 7.098031 7.245206 40 H 6.890250 5.180730 4.664485 4.633725 4.821919 41 H 4.063870 3.846800 2.740180 3.885757 3.844376 42 H 5.605807 6.155675 5.451770 6.197855 6.084143 43 H 5.082722 5.092893 4.709955 5.115145 5.370331 44 H 2.737089 1.090915 2.193666 2.833255 4.251062 45 H 3.310107 1.090365 2.185079 2.739080 4.195404 46 H 6.128576 4.249110 2.802605 2.177318 1.092049 47 H 6.901633 4.735734 3.532081 2.179324 1.093304 48 H 5.944003 4.267763 2.848587 2.182790 1.092378 16 17 18 19 20 16 C 0.000000 17 C 2.446922 0.000000 18 C 2.240273 1.373118 0.000000 19 C 7.766004 6.631198 5.718471 0.000000 20 C 3.609629 2.542059 1.473938 4.244631 0.000000 21 C 4.741146 3.037402 2.510086 3.727945 1.406284 22 C 5.999438 4.418097 3.784796 2.459361 2.431200 23 C 6.349811 5.223652 4.285792 1.432693 2.811940 24 C 5.560179 4.957003 3.775423 2.460389 2.430851 25 C 4.173395 3.774370 2.495130 3.729937 1.405468 26 C 3.890462 6.288081 5.803637 10.364199 6.816872 27 C 4.904370 7.287692 6.611135 10.613246 7.435273 28 C 6.159219 8.579348 7.964361 11.954808 8.817158 29 C 6.608940 9.034594 8.607291 13.000690 9.610845 30 C 5.899515 8.256596 8.011152 12.808841 9.149471 31 C 4.555620 6.893434 6.654942 11.558874 7.815586 32 H 6.787678 7.963137 7.081723 8.940326 7.176956 33 H 5.779402 7.680474 7.277241 11.356512 8.139635 34 H 2.481127 4.248478 3.233394 7.154536 3.837619 35 H 2.122674 4.276504 4.346312 9.834872 5.719762 36 H 3.505482 1.079754 2.214757 6.624225 2.943734 37 H 4.848918 2.748644 2.734996 4.592281 2.164912 38 H 6.887609 5.080602 4.658041 2.679384 3.413989 39 H 6.199860 5.895754 4.644268 2.681590 3.413412 40 H 3.792845 4.045516 2.695245 4.602563 2.153962 41 H 4.927122 7.194305 6.342136 9.859641 6.980574 42 H 7.672618 10.100253 9.683222 14.020242 10.681226 43 H 6.540212 8.810002 8.706240 13.696611 9.919389 44 H 3.408586 5.181011 5.049336 9.940963 6.172799 45 H 2.569372 3.958923 3.574392 8.187624 4.524313 46 H 2.784158 4.830713 4.223844 8.622207 5.122353 47 H 2.696334 4.493185 4.404861 9.456003 5.592528 48 H 3.447523 5.726517 5.428436 10.286948 6.556014 21 22 23 24 25 21 C 0.000000 22 C 1.387910 0.000000 23 C 2.418366 1.405793 0.000000 24 C 2.793042 2.429749 1.404693 0.000000 25 C 2.418352 2.794078 2.419035 1.389134 0.000000 26 C 8.095888 9.141698 9.099507 7.984060 6.768492 27 C 8.773304 9.687082 9.446346 8.218244 7.127217 28 C 10.158268 11.073744 10.810557 9.561395 8.493044 29 C 10.915259 11.930236 11.793886 10.599604 9.450141 30 C 10.388233 11.502142 11.528112 10.428304 9.191038 31 C 9.029454 10.165743 10.251064 9.202429 7.934765 32 H 7.957542 8.410188 8.141418 7.370789 6.858335 33 H 9.162080 10.127227 10.185796 9.275343 8.216780 34 H 5.170964 6.061508 5.902691 4.775655 3.587857 35 H 6.826766 8.099316 8.431200 7.567810 6.189294 36 H 2.936914 4.260955 5.288886 5.298187 4.299301 37 H 1.084768 2.135031 3.395480 3.877563 3.406580 38 H 2.149681 1.084400 2.160205 3.411784 3.878449 39 H 3.877494 3.412063 2.159308 1.084460 2.150320 40 H 3.399932 3.877450 3.400832 2.144770 1.083387 41 H 8.336214 9.135724 8.763557 7.483694 6.493847 42 H 11.992479 12.997048 12.832577 11.618031 10.489730 43 H 11.111322 12.277494 12.387148 11.333710 10.063780 44 H 7.147329 8.307616 8.618982 7.831148 6.590932 45 H 5.475649 6.578784 6.876049 6.144997 4.949755 46 H 6.481405 7.470863 7.353298 6.192165 4.960267 47 H 6.791572 7.949567 8.109371 7.141914 5.828402 48 H 7.863493 8.970080 8.976338 7.861052 6.575568 26 27 28 29 30 26 C 0.000000 27 C 1.399424 0.000000 28 C 2.415085 1.389349 0.000000 29 C 2.836429 2.436363 1.389014 0.000000 30 C 2.452621 2.794401 2.387536 1.394522 0.000000 31 C 1.399211 2.384409 2.726478 2.399906 1.387929 32 H 5.690538 5.695987 6.535395 7.300839 7.297399 33 H 3.207015 3.718598 4.137339 4.147199 3.683278 34 H 3.212022 3.627308 5.015496 5.902265 5.659626 35 H 2.776187 4.056656 5.015028 5.073440 4.118828 36 H 7.340939 8.362799 9.648915 10.072879 9.249989 37 H 8.398350 9.215606 10.586518 11.229857 10.579120 38 H 10.120777 10.711631 12.100360 12.927184 12.452831 39 H 8.204668 8.255282 9.546387 10.677405 10.647217 40 H 5.946627 6.189329 7.533406 8.540231 8.373334 41 H 2.151434 1.081715 2.148718 3.409589 3.875985 42 H 3.919999 3.411528 2.150060 1.083810 2.168492 43 H 3.418608 3.877937 3.385951 2.168570 1.084130 44 H 2.746909 3.998802 4.937831 4.995478 4.059126 45 H 3.475528 4.511652 5.737641 6.158873 5.447871 46 H 3.341321 3.675496 4.756403 5.461757 5.242895 47 H 4.029895 4.751742 5.664928 5.987348 5.431922 48 H 2.689784 3.218554 3.955408 4.263679 3.873384 31 32 33 34 35 31 C 0.000000 32 H 6.541610 0.000000 33 H 3.177506 4.166959 0.000000 34 H 4.455358 4.993310 4.971425 0.000000 35 H 2.846800 7.155017 4.840229 3.510746 0.000000 36 H 7.889597 8.763106 8.601561 5.289080 5.219828 37 H 9.198559 8.415071 9.341698 5.702301 6.841174 38 H 11.100859 9.167178 10.969106 7.085556 8.968465 39 H 9.496729 7.420643 9.544918 5.052059 8.104178 40 H 7.175220 6.488944 7.625200 2.795915 5.647009 41 H 3.373282 5.351241 4.261346 3.188199 4.538994 42 H 3.394573 8.088498 4.912080 6.955391 6.080442 43 H 2.138123 8.084026 4.189262 6.579818 4.588504 44 H 2.813621 5.169305 2.701650 3.650170 2.582723 45 H 4.116294 4.605203 3.801428 2.563550 3.026380 46 H 4.265113 7.460690 6.309571 2.702077 3.066566 47 H 4.452128 8.633862 6.902883 3.932050 2.520468 48 H 3.088275 7.946135 5.814046 3.791157 2.478348 36 37 38 39 40 36 H 0.000000 37 H 2.315195 0.000000 38 H 4.720382 2.459476 0.000000 39 H 6.312245 4.961979 4.307133 0.000000 40 H 4.771912 4.303429 4.961829 2.474259 0.000000 41 H 8.270911 8.888834 10.182048 7.418519 5.510623 42 H 11.134428 12.312474 13.999250 11.655335 9.559896 43 H 9.753766 11.218805 13.196658 11.605496 9.288511 44 H 6.072264 7.163229 9.118172 8.340264 6.141208 45 H 4.864533 5.580879 7.400179 6.709927 4.627711 46 H 5.841169 6.915794 8.495269 6.417198 4.083320 47 H 5.383101 6.976768 8.877414 7.561001 5.175694 48 H 6.720843 8.140776 9.957964 8.127491 5.741595 41 42 43 44 45 41 H 0.000000 42 H 4.293094 0.000000 43 H 4.959627 2.529566 0.000000 44 H 4.485985 5.995342 4.535654 0.000000 45 H 4.593436 7.217671 6.093759 1.772341 0.000000 46 H 3.521339 6.415519 6.075074 4.789108 4.429141 47 H 4.923495 6.900765 6.009168 4.937002 4.838946 48 H 3.583209 5.159289 4.566529 4.439348 4.755396 46 47 48 46 H 0.000000 47 H 1.775435 0.000000 48 H 1.773736 1.770890 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): 0.2276123 0.0713029 0.0647431 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 3103.2453718331 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.003843 0.001797 -0.002621 Rot= 1.000000 -0.000077 -0.000019 0.000091 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 908. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2258 838. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 908. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2730 2663. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43426965 A.U. after 8 cycles NFock= 8 Conv=0.86D-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 0.000067210 0.000121780 0.000066532 2 9 -0.000022681 0.000011340 -0.000019047 3 9 -0.000092869 0.000031242 0.000062226 4 8 -0.000103080 -0.000052047 0.000055031 5 7 -0.000048198 -0.000081991 -0.000018172 6 7 0.000032720 0.000012123 -0.000044581 7 7 -0.000077553 -0.000062953 -0.000017930 8 7 0.000094059 0.000046258 -0.000011383 9 7 0.000059217 0.000053696 -0.000010322 10 6 0.000064431 0.000011936 0.000081099 11 6 0.000048410 0.000124316 -0.000039964 12 6 0.000029488 0.000097753 0.000043614 13 6 0.000079187 -0.000025847 0.000082765 14 6 -0.000048409 -0.000075162 -0.000002061 15 6 0.000024515 0.000001839 -0.000027504 16 6 -0.000055037 -0.000074801 -0.000069582 17 6 -0.000063986 -0.000124312 0.000042875 18 6 -0.000028324 0.000095576 -0.000015998 19 6 -0.000143457 -0.000094150 0.000000683 20 6 -0.000029980 0.000020169 0.000029539 21 6 -0.000001582 -0.000018830 0.000069622 22 6 -0.000067158 0.000039649 0.000021222 23 6 0.000085020 0.000030051 -0.000019515 24 6 -0.000009396 0.000024947 -0.000055479 25 6 0.000087509 -0.000044868 -0.000031299 26 6 0.000074409 0.000014108 0.000022901 27 6 -0.000041404 0.000004600 0.000025322 28 6 0.000144614 -0.000061136 -0.000090785 29 6 -0.000077105 0.000045915 0.000035117 30 6 0.000006438 0.000012394 -0.000038030 31 6 0.000015952 -0.000030844 -0.000038704 32 1 -0.000018960 -0.000004496 -0.000006984 33 1 0.000013754 -0.000027439 0.000018329 34 1 -0.000028950 0.000074516 -0.000124424 35 1 0.000015365 -0.000050039 0.000008997 36 1 0.000013876 -0.000020162 -0.000022260 37 1 0.000024891 -0.000014924 -0.000001200 38 1 -0.000009685 0.000007890 -0.000013537 39 1 -0.000006973 0.000003490 -0.000008698 40 1 -0.000003129 -0.000006516 0.000021717 41 1 -0.000003918 0.000001137 0.000003938 42 1 0.000003467 -0.000007771 0.000015194 43 1 0.000016262 -0.000012089 0.000011657 44 1 0.000003212 -0.000062020 0.000038823 45 1 -0.000027192 0.000019078 -0.000025732 46 1 -0.000033619 0.000024625 -0.000001111 47 1 0.000035723 0.000033495 -0.000012337 48 1 0.000002915 -0.000011523 0.000009436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144614 RMS 0.000050637 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 0.000138560 RMS 0.000031313 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= -3.32D-06 DEPred=-4.16D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 3.1873D-01 5.3913D-02 Trust test= 7.99D-01 RLast= 1.80D-02 DXMaxT set to 1.90D-01 ITU= 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00229 0.00253 0.00419 0.00709 0.00898 Eigenvalues --- 0.01026 0.01100 0.01197 0.01524 0.01539 Eigenvalues --- 0.01632 0.01669 0.01737 0.01772 0.01867 Eigenvalues --- 0.02010 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02117 0.02129 0.02129 0.02157 0.02160 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02290 0.02389 0.02400 Eigenvalues --- 0.02460 0.02853 0.02952 0.04290 0.04421 Eigenvalues --- 0.05082 0.05376 0.05499 0.05559 0.05647 Eigenvalues --- 0.05851 0.06937 0.07875 0.09664 0.12795 Eigenvalues --- 0.15765 0.15967 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16043 0.16504 0.17830 Eigenvalues --- 0.18519 0.19032 0.20314 0.21942 0.22095 Eigenvalues --- 0.22377 0.22693 0.22993 0.23409 0.23649 Eigenvalues --- 0.23788 0.24047 0.24541 0.24855 0.24995 Eigenvalues --- 0.24999 0.25000 0.25003 0.25130 0.25332 Eigenvalues --- 0.25604 0.26642 0.28222 0.28567 0.29024 Eigenvalues --- 0.29693 0.31445 0.32116 0.34229 0.34332 Eigenvalues --- 0.34503 0.34666 0.34804 0.34865 0.35208 Eigenvalues --- 0.35271 0.35350 0.35387 0.35440 0.35468 Eigenvalues --- 0.35548 0.35659 0.35801 0.35829 0.35953 Eigenvalues --- 0.37148 0.37771 0.40625 0.41131 0.41854 Eigenvalues --- 0.42360 0.42788 0.43703 0.44762 0.45108 Eigenvalues --- 0.45790 0.46078 0.46257 0.46421 0.46550 Eigenvalues --- 0.47218 0.47508 0.47897 0.49217 0.50503 Eigenvalues --- 0.51671 0.52292 0.53097 0.54524 0.58304 Eigenvalues --- 0.61473 0.63558 1.25403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22314839D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82669 0.19477 -0.01036 -0.02629 0.01518 Iteration 1 RMS(Cart)= 0.00182988 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31610 0.00002 -0.00002 0.00003 0.00001 3.31611 R2 3.26474 0.00000 -0.00005 0.00015 0.00010 3.26484 R3 2.57984 0.00001 -0.00003 0.00012 0.00009 2.57993 R4 2.55242 -0.00012 0.00011 -0.00047 -0.00036 2.55206 R5 2.66764 -0.00013 0.00009 -0.00048 -0.00039 2.66725 R6 1.84608 -0.00014 -0.00014 0.00028 0.00015 1.84622 R7 2.57279 0.00003 -0.00003 0.00009 0.00006 2.57285 R8 2.55538 0.00005 -0.00004 0.00022 0.00017 2.55556 R9 2.74431 0.00000 0.00014 -0.00041 -0.00028 2.74403 R10 2.50352 -0.00002 0.00001 -0.00004 -0.00003 2.50350 R11 2.57693 0.00002 0.00003 -0.00007 -0.00004 2.57689 R12 2.50174 -0.00005 0.00006 -0.00025 -0.00019 2.50155 R13 2.46622 0.00001 0.00001 0.00000 0.00001 2.46623 R14 2.61945 0.00002 0.00002 -0.00003 -0.00001 2.61944 R15 2.19929 0.00001 0.00002 -0.00006 -0.00004 2.19926 R16 2.04353 -0.00002 -0.00004 0.00008 0.00004 2.04356 R17 2.04215 -0.00003 -0.00006 0.00012 0.00006 2.04221 R18 2.95419 0.00003 0.00000 0.00010 0.00009 2.95429 R19 2.06153 -0.00005 -0.00007 0.00011 0.00004 2.06157 R20 2.06049 -0.00003 -0.00006 0.00014 0.00008 2.06057 R21 2.97958 0.00000 -0.00003 0.00012 0.00010 2.97967 R22 2.89492 0.00001 0.00003 -0.00006 -0.00003 2.89490 R23 2.91586 -0.00002 -0.00001 0.00000 -0.00001 2.91585 R24 2.85489 -0.00002 -0.00002 0.00003 0.00000 2.85490 R25 2.06535 -0.00004 -0.00006 0.00009 0.00003 2.06538 R26 2.06367 -0.00004 -0.00005 0.00007 0.00002 2.06370 R27 2.06605 -0.00005 -0.00008 0.00015 0.00007 2.06612 R28 2.06429 -0.00001 -0.00007 0.00019 0.00012 2.06442 R29 2.59482 -0.00001 0.00000 -0.00002 -0.00001 2.59480 R30 2.04044 -0.00002 -0.00004 0.00008 0.00004 2.04048 R31 2.78534 -0.00001 0.00001 -0.00004 -0.00003 2.78531 R32 2.70740 -0.00005 -0.00003 0.00002 -0.00001 2.70739 R33 2.65749 0.00003 0.00002 -0.00004 -0.00001 2.65748 R34 2.65595 0.00006 0.00002 0.00001 0.00003 2.65598 R35 2.62277 -0.00007 0.00000 -0.00008 -0.00009 2.62268 R36 2.04991 -0.00003 -0.00005 0.00012 0.00007 2.04998 R37 2.65656 0.00005 0.00001 0.00003 0.00004 2.65661 R38 2.04922 -0.00001 -0.00004 0.00011 0.00007 2.04929 R39 2.65449 0.00003 0.00001 0.00000 0.00001 2.65450 R40 2.62508 -0.00007 0.00000 -0.00008 -0.00008 2.62500 R41 2.04933 0.00000 -0.00004 0.00012 0.00008 2.04941 R42 2.04730 -0.00002 -0.00003 0.00007 0.00004 2.04734 R43 2.64453 -0.00003 -0.00001 -0.00002 -0.00003 2.64450 R44 2.64413 0.00003 0.00002 0.00000 0.00002 2.64415 R45 2.62549 0.00002 -0.00003 0.00010 0.00007 2.62556 R46 2.04415 0.00000 -0.00002 0.00005 0.00004 2.04418 R47 2.62486 0.00003 -0.00002 0.00008 0.00007 2.62492 R48 2.63526 -0.00006 -0.00001 -0.00003 -0.00005 2.63522 R49 2.04810 -0.00002 -0.00003 0.00008 0.00004 2.04815 R50 2.62281 -0.00001 0.00000 -0.00003 -0.00003 2.62278 R51 2.04871 -0.00002 -0.00004 0.00008 0.00004 2.04875 A1 1.55816 0.00003 -0.00002 0.00012 0.00011 1.55827 A2 1.86645 -0.00009 0.00000 -0.00036 -0.00036 1.86610 A3 1.90955 -0.00003 0.00008 -0.00026 -0.00018 1.90937 A4 2.10745 -0.00001 -0.00002 0.00008 0.00005 2.10750 A5 2.26588 0.00003 -0.00006 0.00019 0.00013 2.26601 A6 1.78581 0.00004 -0.00011 0.00035 0.00024 1.78605 A7 1.78596 0.00005 -0.00011 0.00039 0.00028 1.78624 A8 1.96638 -0.00003 -0.00003 0.00002 -0.00001 1.96637 A9 2.01265 -0.00004 0.00012 -0.00040 -0.00028 2.01237 A10 2.12126 0.00002 -0.00008 0.00023 0.00015 2.12141 A11 2.14925 0.00003 -0.00004 0.00017 0.00013 2.14938 A12 1.93080 -0.00002 0.00001 -0.00007 -0.00006 1.93074 A13 2.14591 0.00000 -0.00002 0.00003 0.00002 2.14593 A14 2.20644 0.00002 0.00000 0.00005 0.00004 2.20648 A15 1.97703 -0.00005 0.00008 -0.00030 -0.00022 1.97681 A16 1.89747 0.00004 0.00004 0.00013 0.00017 1.89764 A17 1.85399 0.00002 -0.00005 0.00021 0.00016 1.85415 A18 1.92349 0.00000 0.00003 -0.00008 -0.00004 1.92345 A19 1.91232 0.00001 -0.00012 0.00030 0.00018 1.91250 A20 1.89694 -0.00003 0.00001 -0.00026 -0.00024 1.89669 A21 1.91913 0.00002 -0.00016 0.00044 0.00029 1.91942 A22 1.92377 -0.00006 -0.00002 -0.00035 -0.00037 1.92340 A23 1.86783 -0.00001 0.00005 -0.00043 -0.00038 1.86745 A24 1.90770 0.00003 -0.00004 0.00039 0.00035 1.90805 A25 1.91679 -0.00001 0.00014 -0.00013 0.00001 1.91680 A26 1.92840 0.00002 0.00002 0.00006 0.00008 1.92848 A27 1.94880 -0.00003 0.00005 -0.00032 -0.00028 1.94852 A28 1.93590 -0.00008 -0.00012 -0.00002 -0.00014 1.93576 A29 1.88068 0.00005 0.00003 0.00017 0.00020 1.88088 A30 1.91047 0.00009 0.00004 0.00012 0.00015 1.91062 A31 1.89877 -0.00002 0.00004 -0.00013 -0.00008 1.89869 A32 1.88764 0.00000 -0.00003 0.00020 0.00017 1.88781 A33 1.92449 -0.00001 0.00003 -0.00011 -0.00008 1.92441 A34 1.92596 -0.00001 -0.00003 0.00007 0.00004 1.92600 A35 1.93170 0.00001 -0.00001 0.00009 0.00008 1.93178 A36 1.89660 0.00001 0.00000 -0.00001 0.00000 1.89659 A37 1.89511 0.00000 0.00003 -0.00009 -0.00006 1.89505 A38 1.88906 0.00000 -0.00002 0.00005 0.00003 1.88909 A39 1.97970 -0.00001 0.00003 -0.00010 -0.00007 1.97963 A40 2.13597 0.00007 0.00000 0.00029 0.00029 2.13626 A41 2.16714 -0.00006 -0.00002 -0.00015 -0.00017 2.16697 A42 1.93175 -0.00005 0.00003 -0.00022 -0.00019 1.93157 A43 2.10498 0.00003 -0.00006 0.00029 0.00024 2.10522 A44 2.24616 0.00001 0.00004 -0.00006 -0.00002 2.24614 A45 1.98872 0.00005 -0.00001 0.00016 0.00015 1.98887 A46 2.08765 -0.00003 0.00003 -0.00015 -0.00013 2.08752 A47 2.20674 -0.00003 -0.00001 -0.00002 -0.00004 2.20670 A48 2.11616 0.00001 -0.00004 0.00014 0.00010 2.11626 A49 2.09614 -0.00003 0.00002 -0.00015 -0.00013 2.09601 A50 2.07088 0.00002 0.00002 0.00000 0.00002 2.07091 A51 2.11074 -0.00001 -0.00001 0.00000 -0.00001 2.11074 A52 2.09705 0.00002 0.00003 -0.00005 -0.00002 2.09703 A53 2.07524 0.00000 -0.00002 0.00005 0.00002 2.07527 A54 2.09287 -0.00001 -0.00004 0.00008 0.00004 2.09291 A55 2.09972 -0.00001 -0.00002 0.00003 0.00001 2.09973 A56 2.09056 0.00002 0.00006 -0.00012 -0.00005 2.09051 A57 2.09598 -0.00003 -0.00004 0.00004 0.00000 2.09598 A58 2.09877 0.00000 -0.00004 0.00013 0.00009 2.09886 A59 2.08843 0.00003 0.00008 -0.00016 -0.00009 2.08834 A60 2.09368 -0.00002 -0.00006 0.00015 0.00009 2.09376 A61 2.09063 0.00002 0.00007 -0.00014 -0.00008 2.09055 A62 2.09887 0.00000 -0.00001 0.00000 -0.00001 2.09887 A63 2.10973 -0.00001 0.00001 -0.00007 -0.00006 2.10967 A64 2.08224 0.00001 0.00003 -0.00006 -0.00003 2.08220 A65 2.09120 0.00000 -0.00004 0.00013 0.00009 2.09129 A66 2.10369 -0.00004 -0.00004 -0.00007 -0.00010 2.10359 A67 2.13984 0.00006 0.00005 0.00006 0.00012 2.13996 A68 2.03955 -0.00002 -0.00002 0.00001 -0.00001 2.03954 A69 2.09430 0.00002 -0.00002 0.00010 0.00008 2.09438 A70 2.08921 -0.00001 0.00002 -0.00011 -0.00009 2.08912 A71 2.09967 0.00000 0.00000 0.00001 0.00001 2.09968 A72 2.06975 0.00001 -0.00005 0.00018 0.00013 2.06988 A73 2.07466 0.00001 0.00000 0.00003 0.00003 2.07469 A74 2.13877 -0.00002 0.00005 -0.00021 -0.00016 2.13862 A75 2.06169 0.00002 -0.00003 0.00013 0.00010 2.06179 A76 2.09951 -0.00001 0.00006 -0.00022 -0.00016 2.09935 A77 2.12198 0.00000 -0.00003 0.00009 0.00006 2.12204 A78 2.08044 0.00000 0.00000 -0.00001 -0.00001 2.08043 A79 2.12166 0.00000 -0.00003 0.00012 0.00008 2.12174 A80 2.08109 0.00000 0.00004 -0.00011 -0.00008 2.08101 A81 2.08159 0.00003 0.00000 0.00011 0.00011 2.08170 A82 2.04997 -0.00004 -0.00002 -0.00009 -0.00011 2.04987 A83 2.15162 0.00001 0.00001 -0.00002 -0.00001 2.15162 A84 3.13935 0.00007 0.00017 0.00277 0.00295 3.14229 A85 3.14546 -0.00013 -0.00063 -0.00391 -0.00454 3.14092 D1 0.00193 -0.00007 -0.00061 -0.00178 -0.00239 -0.00045 D2 3.11516 -0.00004 -0.00030 -0.00018 -0.00048 3.11468 D3 0.00486 0.00008 0.00057 0.00185 0.00242 0.00727 D4 -3.11293 0.00003 0.00017 0.00111 0.00127 -3.11166 D5 1.23034 0.00001 0.00074 -0.00153 -0.00079 1.22954 D6 -0.87399 0.00000 0.00089 -0.00208 -0.00118 -0.87518 D7 -2.97171 0.00001 0.00085 -0.00169 -0.00085 -2.97255 D8 0.00139 0.00001 0.00011 -0.00006 0.00005 0.00144 D9 3.11867 0.00001 0.00006 0.00039 0.00044 3.11912 D10 -0.00281 0.00000 -0.00004 0.00014 0.00010 -0.00271 D11 -3.13543 -0.00001 0.00014 -0.00069 -0.00055 -3.13598 D12 -3.11720 0.00000 0.00002 -0.00035 -0.00033 -3.11754 D13 0.03337 -0.00001 0.00020 -0.00118 -0.00098 0.03239 D14 -1.56450 0.00000 0.00028 -0.00039 -0.00011 -1.56461 D15 2.57416 0.00000 0.00015 -0.00018 -0.00003 2.57412 D16 0.53557 0.00000 0.00014 -0.00006 0.00008 0.53565 D17 1.54724 0.00000 0.00021 0.00015 0.00036 1.54760 D18 -0.59729 0.00001 0.00008 0.00036 0.00044 -0.59685 D19 -2.63588 0.00000 0.00008 0.00048 0.00056 -2.63532 D20 0.00043 -0.00002 -0.00015 -0.00004 -0.00019 0.00024 D21 3.13408 0.00000 0.00000 0.00001 0.00001 3.13409 D22 -0.00205 0.00002 0.00013 0.00013 0.00025 -0.00180 D23 -3.13556 0.00000 -0.00003 0.00007 0.00004 -3.13551 D24 0.00284 -0.00001 -0.00004 -0.00016 -0.00020 0.00263 D25 3.13507 0.00000 -0.00024 0.00071 0.00047 3.13554 D26 -0.00820 0.00005 0.00048 0.00120 0.00168 -0.00652 D27 -3.12084 0.00001 0.00016 -0.00044 -0.00028 -3.12111 D28 0.01221 0.00001 -0.00002 0.00027 0.00025 0.01246 D29 3.14092 -0.00001 -0.00009 -0.00065 -0.00074 3.14018 D30 0.90670 0.00001 -0.00040 0.00161 0.00121 0.90791 D31 3.02069 -0.00003 -0.00054 0.00171 0.00116 3.02186 D32 -1.14425 0.00001 -0.00045 0.00195 0.00149 -1.14276 D33 3.03677 0.00003 -0.00027 0.00151 0.00124 3.03801 D34 -1.13241 -0.00001 -0.00041 0.00160 0.00119 -1.13122 D35 0.98583 0.00003 -0.00032 0.00184 0.00152 0.98735 D36 -1.15989 0.00001 -0.00030 0.00133 0.00103 -1.15886 D37 0.95411 -0.00003 -0.00045 0.00143 0.00098 0.95509 D38 3.07235 0.00001 -0.00036 0.00167 0.00131 3.07366 D39 -1.05231 0.00000 -0.00048 0.00152 0.00103 -1.05127 D40 1.08367 0.00003 -0.00049 0.00143 0.00093 1.08461 D41 -3.13644 0.00001 -0.00058 0.00176 0.00118 -3.13526 D42 3.11970 -0.00001 -0.00026 0.00094 0.00068 3.12038 D43 -1.02750 0.00002 -0.00027 0.00085 0.00058 -1.02692 D44 1.03557 0.00000 -0.00035 0.00118 0.00082 1.03639 D45 1.00850 -0.00004 -0.00042 0.00081 0.00039 1.00889 D46 -3.13870 -0.00001 -0.00043 0.00072 0.00029 -3.13841 D47 -1.07563 -0.00002 -0.00052 0.00105 0.00053 -1.07509 D48 -0.01427 -0.00003 -0.00068 -0.00043 -0.00110 -0.01538 D49 -3.14034 -0.00004 -0.00084 -0.00066 -0.00150 3.14135 D50 2.06838 -0.00001 -0.00075 -0.00022 -0.00097 2.06740 D51 -1.05769 -0.00003 -0.00092 -0.00045 -0.00137 -1.05905 D52 -2.10903 0.00004 -0.00070 0.00022 -0.00048 -2.10950 D53 1.04810 0.00002 -0.00086 -0.00001 -0.00087 1.04722 D54 1.00556 -0.00003 -0.00007 0.00077 0.00071 1.00627 D55 3.10092 -0.00003 -0.00007 0.00074 0.00067 3.10160 D56 -1.09165 -0.00003 -0.00011 0.00090 0.00079 -1.09086 D57 -1.14494 0.00004 0.00003 0.00094 0.00097 -1.14397 D58 0.95043 0.00004 0.00003 0.00091 0.00094 0.95136 D59 3.04104 0.00004 -0.00002 0.00107 0.00105 3.04209 D60 3.07896 0.00000 0.00002 0.00071 0.00073 3.07969 D61 -1.10887 0.00000 0.00002 0.00067 0.00069 -1.10817 D62 0.98175 0.00000 -0.00003 0.00083 0.00081 0.98256 D63 2.35915 -0.00001 0.00050 -0.00341 -0.00292 2.35623 D64 -0.81391 0.00004 0.00084 -0.00164 -0.00080 -0.81471 D65 -1.76593 -0.00004 0.00050 -0.00376 -0.00326 -1.76919 D66 1.34420 0.00000 0.00084 -0.00198 -0.00114 1.34306 D67 0.30030 -0.00002 0.00055 -0.00373 -0.00318 0.29712 D68 -2.87275 0.00002 0.00089 -0.00195 -0.00106 -2.87381 D69 -0.01048 -0.00006 -0.00044 -0.00161 -0.00205 -0.01253 D70 -3.13815 -0.00004 -0.00037 -0.00062 -0.00098 -3.13914 D71 3.10486 -0.00002 0.00001 -0.00079 -0.00078 3.10407 D72 -0.02281 0.00001 0.00007 0.00021 0.00028 -0.02253 D73 2.87797 0.00001 0.00003 0.00027 0.00030 2.87827 D74 -0.26660 0.00001 0.00006 0.00005 0.00012 -0.26649 D75 -0.27826 -0.00001 -0.00004 -0.00078 -0.00082 -0.27908 D76 2.86035 -0.00002 -0.00001 -0.00099 -0.00100 2.85935 D77 3.12798 0.00000 0.00006 -0.00026 -0.00020 3.12778 D78 -0.03266 0.00000 0.00010 -0.00038 -0.00028 -0.03294 D79 -0.01068 0.00000 0.00003 -0.00005 -0.00002 -0.01070 D80 3.11187 0.00000 0.00006 -0.00017 -0.00010 3.11177 D81 -3.13098 0.00000 -0.00006 0.00028 0.00022 -3.13076 D82 0.00291 0.00000 -0.00010 0.00034 0.00024 0.00315 D83 0.00771 0.00000 -0.00003 0.00007 0.00005 0.00775 D84 -3.14158 0.00000 -0.00007 0.00013 0.00006 -3.14152 D85 0.00612 0.00000 -0.00001 -0.00010 -0.00011 0.00602 D86 3.13832 0.00000 0.00001 0.00001 0.00002 3.13834 D87 -3.11666 0.00000 -0.00004 0.00002 -0.00003 -3.11668 D88 0.01554 0.00000 -0.00003 0.00013 0.00010 0.01564 D89 3.14023 0.00001 -0.00002 0.00041 0.00039 3.14062 D90 0.00154 0.00000 -0.00002 0.00022 0.00021 0.00175 D91 0.00798 0.00001 -0.00003 0.00030 0.00026 0.00825 D92 -3.13071 0.00000 -0.00003 0.00011 0.00008 -3.13062 D93 3.14003 -0.00001 0.00002 -0.00038 -0.00036 3.13967 D94 0.00120 0.00000 0.00004 -0.00027 -0.00023 0.00097 D95 -0.00446 0.00000 0.00002 -0.00020 -0.00018 -0.00465 D96 3.13988 0.00000 0.00003 -0.00008 -0.00005 3.13983 D97 -0.00023 0.00000 0.00001 0.00005 0.00006 -0.00018 D98 -3.13409 0.00000 0.00005 -0.00001 0.00004 -3.13405 D99 3.13859 0.00000 -0.00001 -0.00007 -0.00008 3.13851 D100 0.00473 0.00000 0.00003 -0.00012 -0.00009 0.00464 D101 -3.12796 0.00000 -0.00003 -0.00020 -0.00023 -3.12819 D102 0.01076 -0.00001 0.00002 -0.00044 -0.00042 0.01034 D103 -0.00103 0.00001 0.00013 0.00002 0.00014 -0.00089 D104 3.13769 0.00001 0.00017 -0.00022 -0.00005 3.13764 D105 -0.01210 0.00000 0.00002 0.00007 0.00009 -0.01201 D106 3.12786 0.00000 0.00005 0.00008 0.00013 3.12800 D107 -3.13870 -0.00001 -0.00014 -0.00015 -0.00029 -3.13899 D108 0.00126 -0.00001 -0.00011 -0.00014 -0.00025 0.00102 D109 -3.14108 0.00000 -0.00005 0.00004 -0.00001 -3.14109 D110 0.00017 0.00000 -0.00008 0.00016 0.00008 0.00026 D111 0.00340 0.00000 -0.00010 0.00028 0.00018 0.00359 D112 -3.13853 0.00000 -0.00012 0.00040 0.00028 -3.13825 D113 -3.14140 0.00000 -0.00003 -0.00009 -0.00012 -3.14152 D114 -0.00070 0.00000 0.00001 0.00002 0.00003 -0.00067 D115 0.00053 -0.00001 -0.00001 -0.00021 -0.00022 0.00032 D116 3.14124 0.00000 0.00003 -0.00010 -0.00007 3.14117 D117 -0.00033 0.00000 0.00003 0.00008 0.00011 -0.00021 D118 -3.14098 0.00001 0.00004 0.00015 0.00019 -3.14079 D119 -3.14102 0.00000 -0.00001 -0.00003 -0.00004 -3.14106 D120 0.00151 0.00000 0.00000 0.00004 0.00004 0.00155 D121 3.13941 0.00000 0.00006 0.00010 0.00016 3.13956 D122 -0.00059 0.00000 0.00002 0.00009 0.00012 -0.00047 D123 -0.00310 0.00000 0.00006 0.00003 0.00008 -0.00302 D124 3.14009 0.00000 0.00002 0.00002 0.00005 3.14013 Item Value Threshold Converged? Maximum Force 0.000139 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.007414 0.000006 NO RMS Displacement 0.001831 0.000004 NO Predicted change in Energy=-1.207885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976574 7.972531 6.696742 2 9 0 -2.019001 10.810141 2.783436 3 9 0 2.365813 9.377433 -0.103810 4 8 0 1.105312 8.435577 4.443591 5 7 0 1.124018 11.228709 5.090510 6 7 0 2.130357 10.952096 5.964826 7 7 0 2.713532 12.667640 4.595345 8 7 0 -0.485818 7.371164 6.502015 9 7 0 3.757731 4.178591 12.018129 10 6 0 3.052894 11.839892 5.624498 11 6 0 1.495829 12.250427 4.286348 12 6 0 -0.101594 10.450029 5.098676 13 6 0 -0.045969 9.201225 4.159832 14 6 0 -1.344066 8.331429 4.371066 15 6 0 -1.358678 7.096872 3.445587 16 6 0 -1.465443 7.884299 5.809014 17 6 0 -2.189427 7.268108 8.063882 18 6 0 -0.867255 7.020967 7.787809 19 6 0 2.975632 4.662350 11.304881 20 6 0 0.121597 6.424522 8.703709 21 6 0 -0.120207 6.344423 10.086724 22 6 0 0.808485 5.766742 10.941116 23 6 0 2.013770 5.258389 10.426158 24 6 0 2.270303 5.341217 9.047569 25 6 0 1.332459 5.918284 8.200799 26 6 0 0.065242 9.653059 2.700300 27 6 0 1.180493 9.303045 1.930850 28 6 0 1.277597 9.732181 0.612968 29 6 0 0.299550 10.510197 0.006689 30 6 0 -0.817522 10.867646 0.761013 31 6 0 -0.911602 10.437535 2.077243 32 1 0 4.001167 11.896889 6.141192 33 1 0 0.857076 12.651950 3.512609 34 1 0 0.962330 8.019767 5.316029 35 1 0 -2.207661 8.958410 4.135175 36 1 0 -2.740280 7.060465 8.969070 37 1 0 -1.034378 6.752465 10.504563 38 1 0 0.612826 5.713072 12.006405 39 1 0 3.200155 4.951189 8.648324 40 1 0 1.529629 5.974644 7.136977 41 1 0 1.965444 8.700585 2.367933 42 1 0 0.412854 10.825144 -1.024167 43 1 0 -1.614413 11.472611 0.343442 44 1 0 -0.930830 11.099079 4.813643 45 1 0 -0.250095 10.126083 6.129206 46 1 0 -0.470949 6.484604 3.617820 47 1 0 -2.246307 6.488104 3.637718 48 1 0 -1.373388 7.401235 2.396504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927773 0.000000 3 F 8.761413 5.442007 0.000000 4 O 4.685391 4.260986 4.811944 0.000000 5 N 5.477000 3.921270 5.652454 2.867131 0.000000 6 N 5.957705 5.230542 6.274021 3.114120 1.361493 7 N 7.670542 5.397238 5.747036 4.529874 2.200515 8 N 2.569713 5.291979 7.469527 2.811010 4.411867 9 N 9.384135 12.752554 13.262985 9.084650 10.229003 10 C 7.242974 5.903909 6.272901 4.095971 2.092666 11 C 6.641746 4.084997 5.318313 3.838009 1.352342 12 C 4.117927 3.027617 5.856997 2.437986 1.452079 13 C 4.066208 2.894120 4.901672 1.411448 2.519072 14 C 2.864029 3.019954 5.906085 2.452664 3.873406 15 C 3.735555 3.829209 5.627701 2.976473 5.093293 16 C 1.754811 4.245127 7.202045 2.962612 4.290295 17 C 1.727681 6.360672 9.587004 5.032374 5.958709 18 C 2.558345 6.381858 8.847785 4.132304 5.380119 19 C 8.223199 11.634291 12.359697 8.050630 9.228432 20 C 4.002862 7.672382 9.556598 4.812550 6.094281 21 C 4.722451 8.768470 10.919085 6.141642 7.096936 22 C 6.099744 9.998915 11.724024 7.030549 8.010133 23 C 6.795487 10.271144 11.312413 6.834540 8.056397 24 C 6.322967 9.356635 10.002394 5.668234 7.185739 25 C 5.004985 8.031835 9.055388 4.528241 6.157756 26 C 5.296071 2.385335 3.637531 2.367081 3.052341 27 C 6.462600 3.637995 2.355920 2.659327 3.700652 28 C 7.629328 4.091515 1.350493 4.047782 4.723512 29 C 7.869533 3.629872 2.358985 4.963809 5.200119 30 C 6.948099 2.353095 3.619707 4.813900 4.758622 31 C 5.628510 1.365239 4.077041 3.698024 3.721489 32 H 8.024841 6.978393 6.929797 4.821670 3.135025 33 H 6.836120 3.492245 5.106587 4.325061 2.141645 34 H 4.174154 4.805055 5.760874 0.976980 3.220918 35 H 2.850406 2.300369 6.249899 3.368124 4.143309 36 H 2.459913 7.269276 10.665724 6.095857 6.881154 37 H 4.445243 8.777814 11.445057 6.644285 7.348973 38 H 6.795694 10.861390 12.773324 8.052995 8.860766 39 H 7.147667 9.796113 9.843151 5.848855 7.508372 40 H 4.948860 7.411351 8.044077 3.672950 5.653118 41 H 6.610007 4.527546 2.593826 2.262391 3.809440 42 H 8.901576 4.517962 2.599418 6.007154 6.169108 43 H 7.380412 2.560495 4.520178 5.782016 5.485723 44 H 4.184069 2.321495 6.165490 3.372989 2.077465 45 H 3.520451 3.845926 6.801025 2.745220 2.045204 46 H 4.239321 4.669361 5.501473 2.640604 5.217208 47 H 3.477706 4.411516 6.604462 3.959222 5.995251 48 H 4.624785 3.491014 4.913100 3.377038 5.305117 6 7 8 9 10 6 N 0.000000 7 N 2.271268 0.000000 8 N 4.467216 6.474865 0.000000 9 N 9.228824 11.324840 7.656876 0.000000 10 C 1.324794 1.363630 5.767325 10.003541 0.000000 11 C 2.214854 1.323762 5.713432 11.403998 2.093713 12 C 2.446200 3.618850 3.405348 10.104660 3.486976 13 C 3.325650 4.452027 3.004731 10.072131 4.325594 14 C 4.634608 5.942822 2.489908 10.087218 5.763130 15 C 5.777775 6.995591 3.190434 10.401080 6.834169 16 C 4.729211 6.466620 1.305075 8.920029 6.008005 17 C 6.052961 8.076180 2.313510 7.781380 7.371141 18 C 5.269034 7.409371 1.386145 6.882238 6.577957 19 C 8.294069 10.448504 6.510518 1.163797 9.153679 20 C 5.659993 7.910329 2.472355 5.408425 6.884786 21 C 6.579189 8.841289 3.746733 4.843506 7.757590 22 C 7.307442 9.566629 4.894386 3.518556 8.377765 23 C 7.234320 9.454367 5.109860 2.596484 8.212911 24 C 6.403503 8.584592 4.265763 3.519711 7.386653 25 C 5.565562 7.775633 2.881469 4.845666 6.683013 26 C 4.075455 4.437604 4.468081 11.420429 4.717969 27 C 4.460334 4.557438 5.234912 11.604110 4.856389 28 C 5.554978 5.151520 6.585203 12.925599 5.719227 29 C 6.248722 5.615838 7.256692 14.011528 6.395996 30 C 5.981370 5.514564 6.730120 13.870798 6.291173 31 C 4.963022 4.945281 5.400234 12.641133 5.501531 32 H 2.103251 2.154461 6.383213 9.704111 1.081408 33 H 3.244090 2.149184 6.215031 12.351335 3.152956 34 H 3.222387 5.018846 1.981005 8.215049 4.365658 35 H 5.112808 6.179667 3.329568 10.980598 6.180166 36 H 6.920504 8.961804 3.356411 7.734734 8.221310 37 H 6.947061 9.162694 4.087065 5.646239 8.148787 38 H 8.139469 10.377995 5.852743 3.499314 9.177178 39 H 6.660069 8.729665 4.904011 3.501911 7.524589 40 H 5.148771 7.256563 2.532878 5.658258 6.245724 41 H 4.246662 4.610696 4.986650 10.806803 4.652205 42 H 7.198052 6.345615 8.329525 15.015536 7.225252 43 H 6.774526 6.183679 7.484893 14.777042 7.057493 44 H 3.273789 3.973589 4.116550 11.035415 4.132354 45 H 2.525048 4.194678 2.790005 9.279802 3.755210 46 H 5.677474 7.023275 3.017415 9.683213 6.717390 47 H 6.670671 7.981461 3.476106 10.564734 7.789125 48 H 6.133333 7.019462 4.200465 11.370553 7.050787 11 12 13 14 15 11 C 0.000000 12 C 2.540289 0.000000 13 C 3.419179 1.563340 0.000000 14 C 4.840530 2.561566 1.576775 0.000000 15 C 5.950985 3.944189 2.581018 1.543002 0.000000 16 C 5.490967 2.991260 2.543423 1.510746 2.493437 17 C 7.257711 4.824532 4.855199 3.934740 4.695541 18 C 6.722474 4.424494 4.311642 3.690365 4.370600 19 C 10.441673 9.026823 8.987947 8.955430 9.299551 20 C 7.439272 5.408400 5.327755 4.955427 5.503736 21 C 8.434265 6.460416 6.579884 6.173716 6.797403 22 C 9.316467 7.542913 7.649286 7.374053 7.915099 23 C 9.319557 7.733691 7.684747 7.575143 7.967547 24 C 8.426519 6.878925 6.644904 6.623799 6.901740 25 C 7.446184 5.675949 5.385831 5.258699 5.589573 26 C 3.362804 2.532825 1.531912 2.554274 3.019453 27 C 3.786142 3.604780 2.546162 3.643088 3.689040 28 C 4.459026 4.747531 3.822824 4.791505 4.681723 29 C 4.772312 5.108117 4.368224 5.147454 5.121184 30 C 4.437529 4.416138 3.863188 4.443211 4.660314 31 C 3.736636 3.128150 2.571956 3.143935 3.637619 32 H 3.137220 4.473577 5.250876 6.664635 7.683384 33 H 1.080693 2.878040 3.625175 4.924315 5.981050 34 H 4.386725 2.661833 1.936312 2.511882 3.120475 35 H 4.957426 2.754774 2.175425 1.092952 2.159080 36 H 8.173629 5.782020 5.913622 4.970554 5.693769 37 H 8.677311 6.615564 6.872335 6.341043 7.074809 38 H 10.154604 8.406300 8.612197 8.305638 8.893218 39 H 8.672396 7.330675 6.981883 7.097247 7.242609 40 H 6.892945 5.181181 4.664411 4.632799 4.819551 41 H 4.062294 3.845797 2.739950 3.886087 3.844870 42 H 5.604091 6.155856 5.451740 6.197896 6.084163 43 H 5.081842 5.093775 4.709994 5.114868 5.369898 44 H 2.737210 1.090936 2.193694 2.833112 4.251152 45 H 3.310168 1.090407 2.185283 2.740185 4.196056 46 H 6.128610 4.248994 2.802572 2.177263 1.092061 47 H 6.901353 4.736142 3.532013 2.179377 1.093343 48 H 5.942944 4.267826 2.848040 2.182892 1.092442 16 17 18 19 20 16 C 0.000000 17 C 2.447094 0.000000 18 C 2.240268 1.373111 0.000000 19 C 7.765865 6.631130 5.718448 0.000000 20 C 3.609557 2.542016 1.473922 4.244628 0.000000 21 C 4.741274 3.037557 2.510140 3.727935 1.406277 22 C 5.999439 4.418150 3.784776 2.459377 2.431148 23 C 6.349673 5.223618 4.285776 1.432688 2.811943 24 C 5.559793 4.956787 3.775291 2.460449 2.430788 25 C 4.173021 3.774182 2.495037 3.729975 1.405484 26 C 3.890452 6.288047 5.803465 10.364187 6.816711 27 C 4.904485 7.287757 6.610985 10.612777 7.434970 28 C 6.159369 8.579512 7.964258 11.954226 8.816860 29 C 6.608897 9.034627 8.607089 13.000303 9.610544 30 C 5.899362 8.256554 8.010947 12.808859 9.149301 31 C 4.555422 6.893326 6.654733 11.559094 7.815486 32 H 6.789333 7.965286 7.084313 8.947288 7.180832 33 H 5.779106 7.679910 7.277268 11.359643 8.140596 34 H 2.481021 4.248442 3.233370 7.154857 3.837709 35 H 2.122814 4.276937 4.346505 9.835006 5.719924 36 H 3.505690 1.079778 2.214760 6.624094 2.943667 37 H 4.849231 2.748991 2.735101 4.592306 2.164925 38 H 6.887749 5.080773 4.658088 2.679367 3.413982 39 H 6.199404 5.895530 4.644167 2.681629 3.413400 40 H 3.792192 4.045191 2.695074 4.602658 2.153971 41 H 4.927306 7.194357 6.341952 9.858847 6.980135 42 H 7.672609 10.100346 9.683045 14.019746 10.680911 43 H 6.539928 8.809863 8.705974 13.696764 9.919224 44 H 3.407548 5.179233 5.047842 9.941233 6.171847 45 H 2.570056 3.958787 3.574017 8.188120 4.524132 46 H 2.783792 4.830581 4.222979 8.619191 5.120643 47 H 2.696968 4.494726 4.405562 9.454492 5.592430 48 H 3.447761 5.727374 5.428347 10.284681 6.555134 21 22 23 24 25 21 C 0.000000 22 C 1.387865 0.000000 23 C 2.418376 1.405816 0.000000 24 C 2.792991 2.429713 1.404699 0.000000 25 C 2.418377 2.794075 2.419065 1.389092 0.000000 26 C 8.095722 9.141494 9.099384 7.983865 6.768299 27 C 8.772887 9.686523 9.445839 8.217752 7.126848 28 C 10.157894 11.073184 10.809971 9.560780 8.492585 29 C 10.914988 11.929839 11.793447 10.599043 9.449656 30 C 10.388199 11.502070 11.528010 10.427995 9.190702 31 C 9.029488 10.165788 10.251134 9.202305 7.934568 32 H 7.961333 8.414938 8.147415 7.376974 6.863505 33 H 9.162913 10.128730 10.188222 9.277920 8.218721 34 H 5.170899 6.061468 5.902894 4.775962 3.588192 35 H 6.827249 8.099674 8.431317 7.567553 6.189032 36 H 2.937116 4.261035 5.288817 5.297916 4.299072 37 H 1.084803 2.135034 3.395529 3.877547 3.406627 38 H 2.149679 1.084437 2.160222 3.411776 3.878482 39 H 3.877485 3.412053 2.159299 1.084501 2.150311 40 H 3.399955 3.877466 3.400901 2.144805 1.083406 41 H 8.335536 9.134848 8.762765 7.483036 6.493396 42 H 11.992202 12.996613 12.832055 11.617376 10.489182 43 H 11.111369 12.277544 12.387149 11.333439 10.063432 44 H 7.146275 8.306922 8.618855 7.831114 6.590595 45 H 5.475378 6.578671 6.876288 6.145257 4.949903 46 H 6.479922 7.468798 7.350572 6.189020 4.957489 47 H 6.791952 7.949323 8.108229 7.140140 5.827003 48 H 7.863002 8.968977 8.974408 7.858551 6.573477 26 27 28 29 30 26 C 0.000000 27 C 1.399410 0.000000 28 C 2.415164 1.389388 0.000000 29 C 2.836393 2.436323 1.389050 0.000000 30 C 2.452616 2.794380 2.387619 1.394498 0.000000 31 C 1.399224 2.384399 2.726577 2.399867 1.387915 32 H 5.689113 5.693084 6.531849 7.297739 7.295575 33 H 3.206274 3.717758 4.136400 4.146012 3.682295 34 H 3.211612 3.626822 5.015031 5.901746 5.659192 35 H 2.776237 4.056773 5.015145 5.073316 4.118572 36 H 7.340979 8.362904 9.649137 10.073007 9.250071 37 H 8.398162 9.215187 10.586198 11.229660 10.579154 38 H 10.120620 10.711067 12.099817 12.926861 12.452886 39 H 8.204527 8.254826 9.545735 10.676794 10.646871 40 H 5.946366 6.189015 7.532948 8.539634 8.372783 41 H 2.151381 1.081734 2.148773 3.409600 3.875983 42 H 3.919983 3.411477 2.150014 1.083833 2.168524 43 H 3.418595 3.877935 3.386070 2.168617 1.084152 44 H 2.747608 3.999240 4.938748 4.996741 4.060813 45 H 3.475714 4.511116 5.737411 6.159129 5.448797 46 H 3.341923 3.676511 4.757447 5.462538 5.243330 47 H 4.029759 4.751868 5.664897 5.986902 5.431137 48 H 2.689361 3.218077 3.955001 4.263283 3.872960 31 32 33 34 35 31 C 0.000000 32 H 6.540695 0.000000 33 H 3.176811 4.167118 0.000000 34 H 4.454993 4.994747 4.971974 0.000000 35 H 2.846517 7.155997 4.839673 3.510599 0.000000 36 H 7.889609 8.765557 8.601083 5.289073 5.220385 37 H 9.198616 8.417886 9.341785 5.702086 6.841922 38 H 11.101022 9.171759 10.970518 7.085487 8.969037 39 H 9.496613 7.427657 9.548158 5.052546 8.103752 40 H 7.174811 6.494080 7.627240 2.796463 5.646327 41 H 3.373261 5.347710 4.260522 3.187635 4.539209 42 H 3.394579 8.084986 4.910895 6.954865 6.080345 43 H 2.138082 8.082614 4.188403 6.579389 4.588071 44 H 2.815296 5.169476 2.701982 3.649467 2.583230 45 H 4.117402 4.605336 3.801633 2.562772 3.028479 46 H 4.265350 7.460566 6.309585 2.700912 3.066518 47 H 4.451351 8.634423 6.902148 3.931676 2.520192 48 H 3.087765 7.944774 5.812974 3.789695 2.478665 36 37 38 39 40 36 H 0.000000 37 H 2.315752 0.000000 38 H 4.720614 2.459502 0.000000 39 H 6.311948 4.962004 4.307138 0.000000 40 H 4.771550 4.303460 4.961882 2.474326 0.000000 41 H 8.270963 8.888130 10.181107 7.417938 5.510397 42 H 11.134623 12.312303 13.998895 11.654591 9.559226 43 H 9.753772 11.218940 13.196879 11.605175 9.287883 44 H 6.070592 7.161728 9.117443 8.340646 6.140975 45 H 4.864551 5.580335 7.400052 6.710418 4.627900 46 H 5.841006 6.914943 8.493421 6.413606 4.080054 47 H 5.384693 6.977981 8.877513 7.558586 5.173601 48 H 6.721841 8.141036 9.957166 8.124363 5.738881 41 42 43 44 45 41 H 0.000000 42 H 4.293091 0.000000 43 H 4.959644 2.529699 0.000000 44 H 4.485830 5.996711 4.537567 0.000000 45 H 4.592149 7.217959 6.095045 1.772239 0.000000 46 H 3.522612 6.416341 6.075300 4.789035 4.429018 47 H 4.924051 6.900306 6.008067 4.937040 4.840172 48 H 3.582866 5.158953 4.566099 4.439873 4.756012 46 47 48 46 H 0.000000 47 H 1.775473 0.000000 48 H 1.773759 1.770991 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): 0.2276104 0.0712990 0.0647481 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 3103.2946007352 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.002649 0.000688 -0.000305 Rot= 1.000000 -0.000010 -0.000035 0.000059 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1403 615. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3694 3493. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43426984 A.U. after 7 cycles NFock= 7 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 -0.000010527 -0.000076083 -0.000010550 2 9 0.000029027 0.000005836 -0.000000924 3 9 0.000014478 -0.000005610 -0.000000459 4 8 -0.000013169 -0.000105850 0.000272179 5 7 0.000104445 0.000047715 0.000004305 6 7 -0.000003256 -0.000043369 0.000037215 7 7 0.000016244 0.000058788 -0.000040949 8 7 0.000064349 -0.000020462 -0.000023818 9 7 -0.000049441 -0.000091780 0.000083126 10 6 -0.000027043 -0.000027545 0.000016101 11 6 -0.000008464 0.000035685 -0.000047913 12 6 -0.000041226 0.000010998 0.000023297 13 6 -0.000004755 -0.000001664 -0.000011045 14 6 -0.000084768 -0.000024388 -0.000018774 15 6 0.000012882 -0.000032471 -0.000030427 16 6 -0.000015950 0.000110144 0.000007283 17 6 -0.000010606 0.000055559 0.000055472 18 6 -0.000032070 -0.000028704 -0.000036338 19 6 0.000109555 0.000171267 -0.000173829 20 6 -0.000023183 -0.000007469 0.000013644 21 6 -0.000044049 0.000033192 0.000057663 22 6 -0.000040703 -0.000004311 0.000054771 23 6 -0.000092859 -0.000051288 0.000061727 24 6 0.000075765 -0.000037320 -0.000053059 25 6 0.000068505 -0.000012717 -0.000024957 26 6 -0.000010392 0.000028106 -0.000012497 27 6 0.000003497 0.000011495 0.000002440 28 6 0.000001106 -0.000000338 0.000012418 29 6 -0.000044084 0.000026225 -0.000004514 30 6 -0.000009056 0.000021886 -0.000040308 31 6 -0.000004153 -0.000019752 -0.000015080 32 1 -0.000037451 -0.000008508 -0.000015730 33 1 0.000021202 -0.000023276 0.000048596 34 1 0.000027562 0.000067240 -0.000189742 35 1 0.000030452 -0.000052733 0.000031596 36 1 0.000020453 0.000015889 -0.000033446 37 1 0.000042182 -0.000021813 -0.000012532 38 1 -0.000011679 0.000006439 -0.000038015 39 1 -0.000031118 0.000009282 -0.000000968 40 1 -0.000000906 -0.000011999 0.000038904 41 1 -0.000016749 0.000001254 -0.000013855 42 1 -0.000007210 -0.000005739 0.000027142 43 1 0.000032090 -0.000018707 0.000010010 44 1 0.000011899 -0.000054266 0.000012727 45 1 -0.000012736 0.000009310 -0.000052614 46 1 -0.000046566 0.000026702 -0.000010844 47 1 0.000052831 0.000049659 -0.000013961 48 1 -0.000004354 -0.000014505 0.000056530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272179 RMS 0.000051279 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 0.000202056 RMS 0.000030093 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= -1.92D-07 DEPred=-1.21D-06 R= 1.59D-01 Trust test= 1.59D-01 RLast= 1.13D-02 DXMaxT set to 1.90D-01 ITU= 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00228 0.00248 0.00358 0.00693 0.00900 Eigenvalues --- 0.01021 0.01097 0.01152 0.01514 0.01535 Eigenvalues --- 0.01633 0.01662 0.01737 0.01857 0.01994 Eigenvalues --- 0.02021 0.02042 0.02085 0.02093 0.02114 Eigenvalues --- 0.02128 0.02129 0.02132 0.02149 0.02161 Eigenvalues --- 0.02167 0.02173 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02294 0.02380 0.02442 Eigenvalues --- 0.02497 0.02931 0.04230 0.04418 0.04597 Eigenvalues --- 0.05083 0.05404 0.05533 0.05561 0.05834 Eigenvalues --- 0.06227 0.07113 0.07861 0.09692 0.12793 Eigenvalues --- 0.15656 0.15972 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16019 0.16057 0.16487 0.17743 Eigenvalues --- 0.18555 0.19070 0.20302 0.22001 0.22155 Eigenvalues --- 0.22265 0.22517 0.22973 0.23221 0.23633 Eigenvalues --- 0.23834 0.24245 0.24515 0.24752 0.24994 Eigenvalues --- 0.24998 0.25003 0.25058 0.25130 0.25232 Eigenvalues --- 0.25812 0.26636 0.28245 0.28524 0.29036 Eigenvalues --- 0.29789 0.31789 0.31953 0.34186 0.34362 Eigenvalues --- 0.34505 0.34684 0.34803 0.34964 0.35125 Eigenvalues --- 0.35347 0.35366 0.35388 0.35441 0.35459 Eigenvalues --- 0.35550 0.35649 0.35799 0.35928 0.36474 Eigenvalues --- 0.36653 0.38035 0.40700 0.41138 0.41855 Eigenvalues --- 0.42345 0.42626 0.43965 0.44768 0.45092 Eigenvalues --- 0.45682 0.46081 0.46290 0.46415 0.46566 Eigenvalues --- 0.47254 0.47502 0.47809 0.49162 0.50606 Eigenvalues --- 0.51552 0.52181 0.53498 0.55269 0.58280 Eigenvalues --- 0.61351 0.63695 1.25525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-5.18461621D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51931 0.43317 0.05978 -0.00104 -0.01122 Iteration 1 RMS(Cart)= 0.00101325 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31611 0.00000 -0.00002 -0.00003 -0.00005 3.31606 R2 3.26484 -0.00002 -0.00006 0.00005 -0.00001 3.26483 R3 2.57993 -0.00002 -0.00005 0.00004 -0.00001 2.57992 R4 2.55206 0.00001 0.00020 -0.00022 -0.00002 2.55204 R5 2.66725 0.00005 0.00022 -0.00023 -0.00001 2.66724 R6 1.84622 -0.00020 -0.00009 -0.00008 -0.00017 1.84605 R7 2.57285 -0.00002 -0.00005 0.00001 -0.00003 2.57282 R8 2.55556 0.00002 -0.00009 0.00013 0.00004 2.55559 R9 2.74403 0.00008 0.00017 -0.00009 0.00008 2.74411 R10 2.50350 -0.00001 0.00002 -0.00002 0.00000 2.50349 R11 2.57689 0.00005 0.00002 0.00001 0.00004 2.57692 R12 2.50155 -0.00001 0.00010 -0.00013 -0.00002 2.50153 R13 2.46623 0.00003 0.00000 0.00005 0.00005 2.46628 R14 2.61944 0.00001 0.00001 0.00001 0.00001 2.61945 R15 2.19926 0.00006 0.00002 0.00000 0.00002 2.19928 R16 2.04356 -0.00004 -0.00003 -0.00003 -0.00006 2.04351 R17 2.04221 -0.00006 -0.00004 -0.00003 -0.00007 2.04214 R18 2.95429 -0.00001 -0.00005 0.00005 0.00000 2.95429 R19 2.06157 -0.00004 -0.00003 -0.00004 -0.00007 2.06150 R20 2.06057 -0.00005 -0.00005 -0.00002 -0.00007 2.06050 R21 2.97967 0.00001 -0.00005 0.00012 0.00006 2.97974 R22 2.89490 0.00005 0.00002 0.00005 0.00007 2.89496 R23 2.91585 -0.00002 0.00001 -0.00005 -0.00004 2.91581 R24 2.85490 -0.00004 -0.00001 -0.00005 -0.00006 2.85484 R25 2.06538 -0.00006 -0.00003 -0.00006 -0.00009 2.06529 R26 2.06370 -0.00005 -0.00002 -0.00006 -0.00008 2.06362 R27 2.06612 -0.00007 -0.00005 -0.00006 -0.00010 2.06601 R28 2.06442 -0.00006 -0.00007 0.00000 -0.00007 2.06434 R29 2.59480 0.00001 0.00001 -0.00001 0.00000 2.59480 R30 2.04048 -0.00004 -0.00003 -0.00003 -0.00005 2.04043 R31 2.78531 0.00001 0.00002 0.00000 0.00002 2.78532 R32 2.70739 -0.00005 0.00000 -0.00006 -0.00006 2.70733 R33 2.65748 0.00003 0.00001 0.00002 0.00003 2.65751 R34 2.65598 0.00006 -0.00001 0.00009 0.00007 2.65605 R35 2.62268 -0.00003 0.00005 -0.00009 -0.00005 2.62264 R36 2.04998 -0.00005 -0.00004 -0.00002 -0.00006 2.04992 R37 2.65661 0.00004 -0.00002 0.00007 0.00005 2.65666 R38 2.04929 -0.00004 -0.00004 0.00000 -0.00004 2.04925 R39 2.65450 0.00002 0.00000 0.00003 0.00003 2.65452 R40 2.62500 -0.00004 0.00004 -0.00010 -0.00005 2.62495 R41 2.04941 -0.00003 -0.00005 0.00001 -0.00003 2.04938 R42 2.04734 -0.00004 -0.00002 -0.00003 -0.00005 2.04729 R43 2.64450 -0.00001 0.00001 -0.00003 -0.00002 2.64448 R44 2.64415 0.00000 0.00000 0.00002 0.00002 2.64417 R45 2.62556 0.00000 -0.00004 0.00005 0.00000 2.62557 R46 2.04418 -0.00002 -0.00002 0.00000 -0.00002 2.04416 R47 2.62492 0.00002 -0.00004 0.00006 0.00002 2.62495 R48 2.63522 -0.00005 0.00002 -0.00008 -0.00006 2.63516 R49 2.04815 -0.00003 -0.00003 -0.00001 -0.00004 2.04811 R50 2.62278 0.00000 0.00001 -0.00002 0.00000 2.62277 R51 2.04875 -0.00004 -0.00003 -0.00002 -0.00005 2.04870 A1 1.55827 0.00000 -0.00006 0.00009 0.00003 1.55829 A2 1.86610 0.00001 0.00019 -0.00024 -0.00005 1.86605 A3 1.90937 0.00003 0.00012 -0.00007 0.00005 1.90942 A4 2.10750 -0.00004 -0.00003 0.00000 -0.00003 2.10747 A5 2.26601 0.00001 -0.00009 0.00007 -0.00002 2.26599 A6 1.78605 -0.00004 -0.00016 0.00009 -0.00008 1.78597 A7 1.78624 -0.00004 -0.00018 0.00012 -0.00006 1.78618 A8 1.96637 -0.00004 0.00000 -0.00006 -0.00007 1.96631 A9 2.01237 0.00005 0.00019 -0.00011 0.00008 2.01245 A10 2.12141 -0.00003 -0.00011 0.00004 -0.00007 2.12134 A11 2.14938 -0.00002 -0.00009 0.00007 -0.00001 2.14936 A12 1.93074 0.00000 0.00004 -0.00004 0.00000 1.93074 A13 2.14593 -0.00001 -0.00001 -0.00003 -0.00003 2.14589 A14 2.20648 0.00001 -0.00003 0.00007 0.00004 2.20652 A15 1.97681 0.00003 0.00014 -0.00008 0.00006 1.97688 A16 1.89764 0.00002 -0.00008 0.00024 0.00016 1.89780 A17 1.85415 0.00000 -0.00010 0.00014 0.00004 1.85419 A18 1.92345 -0.00002 0.00004 -0.00008 -0.00004 1.92340 A19 1.91250 -0.00002 -0.00013 0.00002 -0.00011 1.91239 A20 1.89669 0.00000 0.00013 -0.00025 -0.00012 1.89657 A21 1.91942 -0.00001 -0.00020 0.00012 -0.00008 1.91935 A22 1.92340 -0.00004 0.00018 -0.00037 -0.00019 1.92322 A23 1.86745 0.00004 0.00019 -0.00008 0.00011 1.86757 A24 1.90805 0.00002 -0.00019 0.00023 0.00004 1.90810 A25 1.91680 -0.00003 0.00005 -0.00001 0.00003 1.91683 A26 1.92848 0.00001 -0.00003 0.00010 0.00007 1.92855 A27 1.94852 0.00000 0.00015 -0.00021 -0.00006 1.94846 A28 1.93576 -0.00007 0.00003 -0.00030 -0.00027 1.93549 A29 1.88088 0.00004 -0.00009 0.00029 0.00020 1.88108 A30 1.91062 0.00005 -0.00007 0.00020 0.00012 1.91075 A31 1.89869 -0.00002 0.00006 -0.00005 0.00001 1.89870 A32 1.88781 0.00000 -0.00008 0.00009 0.00000 1.88781 A33 1.92441 0.00001 0.00005 -0.00002 0.00004 1.92444 A34 1.92600 -0.00001 -0.00003 -0.00002 -0.00005 1.92595 A35 1.93178 0.00000 -0.00004 0.00005 0.00001 1.93179 A36 1.89659 0.00000 0.00000 0.00001 0.00001 1.89660 A37 1.89505 0.00000 0.00004 -0.00002 0.00001 1.89506 A38 1.88909 0.00000 -0.00002 -0.00001 -0.00002 1.88907 A39 1.97963 0.00002 0.00005 -0.00003 0.00002 1.97965 A40 2.13626 0.00002 -0.00013 0.00028 0.00015 2.13642 A41 2.16697 -0.00004 0.00006 -0.00023 -0.00017 2.16680 A42 1.93157 0.00000 0.00010 -0.00014 -0.00004 1.93153 A43 2.10522 -0.00001 -0.00013 0.00015 0.00002 2.10523 A44 2.24614 0.00000 0.00002 0.00000 0.00002 2.24616 A45 1.98887 0.00002 -0.00008 0.00014 0.00006 1.98893 A46 2.08752 0.00001 0.00007 -0.00007 0.00000 2.08752 A47 2.20670 -0.00003 0.00002 -0.00008 -0.00006 2.20664 A48 2.11626 -0.00002 -0.00006 0.00002 -0.00003 2.11623 A49 2.09601 0.00001 0.00007 -0.00008 -0.00002 2.09600 A50 2.07091 0.00002 -0.00001 0.00006 0.00005 2.07096 A51 2.11074 -0.00001 0.00000 -0.00004 -0.00003 2.11070 A52 2.09703 0.00001 0.00001 0.00003 0.00004 2.09707 A53 2.07527 0.00000 -0.00001 0.00001 0.00000 2.07526 A54 2.09291 -0.00002 -0.00003 -0.00001 -0.00004 2.09287 A55 2.09973 -0.00001 -0.00001 -0.00003 -0.00004 2.09969 A56 2.09051 0.00003 0.00004 0.00004 0.00008 2.09059 A57 2.09598 0.00002 -0.00001 0.00002 0.00001 2.09599 A58 2.09886 -0.00006 -0.00005 -0.00006 -0.00011 2.09875 A59 2.08834 0.00005 0.00006 0.00004 0.00010 2.08844 A60 2.09376 -0.00004 -0.00005 -0.00002 -0.00007 2.09369 A61 2.09055 0.00003 0.00005 0.00003 0.00008 2.09063 A62 2.09887 0.00001 0.00000 -0.00001 0.00000 2.09886 A63 2.10967 0.00000 0.00003 -0.00003 0.00000 2.10967 A64 2.08220 0.00001 0.00002 0.00001 0.00003 2.08223 A65 2.09129 -0.00001 -0.00005 0.00003 -0.00003 2.09126 A66 2.10359 0.00003 0.00003 -0.00003 0.00000 2.10359 A67 2.13996 -0.00001 -0.00003 0.00007 0.00004 2.14000 A68 2.03954 -0.00002 0.00000 -0.00004 -0.00004 2.03950 A69 2.09438 0.00000 -0.00004 0.00006 0.00002 2.09440 A70 2.08912 0.00000 0.00005 -0.00006 -0.00001 2.08911 A71 2.09968 0.00000 0.00000 0.00000 0.00000 2.09967 A72 2.06988 -0.00001 -0.00007 0.00006 -0.00001 2.06987 A73 2.07469 0.00001 -0.00002 0.00004 0.00002 2.07471 A74 2.13862 0.00000 0.00009 -0.00010 -0.00001 2.13861 A75 2.06179 0.00000 -0.00006 0.00007 0.00001 2.06181 A76 2.09935 0.00000 0.00009 -0.00009 0.00000 2.09935 A77 2.12204 -0.00001 -0.00004 0.00002 -0.00001 2.12203 A78 2.08043 -0.00001 0.00001 -0.00003 -0.00002 2.08040 A79 2.12174 0.00000 -0.00005 0.00005 0.00000 2.12174 A80 2.08101 0.00001 0.00005 -0.00002 0.00003 2.08104 A81 2.08170 -0.00002 -0.00005 0.00004 -0.00001 2.08169 A82 2.04987 0.00000 0.00004 -0.00008 -0.00004 2.04983 A83 2.15162 0.00002 0.00000 0.00004 0.00004 2.15166 A84 3.14229 -0.00017 -0.00135 -0.00244 -0.00379 3.13850 A85 3.14092 0.00016 0.00198 0.00098 0.00296 3.14388 D1 -0.00045 0.00004 0.00095 -0.00071 0.00024 -0.00022 D2 3.11468 0.00003 0.00014 0.00023 0.00037 3.11505 D3 0.00727 -0.00004 -0.00098 0.00069 -0.00028 0.00699 D4 -3.11166 -0.00001 -0.00055 0.00050 -0.00005 -3.11171 D5 1.22954 0.00001 0.00064 0.00011 0.00075 1.23029 D6 -0.87518 0.00002 0.00088 -0.00002 0.00086 -0.87432 D7 -2.97255 0.00000 0.00070 0.00011 0.00081 -2.97175 D8 0.00144 0.00000 0.00001 0.00002 0.00003 0.00147 D9 3.11912 0.00000 -0.00017 0.00046 0.00029 3.11941 D10 -0.00271 0.00000 -0.00006 0.00007 0.00001 -0.00270 D11 -3.13598 0.00001 0.00030 -0.00026 0.00003 -3.13594 D12 -3.11754 0.00000 0.00013 -0.00042 -0.00029 -3.11782 D13 0.03239 0.00000 0.00049 -0.00076 -0.00026 0.03212 D14 -1.56461 0.00001 0.00016 0.00022 0.00039 -1.56423 D15 2.57412 0.00001 0.00008 0.00020 0.00028 2.57440 D16 0.53565 0.00000 0.00002 0.00030 0.00032 0.53597 D17 1.54760 0.00001 -0.00005 0.00076 0.00071 1.54831 D18 -0.59685 0.00001 -0.00013 0.00074 0.00061 -0.59624 D19 -2.63532 0.00000 -0.00019 0.00084 0.00064 -2.63468 D20 0.00024 0.00000 0.00005 -0.00010 -0.00006 0.00018 D21 3.13409 0.00000 0.00000 0.00003 0.00003 3.13412 D22 -0.00180 0.00000 -0.00008 0.00014 0.00006 -0.00174 D23 -3.13551 0.00000 -0.00003 0.00001 -0.00003 -3.13554 D24 0.00263 0.00000 0.00008 -0.00012 -0.00004 0.00259 D25 3.13554 -0.00001 -0.00029 0.00023 -0.00007 3.13547 D26 -0.00652 -0.00002 -0.00064 0.00052 -0.00013 -0.00665 D27 -3.12111 -0.00001 0.00018 -0.00045 -0.00027 -3.12138 D28 0.01246 -0.00001 -0.00014 0.00004 -0.00010 0.01236 D29 3.14018 0.00001 0.00032 -0.00028 0.00004 3.14022 D30 0.90791 0.00002 -0.00079 0.00068 -0.00011 0.90780 D31 3.02186 -0.00003 -0.00081 0.00045 -0.00036 3.02150 D32 -1.14276 -0.00002 -0.00094 0.00071 -0.00022 -1.14298 D33 3.03801 0.00004 -0.00077 0.00088 0.00011 3.03813 D34 -1.13122 0.00000 -0.00079 0.00065 -0.00014 -1.13136 D35 0.98735 0.00001 -0.00091 0.00091 0.00000 0.98735 D36 -1.15886 0.00001 -0.00067 0.00053 -0.00013 -1.15899 D37 0.95509 -0.00003 -0.00069 0.00030 -0.00038 0.95471 D38 3.07366 -0.00002 -0.00081 0.00056 -0.00025 3.07341 D39 -1.05127 -0.00003 -0.00063 0.00055 -0.00007 -1.05135 D40 1.08461 -0.00001 -0.00059 0.00044 -0.00015 1.08446 D41 -3.13526 -0.00003 -0.00073 0.00055 -0.00018 -3.13544 D42 3.12038 -0.00001 -0.00038 0.00048 0.00011 3.12049 D43 -1.02692 0.00001 -0.00034 0.00037 0.00003 -1.02689 D44 1.03639 -0.00001 -0.00048 0.00048 0.00000 1.03640 D45 1.00889 0.00001 -0.00029 0.00029 0.00000 1.00889 D46 -3.13841 0.00003 -0.00026 0.00018 -0.00008 -3.13849 D47 -1.07509 0.00001 -0.00040 0.00029 -0.00011 -1.07520 D48 -0.01538 0.00000 0.00050 -0.00021 0.00029 -0.01509 D49 3.14135 0.00000 0.00068 -0.00054 0.00013 3.14148 D50 2.06740 0.00000 0.00040 -0.00012 0.00029 2.06769 D51 -1.05905 0.00000 0.00058 -0.00045 0.00013 -1.05892 D52 -2.10950 0.00001 0.00019 0.00022 0.00041 -2.10910 D53 1.04722 0.00001 0.00036 -0.00011 0.00025 1.04747 D54 1.00627 -0.00003 -0.00039 0.00060 0.00021 1.00648 D55 3.10160 -0.00002 -0.00038 0.00059 0.00021 3.10181 D56 -1.09086 -0.00003 -0.00044 0.00060 0.00016 -1.09070 D57 -1.14397 0.00002 -0.00048 0.00099 0.00051 -1.14346 D58 0.95136 0.00003 -0.00047 0.00098 0.00051 0.95188 D59 3.04209 0.00002 -0.00053 0.00099 0.00046 3.04255 D60 3.07969 0.00001 -0.00037 0.00080 0.00043 3.08012 D61 -1.10817 0.00001 -0.00036 0.00079 0.00043 -1.10774 D62 0.98256 0.00000 -0.00042 0.00080 0.00038 0.98294 D63 2.35623 0.00001 0.00145 -0.00167 -0.00022 2.35601 D64 -0.81471 0.00000 0.00056 -0.00063 -0.00006 -0.81477 D65 -1.76919 0.00001 0.00162 -0.00201 -0.00039 -1.76958 D66 1.34306 -0.00001 0.00072 -0.00096 -0.00024 1.34282 D67 0.29712 0.00001 0.00159 -0.00190 -0.00031 0.29681 D68 -2.87381 0.00000 0.00070 -0.00086 -0.00016 -2.87397 D69 -0.01253 0.00004 0.00085 -0.00057 0.00028 -0.01226 D70 -3.13914 0.00002 0.00036 -0.00023 0.00013 -3.13901 D71 3.10407 0.00001 0.00038 -0.00035 0.00002 3.10410 D72 -0.02253 -0.00001 -0.00011 -0.00002 -0.00013 -0.02266 D73 2.87827 -0.00001 -0.00015 -0.00028 -0.00043 2.87784 D74 -0.26649 -0.00001 -0.00006 -0.00035 -0.00041 -0.26690 D75 -0.27908 0.00000 0.00036 -0.00063 -0.00027 -0.27935 D76 2.85935 0.00000 0.00046 -0.00071 -0.00025 2.85910 D77 3.12778 0.00000 0.00011 -0.00012 0.00000 3.12778 D78 -0.03294 0.00000 0.00016 -0.00014 0.00002 -0.03292 D79 -0.01070 0.00000 0.00002 -0.00004 -0.00003 -0.01072 D80 3.11177 0.00000 0.00006 -0.00006 0.00000 3.11177 D81 -3.13076 0.00000 -0.00012 0.00012 -0.00001 -3.13077 D82 0.00315 0.00000 -0.00013 0.00005 -0.00008 0.00307 D83 0.00775 0.00000 -0.00003 0.00004 0.00001 0.00777 D84 -3.14152 0.00000 -0.00004 -0.00002 -0.00006 -3.14159 D85 0.00602 0.00000 0.00005 0.00001 0.00006 0.00608 D86 3.13834 0.00000 -0.00001 0.00001 0.00000 3.13834 D87 -3.11668 0.00000 0.00000 0.00003 0.00004 -3.11665 D88 0.01564 0.00000 -0.00005 0.00003 -0.00002 0.01562 D89 3.14062 -0.00001 -0.00019 0.00007 -0.00012 3.14050 D90 0.00175 -0.00001 -0.00010 0.00002 -0.00008 0.00166 D91 0.00825 -0.00001 -0.00014 0.00007 -0.00006 0.00818 D92 -3.13062 0.00000 -0.00005 0.00002 -0.00003 -3.13065 D93 3.13967 0.00001 0.00018 -0.00007 0.00011 3.13978 D94 0.00097 0.00001 0.00012 -0.00001 0.00011 0.00108 D95 -0.00465 0.00001 0.00009 -0.00002 0.00007 -0.00457 D96 3.13983 0.00000 0.00003 0.00004 0.00007 3.13990 D97 -0.00018 0.00000 -0.00003 -0.00001 -0.00004 -0.00022 D98 -3.13405 0.00000 -0.00001 0.00005 0.00004 -3.13401 D99 3.13851 0.00000 0.00004 -0.00007 -0.00004 3.13848 D100 0.00464 0.00000 0.00005 -0.00001 0.00004 0.00468 D101 -3.12819 0.00000 0.00011 -0.00018 -0.00007 -3.12826 D102 0.01034 0.00001 0.00022 -0.00021 0.00001 0.01034 D103 -0.00089 0.00000 -0.00005 0.00014 0.00008 -0.00081 D104 3.13764 0.00000 0.00005 0.00010 0.00016 3.13780 D105 -0.01201 0.00001 -0.00003 0.00027 0.00024 -0.01177 D106 3.12800 0.00000 -0.00006 0.00010 0.00004 3.12804 D107 -3.13899 0.00001 0.00014 -0.00005 0.00009 -3.13890 D108 0.00102 0.00000 0.00011 -0.00022 -0.00011 0.00090 D109 -3.14109 0.00000 0.00000 -0.00001 -0.00001 -3.14110 D110 0.00026 0.00000 -0.00006 0.00004 -0.00001 0.00024 D111 0.00359 0.00000 -0.00011 0.00002 -0.00008 0.00350 D112 -3.13825 -0.00001 -0.00016 0.00008 -0.00009 -3.13834 D113 -3.14152 0.00000 0.00006 -0.00009 -0.00004 -3.14156 D114 -0.00067 0.00000 -0.00002 0.00001 -0.00001 -0.00068 D115 0.00032 0.00000 0.00011 -0.00015 -0.00004 0.00028 D116 3.14117 0.00000 0.00004 -0.00005 -0.00001 3.14116 D117 -0.00021 0.00000 -0.00005 0.00006 0.00001 -0.00020 D118 -3.14079 0.00000 -0.00010 0.00008 -0.00002 -3.14081 D119 -3.14106 0.00000 0.00002 -0.00004 -0.00002 -3.14108 D120 0.00155 0.00000 -0.00002 -0.00002 -0.00004 0.00150 D121 3.13956 -0.00001 -0.00008 -0.00004 -0.00013 3.13943 D122 -0.00047 0.00000 -0.00006 0.00013 0.00007 -0.00040 D123 -0.00302 -0.00001 -0.00004 -0.00006 -0.00010 -0.00312 D124 3.14013 0.00000 -0.00002 0.00011 0.00009 3.14023 Item Value Threshold Converged? Maximum Force 0.000202 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.004492 0.000006 NO RMS Displacement 0.001013 0.000004 NO Predicted change in Energy=-7.748074D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976633 7.972485 6.696837 2 9 0 -2.018738 10.810766 2.783090 3 9 0 2.365934 9.376673 -0.103586 4 8 0 1.104655 8.435265 4.443858 5 7 0 1.123639 11.228258 5.091158 6 7 0 2.129705 10.951047 5.965574 7 7 0 2.713270 12.667516 4.597297 8 7 0 -0.485926 7.371072 6.501451 9 7 0 3.755354 4.178216 12.020046 10 6 0 3.052289 11.839098 5.626049 11 6 0 1.495655 12.250507 4.287731 12 6 0 -0.102151 10.449772 5.098703 13 6 0 -0.046441 9.201051 4.159752 14 6 0 -1.344572 8.331183 4.370731 15 6 0 -1.358884 7.096689 3.445203 16 6 0 -1.465789 7.884136 5.808686 17 6 0 -2.189028 7.268604 8.063982 18 6 0 -0.867002 7.021199 7.787446 19 6 0 2.976841 4.663430 11.303854 20 6 0 0.122093 6.424918 8.703203 21 6 0 -0.119135 6.345645 10.086383 22 6 0 0.809752 5.768125 10.940629 23 6 0 2.014674 5.259182 10.425325 24 6 0 2.270650 5.341141 9.046565 25 6 0 1.332598 5.918045 8.199962 26 6 0 0.065125 9.652978 2.700239 27 6 0 1.180335 9.302625 1.930907 28 6 0 1.277745 9.731762 0.613046 29 6 0 0.300011 10.510115 0.006666 30 6 0 -0.817039 10.867864 0.760823 31 6 0 -0.911417 10.437715 2.077016 32 1 0 4.000397 11.895721 6.143024 33 1 0 0.857083 12.652499 3.514141 34 1 0 0.961009 8.018927 5.315832 35 1 0 -2.208249 8.957971 4.134856 36 1 0 -2.739562 7.061248 8.969396 37 1 0 -1.032959 6.754167 10.504424 38 1 0 0.614537 5.715096 12.006008 39 1 0 3.200164 4.950604 8.647080 40 1 0 1.529269 5.973721 7.136040 41 1 0 1.964994 8.699840 2.368042 42 1 0 0.413539 10.825055 -1.024146 43 1 0 -1.613652 11.473092 0.343172 44 1 0 -0.931249 11.098871 4.813529 45 1 0 -0.251147 10.125649 6.129069 46 1 0 -0.471295 6.484373 3.617714 47 1 0 -2.246587 6.488018 3.636987 48 1 0 -1.373224 7.401080 2.396163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928572 0.000000 3 F 8.761308 5.441954 0.000000 4 O 4.684762 4.261072 4.812102 0.000000 5 N 5.476358 3.921225 5.653055 2.867083 0.000000 6 N 5.956615 5.230436 6.274485 3.113761 1.361476 7 N 7.669836 5.397292 5.748790 4.530246 2.200520 8 N 2.569727 5.292184 7.468738 2.810008 4.411066 9 N 9.383639 12.753517 13.264120 9.085554 10.229296 10 C 7.241905 5.903828 6.274020 4.095965 2.092588 11 C 6.641282 4.085064 5.319771 3.838401 1.352362 12 C 4.117479 3.027488 5.857200 2.437916 1.452122 13 C 4.065981 2.894190 4.901678 1.411440 2.519161 14 C 2.864098 3.020503 5.905965 2.452528 3.873515 15 C 3.735941 3.829905 5.627300 2.976260 5.093324 16 C 1.754785 4.245603 7.201717 2.962039 4.289887 17 C 1.727673 6.361111 9.586491 5.031376 5.957374 18 C 2.558303 6.382076 8.846950 4.131174 5.378844 19 C 8.223035 11.633958 12.357894 8.049309 9.226533 20 C 4.002820 7.672455 9.555481 4.811335 6.092785 21 C 4.722385 8.768346 10.917791 6.140217 7.094834 22 C 6.099647 9.998702 11.722542 7.029128 8.007989 23 C 6.795350 10.270942 11.310839 6.833271 8.054635 24 C 6.322909 9.356643 10.000993 5.667280 7.184638 25 C 5.004956 8.031979 9.054215 4.527325 6.156841 26 C 5.296145 2.385335 3.637513 2.367204 3.052614 27 C 6.462488 3.637963 2.355905 2.659505 3.701144 28 C 7.629372 4.091472 1.350483 4.047961 4.724060 29 C 7.869839 3.629810 2.359001 4.963983 5.200592 30 C 6.948621 2.353062 3.619693 4.814062 4.758983 31 C 5.628963 1.365235 4.076992 3.698146 3.721755 32 H 8.023555 6.978271 6.930888 4.821539 3.134911 33 H 6.835895 3.492386 5.108386 4.325589 2.141611 34 H 4.173051 4.805002 5.760849 0.976888 3.221294 35 H 2.850499 2.301311 6.250028 3.368090 4.143693 36 H 2.459894 7.269722 10.665190 6.094786 6.879609 37 H 4.445209 8.777628 11.443771 6.642736 7.346554 38 H 6.795558 10.861041 12.771719 8.051438 8.858289 39 H 7.147590 9.796163 9.841756 5.848170 7.507694 40 H 4.948849 7.411716 8.043151 3.672512 5.652984 41 H 6.609628 4.527514 2.593801 2.262564 3.810004 42 H 8.901911 4.517878 2.599440 6.007313 6.169583 43 H 7.381127 2.560463 4.520141 5.782146 5.485990 44 H 4.183866 2.321276 6.165663 3.372885 2.077590 45 H 3.519481 3.845691 6.801181 2.745092 2.045249 46 H 4.239363 4.669995 5.501213 2.640476 5.217212 47 H 3.478404 4.412166 6.603906 3.958994 5.995241 48 H 4.625281 3.491756 4.912537 3.376756 5.305150 6 7 8 9 10 6 N 0.000000 7 N 2.271342 0.000000 8 N 4.465972 6.474022 0.000000 9 N 9.228792 11.324811 7.657524 0.000000 10 C 1.324792 1.363649 5.766155 10.003330 0.000000 11 C 2.214898 1.323750 5.712801 11.404245 2.093672 12 C 2.446206 3.618894 3.404905 10.105332 3.486949 13 C 3.325521 4.452396 3.004251 10.073069 4.325672 14 C 4.634416 5.943164 2.489790 10.088032 5.763131 15 C 5.777422 6.995990 3.190297 10.401963 6.834104 16 C 4.728438 6.466275 1.305101 8.920491 6.007337 17 C 6.051046 8.074569 2.313560 7.780528 7.369147 18 C 5.267179 7.407854 1.386151 6.882124 6.576065 19 C 8.291502 10.445705 6.510389 1.163806 9.150594 20 C 5.657823 7.908393 2.472369 5.408299 6.882461 21 C 6.576327 8.838474 3.746701 4.842362 7.754388 22 C 7.304528 9.563620 4.894336 3.517033 8.374392 23 C 7.231870 9.451844 5.109781 2.596457 8.210054 24 C 6.401829 8.582987 4.265787 3.521126 7.384737 25 C 5.564080 7.774369 2.881538 4.846626 6.681410 26 C 4.075523 4.438349 4.467658 11.421454 4.718329 27 C 4.460621 4.558730 5.234233 11.605215 4.857158 28 C 5.555363 5.153023 6.584581 12.926719 5.720146 29 C 6.249063 5.617125 7.256275 14.012624 6.396772 30 C 5.981610 5.515466 6.729933 13.871852 6.291694 31 C 4.963145 4.945926 5.400089 12.642148 5.501860 32 H 2.103185 2.154445 6.381850 9.703572 1.081378 33 H 3.244076 2.149159 6.214593 12.351674 3.152888 34 H 3.222630 5.019571 1.979653 8.216197 4.366164 35 H 5.112898 6.180284 3.329477 10.981204 6.180437 36 H 6.918326 8.959847 3.356429 7.733193 8.218963 37 H 6.943875 9.159480 4.087005 5.644518 8.145202 38 H 8.136200 10.374479 5.852642 3.496702 9.173326 39 H 6.658954 8.728604 4.904044 3.504528 7.523287 40 H 5.148232 7.256305 2.533042 5.659753 6.245183 41 H 4.247034 4.612152 4.985750 10.807943 4.653144 42 H 7.198423 6.346972 8.329085 15.016629 7.226090 43 H 6.774708 6.184374 7.484834 14.778052 7.057886 44 H 3.273911 3.973653 4.116294 11.036013 4.132396 45 H 2.525167 4.194661 2.789530 9.280496 3.755213 46 H 5.677044 7.023695 3.017017 9.684116 6.717301 47 H 6.670299 7.981765 3.476330 10.565707 7.788999 48 H 6.132983 7.019956 4.200190 11.371380 7.050768 11 12 13 14 15 11 C 0.000000 12 C 2.540336 0.000000 13 C 3.419593 1.563341 0.000000 14 C 4.840958 2.561634 1.576809 0.000000 15 C 5.951477 3.944186 2.580974 1.542979 0.000000 16 C 5.490778 2.990998 2.543186 1.510715 2.493502 17 C 7.256467 4.823667 4.854693 3.934753 4.695936 18 C 6.721296 4.423737 4.311060 3.690267 4.370666 19 C 10.439523 9.025843 8.987126 8.955178 9.299336 20 C 7.437778 5.407601 5.327125 4.955327 5.503738 21 C 8.432040 6.459187 6.579026 6.173551 6.797522 22 C 9.314118 7.541717 7.648421 7.373869 7.915142 23 C 9.317621 7.732792 7.684005 7.574948 7.967398 24 C 8.425346 6.878511 6.644453 6.623716 6.901501 25 C 7.445282 5.675638 5.385460 5.258658 5.589366 26 C 3.363585 2.532882 1.531948 2.554395 3.019502 27 C 3.787355 3.604948 2.546183 3.643021 3.688751 28 C 4.460367 4.747712 3.822859 4.791490 4.681511 29 C 4.773473 5.108250 4.368273 5.147569 5.121226 30 C 4.438393 4.416228 3.863264 4.443476 4.660607 31 C 3.737307 3.128201 2.572024 3.144237 3.637941 32 H 3.137151 4.473508 5.250858 6.664506 7.683153 33 H 1.080654 2.878016 3.625695 4.924916 5.981830 34 H 4.387380 2.662041 1.936206 2.511259 3.119564 35 H 4.958131 2.755017 2.175574 1.092903 2.159031 36 H 8.172114 5.781029 5.913064 4.970558 5.694228 37 H 8.674728 6.614055 6.871341 6.340841 7.075037 38 H 10.151836 8.404860 8.611185 8.305388 8.893288 39 H 8.671670 7.330560 6.981608 7.097189 7.242245 40 H 6.892897 5.181438 4.664419 4.632874 4.819207 41 H 4.063584 3.846018 2.739946 3.885859 3.844286 42 H 5.605259 6.155977 5.451768 6.197988 6.084183 43 H 5.082490 5.093809 4.710054 5.115196 5.370327 44 H 2.737259 1.090897 2.193634 2.833197 4.251194 45 H 3.310116 1.090372 2.185176 2.739970 4.195809 46 H 6.129120 4.248998 2.802614 2.177236 1.092019 47 H 6.901748 4.736107 3.531923 2.179282 1.093288 48 H 5.943521 4.267771 2.847894 2.182850 1.092404 16 17 18 19 20 16 C 0.000000 17 C 2.447103 0.000000 18 C 2.240245 1.373111 0.000000 19 C 7.765744 6.630981 5.718333 0.000000 20 C 3.609559 2.541986 1.473930 4.244504 0.000000 21 C 4.741215 3.037501 2.510137 3.727889 1.406293 22 C 5.999369 4.418056 3.784741 2.459381 2.431116 23 C 6.349595 5.223488 4.285693 1.432655 2.811851 24 C 5.559826 4.956745 3.775293 2.460356 2.430796 25 C 4.173091 3.774169 2.495067 3.729844 1.405523 26 C 3.890366 6.287781 5.803000 10.363199 6.816099 27 C 4.904208 7.287281 6.610261 10.611395 7.434048 28 C 6.159170 8.579168 7.963612 11.952753 8.815974 29 C 6.608877 9.034548 8.606684 12.999062 9.609904 30 C 5.899528 8.256704 8.010791 12.807968 9.148942 31 C 4.555596 6.893425 6.654590 11.558350 7.815179 32 H 6.788503 7.962993 7.082137 8.943593 7.178122 33 H 5.779096 7.678943 7.276342 11.357739 8.139370 34 H 2.480004 4.247122 3.232021 7.153974 3.836525 35 H 2.122752 4.276957 4.346429 9.834774 5.719847 36 H 3.505671 1.079749 2.214743 6.623934 2.943611 37 H 4.849137 2.748982 2.735108 4.592251 2.164936 38 H 6.887619 5.080643 4.658018 2.679459 3.413923 39 H 6.199452 5.895466 4.644155 2.681565 3.413396 40 H 3.792351 4.045186 2.695117 4.602500 2.154001 41 H 4.926832 7.193613 6.340976 9.857240 6.978955 42 H 7.672580 10.100286 9.682627 14.018407 10.680238 43 H 6.540208 8.810204 8.705979 13.696010 9.919022 44 H 3.407431 5.178648 5.047348 9.940442 6.171298 45 H 2.569509 3.957521 3.573108 8.187438 4.523370 46 H 2.783652 4.830624 4.222728 8.618714 5.120336 47 H 2.697234 4.495655 4.406115 9.454850 5.592958 48 H 3.447786 5.727763 5.428306 10.284200 6.554970 21 22 23 24 25 21 C 0.000000 22 C 1.387840 0.000000 23 C 2.418352 1.405843 0.000000 24 C 2.793085 2.429818 1.404714 0.000000 25 C 2.418461 2.794118 2.419001 1.389063 0.000000 26 C 8.094908 9.140601 9.098525 7.983241 6.767804 27 C 8.771781 9.685304 9.444612 8.216735 7.125982 28 C 10.156829 11.071965 10.808694 9.559690 8.491687 29 C 10.914174 11.928867 11.792406 10.598184 9.448992 30 C 10.387666 11.501402 11.527295 10.427465 9.190345 31 C 9.028992 10.165192 10.250535 9.201914 7.934323 32 H 7.957636 8.410984 8.144007 7.374625 6.861542 33 H 9.160992 10.126676 10.186541 9.276952 8.218023 34 H 5.169597 6.060307 5.901976 4.775360 3.587477 35 H 6.827102 8.099506 8.431140 7.567489 6.189010 36 H 2.937071 4.260934 5.288661 5.297825 4.299003 37 H 1.084769 2.134980 3.395483 3.877607 3.406686 38 H 2.149611 1.084414 2.160277 3.411870 3.878503 39 H 3.877561 3.412151 2.159344 1.084483 2.150269 40 H 3.400012 3.877482 3.400820 2.144740 1.083378 41 H 8.334183 9.133388 8.761302 7.481775 6.492272 42 H 11.991360 12.995591 12.830938 11.616428 10.488451 43 H 11.111006 12.277037 12.386575 11.333035 10.063205 44 H 7.145325 8.305979 8.618160 7.830850 6.590439 45 H 5.474138 6.577585 6.875628 6.145141 4.949826 46 H 6.479733 7.468546 7.350150 6.188511 4.956991 47 H 6.792719 7.950009 8.108632 7.140329 5.827193 48 H 7.862962 8.968826 8.974020 7.858055 6.573048 26 27 28 29 30 26 C 0.000000 27 C 1.399397 0.000000 28 C 2.415166 1.389390 0.000000 29 C 2.836405 2.436331 1.389062 0.000000 30 C 2.452651 2.794383 2.387611 1.394467 0.000000 31 C 1.399232 2.384367 2.726538 2.399823 1.387912 32 H 5.689379 5.693754 6.532703 7.298469 7.296045 33 H 3.207298 3.719244 4.138117 4.147592 3.683526 34 H 3.211551 3.626804 5.015010 5.901711 5.659153 35 H 2.776579 4.056930 5.015382 5.073704 4.119133 36 H 7.340686 8.362398 9.648782 10.072945 9.250248 37 H 8.397274 9.214039 10.585121 11.228842 10.578605 38 H 10.119591 10.709723 12.098473 12.925763 12.452093 39 H 8.204006 8.253894 9.544677 10.675945 10.646358 40 H 5.946174 6.188439 7.532303 8.539200 8.372646 41 H 2.151355 1.081723 2.148764 3.409599 3.875976 42 H 3.919974 3.411467 2.150009 1.083812 2.168472 43 H 3.418607 3.877912 3.386037 2.168564 1.084124 44 H 2.747611 3.999350 4.938897 4.996856 4.060891 45 H 3.475676 4.511217 5.737523 6.159173 5.448778 46 H 3.342090 3.676377 4.757385 5.462709 5.243698 47 H 4.029700 4.751475 5.664540 5.986791 5.431297 48 H 2.689304 3.217608 3.954646 4.263275 3.873277 31 32 33 34 35 31 C 0.000000 32 H 6.540957 0.000000 33 H 3.177764 4.167033 0.000000 34 H 4.454934 4.995164 4.972613 0.000000 35 H 2.847124 7.156144 4.840566 3.510086 0.000000 36 H 7.889711 8.762850 8.599869 5.287712 5.220405 37 H 9.198070 8.413801 9.339520 5.700615 6.841744 38 H 11.100295 9.167265 10.968054 7.084217 8.968802 39 H 9.496274 7.425989 9.547579 5.052290 8.103708 40 H 7.174811 6.493276 7.627323 2.796237 5.646406 41 H 3.373224 5.348552 4.261985 3.187647 4.539186 42 H 3.394518 8.085803 4.912466 6.954812 6.080713 43 H 2.138074 8.082973 4.189341 6.579323 4.588708 44 H 2.815319 5.169493 2.701907 3.649521 2.583559 45 H 4.117338 4.605320 3.801447 2.562997 3.028301 46 H 4.265720 7.460289 6.310396 2.699992 3.066453 47 H 4.451550 8.634135 6.902803 3.930760 2.519924 48 H 3.088086 7.944594 5.813910 3.788780 2.478756 36 37 38 39 40 36 H 0.000000 37 H 2.315838 0.000000 38 H 4.720500 2.459404 0.000000 39 H 6.311819 4.962046 4.307240 0.000000 40 H 4.771459 4.303501 4.961875 2.474247 0.000000 41 H 8.270169 8.886736 10.179529 7.416787 5.509572 42 H 11.134594 12.311475 13.997750 11.653629 9.558710 43 H 9.754167 11.218579 13.196253 11.604765 9.287847 44 H 6.069895 7.160522 9.116262 8.340615 6.141284 45 H 4.863149 5.578696 7.398702 6.710664 4.628431 46 H 5.841089 6.914842 8.493191 6.413001 4.079417 47 H 5.385741 6.978927 8.878286 7.558556 5.173486 48 H 6.722333 8.141142 9.957051 8.123711 5.738315 41 42 43 44 45 41 H 0.000000 42 H 4.293075 0.000000 43 H 4.959610 2.529628 0.000000 44 H 4.485975 5.996823 4.537600 0.000000 45 H 4.592334 7.217996 6.094968 1.772102 0.000000 46 H 3.522141 6.416488 6.075766 4.789063 4.428799 47 H 4.923392 6.900169 6.008394 4.937037 4.839898 48 H 3.582076 5.158938 4.566603 4.439895 4.755726 46 47 48 46 H 0.000000 47 H 1.775401 0.000000 48 H 1.773701 1.770901 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): 0.2276134 0.0713053 0.0647580 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 3103.3543245205 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000560 -0.000019 0.000066 Rot= 1.000000 0.000000 0.000015 -0.000009 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 1.15D-14 for 3693. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 3155 1662. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2828 2706. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427036 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000009624 -0.000051862 -0.000013897 2 9 0.000020505 -0.000008884 0.000007222 3 9 0.000020177 -0.000006331 -0.000007442 4 8 0.000013435 -0.000054022 0.000135846 5 7 0.000040695 0.000033631 -0.000016481 6 7 -0.000003146 -0.000008173 0.000022210 7 7 0.000016316 0.000041113 -0.000016915 8 7 0.000013112 -0.000029675 0.000006213 9 7 0.000070875 -0.000014774 -0.000027171 10 6 -0.000001738 -0.000029032 0.000013058 11 6 -0.000012747 0.000004994 -0.000022273 12 6 -0.000028837 -0.000006241 0.000014371 13 6 0.000005785 0.000007237 -0.000020126 14 6 -0.000052791 -0.000015034 -0.000020628 15 6 0.000006660 -0.000018041 -0.000016519 16 6 -0.000017885 0.000076055 0.000011311 17 6 0.000001909 0.000038929 0.000018650 18 6 -0.000009345 -0.000021937 -0.000012918 19 6 -0.000136526 0.000024468 0.000069774 20 6 -0.000005238 -0.000007068 0.000000891 21 6 -0.000023212 0.000014834 0.000014705 22 6 -0.000000546 -0.000008920 0.000059703 23 6 0.000046330 -0.000002696 -0.000063570 24 6 0.000030005 -0.000008772 -0.000020255 25 6 0.000021463 -0.000006289 -0.000021099 26 6 -0.000024404 0.000018967 -0.000004889 27 6 0.000006781 0.000008323 -0.000004634 28 6 -0.000009814 0.000005684 0.000018424 29 6 -0.000020531 0.000008613 -0.000006694 30 6 -0.000003934 0.000012050 -0.000022256 31 6 -0.000002391 -0.000004081 0.000007186 32 1 -0.000016600 -0.000003457 -0.000007394 33 1 0.000005309 -0.000012883 0.000026408 34 1 0.000030622 0.000030239 -0.000089758 35 1 0.000012028 -0.000020021 0.000015364 36 1 0.000010784 0.000009144 -0.000017939 37 1 0.000022057 -0.000012967 -0.000006445 38 1 -0.000001972 0.000002920 -0.000021659 39 1 -0.000018370 0.000007918 0.000000712 40 1 -0.000003821 -0.000005543 0.000018027 41 1 -0.000008293 -0.000000401 -0.000008337 42 1 -0.000003519 -0.000001923 0.000013018 43 1 0.000016995 -0.000008992 0.000005372 44 1 0.000009823 -0.000021380 -0.000000215 45 1 -0.000002763 0.000009330 -0.000028057 46 1 -0.000024457 0.000013783 -0.000007924 47 1 0.000024289 0.000025604 -0.000006735 48 1 -0.000003453 -0.000004442 0.000033765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136526 RMS 0.000028230 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 0.000145709 RMS 0.000016888 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= -5.19D-07 DEPred=-7.75D-07 R= 6.69D-01 Trust test= 6.69D-01 RLast= 5.61D-03 DXMaxT set to 1.90D-01 ITU= 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00222 0.00250 0.00332 0.00735 0.00896 Eigenvalues --- 0.01006 0.01092 0.01179 0.01487 0.01541 Eigenvalues --- 0.01638 0.01737 0.01837 0.01862 0.02010 Eigenvalues --- 0.02021 0.02085 0.02092 0.02112 0.02127 Eigenvalues --- 0.02129 0.02130 0.02134 0.02161 0.02163 Eigenvalues --- 0.02168 0.02188 0.02194 0.02206 0.02218 Eigenvalues --- 0.02225 0.02289 0.02369 0.02437 0.02477 Eigenvalues --- 0.02792 0.03306 0.04299 0.04423 0.05076 Eigenvalues --- 0.05334 0.05526 0.05560 0.05833 0.06096 Eigenvalues --- 0.07105 0.07259 0.08059 0.09656 0.12757 Eigenvalues --- 0.15595 0.15973 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16003 Eigenvalues --- 0.16012 0.16032 0.16054 0.16679 0.17253 Eigenvalues --- 0.18472 0.18950 0.20229 0.21992 0.22132 Eigenvalues --- 0.22268 0.22610 0.22981 0.23137 0.23634 Eigenvalues --- 0.23860 0.24210 0.24459 0.24636 0.24997 Eigenvalues --- 0.25000 0.25004 0.25079 0.25137 0.25429 Eigenvalues --- 0.26540 0.26958 0.28214 0.28567 0.29083 Eigenvalues --- 0.29777 0.31923 0.32220 0.34272 0.34375 Eigenvalues --- 0.34512 0.34576 0.34686 0.34852 0.35144 Eigenvalues --- 0.35340 0.35384 0.35405 0.35444 0.35483 Eigenvalues --- 0.35493 0.35620 0.35789 0.35872 0.35954 Eigenvalues --- 0.37065 0.38067 0.40633 0.41160 0.41857 Eigenvalues --- 0.42309 0.42551 0.44479 0.44772 0.44868 Eigenvalues --- 0.45707 0.46084 0.46257 0.46408 0.46614 Eigenvalues --- 0.47223 0.47456 0.47699 0.49053 0.50622 Eigenvalues --- 0.51677 0.52361 0.52884 0.53932 0.58399 Eigenvalues --- 0.61644 0.63616 1.25598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.75772423D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54163 0.23904 0.18391 0.02945 0.00597 Iteration 1 RMS(Cart)= 0.00081783 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31606 -0.00001 0.00002 -0.00006 -0.00005 3.31602 R2 3.26483 -0.00001 -0.00003 0.00002 -0.00001 3.26482 R3 2.57992 -0.00002 -0.00002 0.00002 0.00000 2.57992 R4 2.55204 0.00002 0.00011 -0.00015 -0.00003 2.55201 R5 2.66724 0.00006 0.00011 -0.00010 0.00001 2.66725 R6 1.84605 -0.00010 0.00001 -0.00016 -0.00015 1.84590 R7 2.57282 0.00000 -0.00001 -0.00001 -0.00002 2.57280 R8 2.55559 0.00000 -0.00007 0.00011 0.00004 2.55564 R9 2.74411 0.00004 0.00006 -0.00001 0.00005 2.74416 R10 2.50349 -0.00001 0.00001 -0.00002 -0.00001 2.50348 R11 2.57692 0.00003 0.00000 0.00004 0.00004 2.57696 R12 2.50153 0.00001 0.00007 -0.00010 -0.00003 2.50150 R13 2.46628 0.00003 -0.00002 0.00007 0.00005 2.46633 R14 2.61945 0.00000 0.00000 0.00000 0.00000 2.61945 R15 2.19928 0.00004 0.00000 0.00001 0.00002 2.19929 R16 2.04351 -0.00002 0.00001 -0.00005 -0.00005 2.04346 R17 2.04214 -0.00003 0.00001 -0.00007 -0.00006 2.04208 R18 2.95429 -0.00001 -0.00002 0.00002 0.00000 2.95428 R19 2.06150 -0.00002 0.00001 -0.00007 -0.00006 2.06144 R20 2.06050 -0.00003 0.00000 -0.00005 -0.00006 2.06045 R21 2.97974 0.00004 -0.00004 0.00015 0.00011 2.97985 R22 2.89496 0.00001 -0.00002 0.00007 0.00005 2.89501 R23 2.91581 -0.00001 0.00002 -0.00007 -0.00005 2.91576 R24 2.85484 0.00000 0.00003 -0.00007 -0.00005 2.85479 R25 2.06529 -0.00002 0.00002 -0.00009 -0.00007 2.06522 R26 2.06362 -0.00003 0.00002 -0.00009 -0.00007 2.06354 R27 2.06601 -0.00003 0.00001 -0.00010 -0.00009 2.06593 R28 2.06434 -0.00003 -0.00001 -0.00006 -0.00007 2.06428 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04043 -0.00002 0.00000 -0.00005 -0.00005 2.04038 R31 2.78532 0.00001 0.00000 0.00002 0.00002 2.78535 R32 2.70733 -0.00002 0.00002 -0.00008 -0.00005 2.70727 R33 2.65751 0.00002 0.00000 0.00003 0.00003 2.65754 R34 2.65605 0.00002 -0.00003 0.00009 0.00006 2.65611 R35 2.62264 0.00000 0.00004 -0.00007 -0.00003 2.62260 R36 2.04992 -0.00003 0.00000 -0.00006 -0.00006 2.04986 R37 2.65666 0.00001 -0.00003 0.00006 0.00003 2.65669 R38 2.04925 -0.00002 -0.00001 -0.00003 -0.00004 2.04921 R39 2.65452 0.00002 -0.00001 0.00004 0.00003 2.65455 R40 2.62495 -0.00001 0.00004 -0.00008 -0.00004 2.62491 R41 2.04938 -0.00002 -0.00001 -0.00002 -0.00003 2.04934 R42 2.04729 -0.00002 0.00001 -0.00005 -0.00004 2.04724 R43 2.64448 0.00000 0.00001 -0.00003 -0.00001 2.64446 R44 2.64417 -0.00002 -0.00001 -0.00001 -0.00001 2.64415 R45 2.62557 0.00000 -0.00002 0.00003 0.00001 2.62557 R46 2.04416 -0.00001 0.00000 -0.00002 -0.00002 2.04414 R47 2.62495 0.00001 -0.00003 0.00006 0.00003 2.62498 R48 2.63516 -0.00002 0.00003 -0.00008 -0.00005 2.63511 R49 2.04811 -0.00001 0.00000 -0.00003 -0.00003 2.04808 R50 2.62277 0.00001 0.00001 -0.00001 0.00000 2.62278 R51 2.04870 -0.00002 0.00000 -0.00005 -0.00004 2.04865 A1 1.55829 0.00000 -0.00003 0.00005 0.00002 1.55831 A2 1.86605 0.00004 0.00009 -0.00002 0.00007 1.86611 A3 1.90942 0.00001 0.00004 -0.00001 0.00003 1.90945 A4 2.10747 -0.00002 -0.00001 -0.00003 -0.00004 2.10744 A5 2.26599 0.00001 -0.00004 0.00005 0.00002 2.26601 A6 1.78597 -0.00001 -0.00004 -0.00001 -0.00005 1.78592 A7 1.78618 -0.00002 -0.00006 0.00002 -0.00004 1.78614 A8 1.96631 -0.00001 0.00003 -0.00008 -0.00005 1.96626 A9 2.01245 0.00002 0.00005 0.00001 0.00006 2.01251 A10 2.12134 -0.00001 -0.00002 -0.00003 -0.00005 2.12129 A11 2.14936 -0.00001 -0.00003 0.00002 -0.00001 2.14935 A12 1.93074 0.00000 0.00002 -0.00002 0.00000 1.93074 A13 2.14589 -0.00001 0.00001 -0.00006 -0.00005 2.14584 A14 2.20652 0.00001 -0.00002 0.00007 0.00005 2.20656 A15 1.97688 0.00001 0.00004 0.00001 0.00005 1.97692 A16 1.89780 0.00000 -0.00010 0.00023 0.00013 1.89793 A17 1.85419 0.00000 -0.00006 0.00012 0.00005 1.85425 A18 1.92340 -0.00001 0.00003 -0.00010 -0.00007 1.92334 A19 1.91239 0.00000 -0.00001 -0.00005 -0.00006 1.91233 A20 1.89657 0.00000 0.00011 -0.00021 -0.00010 1.89647 A21 1.91935 -0.00001 -0.00006 0.00003 -0.00003 1.91932 A22 1.92322 0.00001 0.00017 -0.00022 -0.00006 1.92316 A23 1.86757 0.00002 0.00002 0.00015 0.00018 1.86774 A24 1.90810 0.00001 -0.00010 0.00011 0.00002 1.90811 A25 1.91683 -0.00002 0.00000 -0.00008 -0.00008 1.91675 A26 1.92855 -0.00001 -0.00004 0.00001 -0.00003 1.92852 A27 1.94846 -0.00001 0.00010 -0.00014 -0.00005 1.94841 A28 1.93549 0.00000 0.00015 -0.00030 -0.00015 1.93534 A29 1.88108 0.00001 -0.00013 0.00027 0.00014 1.88122 A30 1.91075 0.00001 -0.00008 0.00021 0.00013 1.91088 A31 1.89870 0.00000 0.00002 -0.00004 -0.00002 1.89868 A32 1.88781 -0.00001 -0.00006 0.00001 -0.00004 1.88777 A33 1.92444 0.00001 0.00001 0.00005 0.00005 1.92450 A34 1.92595 -0.00001 0.00001 -0.00005 -0.00005 1.92591 A35 1.93179 -0.00001 -0.00002 0.00001 -0.00002 1.93178 A36 1.89660 0.00000 0.00000 0.00002 0.00002 1.89662 A37 1.89506 0.00000 0.00001 0.00000 0.00001 1.89507 A38 1.88907 0.00000 0.00000 -0.00002 -0.00002 1.88905 A39 1.97965 0.00000 0.00001 0.00001 0.00002 1.97966 A40 2.13642 -0.00001 -0.00014 0.00024 0.00010 2.13652 A41 2.16680 0.00001 0.00012 -0.00025 -0.00013 2.16667 A42 1.93153 0.00001 0.00006 -0.00008 -0.00002 1.93151 A43 2.10523 -0.00001 -0.00007 0.00009 0.00001 2.10525 A44 2.24616 0.00000 0.00001 -0.00001 -0.00001 2.24615 A45 1.98893 0.00000 -0.00006 0.00010 0.00004 1.98897 A46 2.08752 0.00002 0.00003 -0.00002 0.00002 2.08754 A47 2.20664 -0.00001 0.00003 -0.00008 -0.00005 2.20659 A48 2.11623 -0.00001 -0.00002 -0.00001 -0.00003 2.11620 A49 2.09600 0.00001 0.00004 -0.00005 -0.00001 2.09599 A50 2.07096 0.00000 -0.00002 0.00006 0.00004 2.07099 A51 2.11070 0.00000 0.00002 -0.00003 -0.00001 2.11069 A52 2.09707 0.00000 -0.00001 0.00003 0.00002 2.09709 A53 2.07526 -0.00001 -0.00001 0.00000 -0.00001 2.07525 A54 2.09287 -0.00001 0.00000 -0.00004 -0.00004 2.09283 A55 2.09969 0.00000 0.00001 -0.00003 -0.00002 2.09967 A56 2.09059 0.00001 -0.00001 0.00007 0.00006 2.09065 A57 2.09599 -0.00004 -0.00002 -0.00005 -0.00006 2.09593 A58 2.09875 0.00002 0.00002 -0.00003 -0.00001 2.09874 A59 2.08844 0.00002 0.00000 0.00008 0.00008 2.08852 A60 2.09369 -0.00001 0.00000 -0.00005 -0.00005 2.09364 A61 2.09063 0.00001 0.00000 0.00005 0.00005 2.09068 A62 2.09886 0.00000 0.00000 -0.00001 -0.00001 2.09886 A63 2.10967 0.00000 0.00002 -0.00003 -0.00001 2.10966 A64 2.08223 0.00000 0.00000 0.00001 0.00001 2.08224 A65 2.09126 0.00000 -0.00002 0.00002 0.00000 2.09126 A66 2.10359 0.00004 0.00001 0.00006 0.00007 2.10366 A67 2.14000 -0.00003 -0.00003 -0.00001 -0.00004 2.13996 A68 2.03950 0.00000 0.00002 -0.00004 -0.00003 2.03947 A69 2.09440 0.00000 -0.00003 0.00004 0.00001 2.09441 A70 2.08911 0.00000 0.00003 -0.00003 0.00000 2.08911 A71 2.09967 0.00000 0.00000 -0.00001 -0.00001 2.09967 A72 2.06987 -0.00001 -0.00003 0.00003 0.00000 2.06987 A73 2.07471 0.00001 -0.00002 0.00004 0.00002 2.07473 A74 2.13861 0.00000 0.00005 -0.00007 -0.00002 2.13859 A75 2.06181 0.00000 -0.00003 0.00005 0.00002 2.06182 A76 2.09935 0.00000 0.00005 -0.00006 -0.00001 2.09934 A77 2.12203 0.00000 -0.00001 0.00001 -0.00001 2.12202 A78 2.08040 -0.00001 0.00001 -0.00004 -0.00003 2.08038 A79 2.12174 0.00000 -0.00003 0.00003 0.00001 2.12175 A80 2.08104 0.00001 0.00001 0.00001 0.00002 2.08106 A81 2.08169 -0.00003 -0.00002 -0.00003 -0.00005 2.08165 A82 2.04983 0.00002 0.00003 -0.00003 0.00001 2.04984 A83 2.15166 0.00001 -0.00002 0.00006 0.00004 2.15170 A84 3.13850 0.00015 0.00114 0.00132 0.00246 3.14096 A85 3.14388 -0.00003 -0.00048 0.00086 0.00038 3.14426 D1 -0.00022 0.00003 0.00031 0.00045 0.00075 0.00054 D2 3.11505 0.00001 -0.00016 0.00065 0.00049 3.11554 D3 0.00699 -0.00003 -0.00029 -0.00047 -0.00076 0.00622 D4 -3.11171 -0.00001 -0.00023 -0.00002 -0.00025 -3.11196 D5 1.23029 0.00001 0.00002 0.00038 0.00040 1.23068 D6 -0.87432 0.00000 0.00006 0.00037 0.00043 -0.87389 D7 -2.97175 0.00000 0.00000 0.00039 0.00039 -2.97135 D8 0.00147 0.00000 0.00000 -0.00007 -0.00007 0.00140 D9 3.11941 0.00000 -0.00023 0.00043 0.00020 3.11961 D10 -0.00270 0.00000 -0.00004 0.00008 0.00004 -0.00266 D11 -3.13594 0.00001 0.00014 -0.00008 0.00006 -3.13588 D12 -3.11782 0.00000 0.00021 -0.00048 -0.00027 -3.11809 D13 0.03212 0.00000 0.00039 -0.00063 -0.00024 0.03188 D14 -1.56423 0.00000 -0.00010 0.00039 0.00029 -1.56393 D15 2.57440 0.00000 -0.00009 0.00035 0.00026 2.57466 D16 0.53597 0.00000 -0.00013 0.00042 0.00028 0.53625 D17 1.54831 0.00000 -0.00037 0.00100 0.00063 1.54894 D18 -0.59624 0.00001 -0.00036 0.00096 0.00059 -0.59565 D19 -2.63468 0.00000 -0.00041 0.00103 0.00062 -2.63406 D20 0.00018 0.00001 0.00004 0.00004 0.00008 0.00026 D21 3.13412 0.00000 -0.00002 0.00006 0.00004 3.13416 D22 -0.00174 -0.00001 -0.00007 0.00001 -0.00006 -0.00179 D23 -3.13554 0.00000 0.00000 -0.00001 -0.00002 -3.13556 D24 0.00259 0.00000 0.00006 -0.00005 0.00001 0.00260 D25 3.13547 0.00000 -0.00013 0.00011 -0.00002 3.13546 D26 -0.00665 -0.00002 -0.00023 -0.00029 -0.00052 -0.00717 D27 -3.12138 -0.00001 0.00025 -0.00050 -0.00026 -3.12164 D28 0.01236 0.00000 0.00000 -0.00009 -0.00009 0.01228 D29 3.14022 0.00001 0.00014 0.00005 0.00018 3.14041 D30 0.90780 0.00000 -0.00027 0.00021 -0.00006 0.90774 D31 3.02150 0.00001 -0.00015 0.00002 -0.00013 3.02136 D32 -1.14298 -0.00001 -0.00026 0.00005 -0.00021 -1.14319 D33 3.03813 0.00001 -0.00035 0.00044 0.00009 3.03822 D34 -1.13136 0.00001 -0.00024 0.00025 0.00002 -1.13134 D35 0.98735 -0.00001 -0.00035 0.00028 -0.00007 0.98728 D36 -1.15899 0.00000 -0.00020 0.00009 -0.00011 -1.15911 D37 0.95471 0.00000 -0.00009 -0.00010 -0.00019 0.95452 D38 3.07341 -0.00002 -0.00020 -0.00007 -0.00027 3.07315 D39 -1.05135 -0.00001 -0.00035 0.00037 0.00002 -1.05133 D40 1.08446 0.00000 -0.00028 0.00032 0.00004 1.08450 D41 -3.13544 -0.00001 -0.00034 0.00033 -0.00001 -3.13545 D42 3.12049 -0.00001 -0.00032 0.00040 0.00007 3.12056 D43 -1.02689 0.00000 -0.00025 0.00035 0.00010 -1.02679 D44 1.03640 -0.00001 -0.00031 0.00036 0.00004 1.03644 D45 1.00889 0.00001 -0.00024 0.00042 0.00018 1.00907 D46 -3.13849 0.00002 -0.00017 0.00038 0.00021 -3.13828 D47 -1.07520 0.00001 -0.00023 0.00038 0.00015 -1.07505 D48 -0.01509 0.00001 0.00017 -0.00017 0.00000 -0.01509 D49 3.14148 0.00001 0.00031 -0.00041 -0.00010 3.14138 D50 2.06769 0.00000 0.00011 -0.00009 0.00003 2.06772 D51 -1.05892 0.00000 0.00026 -0.00033 -0.00007 -1.05899 D52 -2.10910 -0.00001 -0.00003 0.00001 -0.00002 -2.10912 D53 1.04747 0.00000 0.00012 -0.00024 -0.00012 1.04735 D54 1.00648 0.00000 -0.00025 0.00048 0.00023 1.00671 D55 3.10181 0.00001 -0.00024 0.00050 0.00026 3.10207 D56 -1.09070 0.00000 -0.00026 0.00045 0.00019 -1.09051 D57 -1.14346 0.00000 -0.00045 0.00082 0.00037 -1.14309 D58 0.95188 0.00000 -0.00044 0.00084 0.00040 0.95227 D59 3.04255 -0.00001 -0.00046 0.00079 0.00033 3.04288 D60 3.08012 0.00000 -0.00034 0.00070 0.00036 3.08048 D61 -1.10774 0.00001 -0.00034 0.00073 0.00039 -1.10735 D62 0.98294 0.00000 -0.00035 0.00067 0.00032 0.98326 D63 2.35601 0.00001 0.00086 -0.00108 -0.00022 2.35579 D64 -0.81477 -0.00001 0.00035 -0.00086 -0.00051 -0.81528 D65 -1.76958 0.00001 0.00103 -0.00133 -0.00029 -1.76988 D66 1.34282 -0.00001 0.00052 -0.00110 -0.00058 1.34224 D67 0.29681 0.00001 0.00097 -0.00125 -0.00027 0.29654 D68 -2.87397 -0.00001 0.00046 -0.00102 -0.00057 -2.87453 D69 -0.01226 0.00002 0.00023 0.00042 0.00065 -0.01160 D70 -3.13901 0.00001 0.00008 0.00027 0.00036 -3.13865 D71 3.10410 0.00000 0.00016 -0.00007 0.00009 3.10418 D72 -0.02266 -0.00001 0.00001 -0.00022 -0.00021 -0.02287 D73 2.87784 -0.00001 0.00014 -0.00070 -0.00056 2.87728 D74 -0.26690 -0.00001 0.00018 -0.00069 -0.00052 -0.26741 D75 -0.27935 0.00000 0.00029 -0.00054 -0.00025 -0.27961 D76 2.85910 0.00000 0.00033 -0.00054 -0.00021 2.85889 D77 3.12778 0.00000 0.00006 -0.00004 0.00002 3.12779 D78 -0.03292 0.00000 0.00008 -0.00005 0.00002 -0.03289 D79 -0.01072 0.00000 0.00002 -0.00005 -0.00003 -0.01075 D80 3.11177 0.00000 0.00004 -0.00006 -0.00002 3.11175 D81 -3.13077 0.00000 -0.00006 0.00003 -0.00003 -3.13080 D82 0.00307 0.00000 -0.00004 -0.00004 -0.00008 0.00298 D83 0.00777 0.00000 -0.00002 0.00004 0.00001 0.00778 D84 -3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 D85 0.00608 0.00000 -0.00001 0.00004 0.00003 0.00611 D86 3.13834 0.00000 0.00000 0.00001 0.00001 3.13835 D87 -3.11665 0.00000 -0.00002 0.00004 0.00002 -3.11663 D88 0.01562 0.00000 -0.00002 0.00002 0.00000 0.01562 D89 3.14050 0.00000 -0.00003 0.00000 -0.00003 3.14046 D90 0.00166 0.00000 -0.00001 -0.00001 -0.00002 0.00164 D91 0.00818 0.00000 -0.00004 0.00003 -0.00001 0.00817 D92 -3.13065 0.00000 -0.00001 0.00002 0.00000 -3.13065 D93 3.13978 0.00000 0.00003 -0.00002 0.00002 3.13980 D94 0.00108 0.00000 0.00001 0.00003 0.00005 0.00112 D95 -0.00457 0.00000 0.00001 0.00000 0.00001 -0.00457 D96 3.13990 0.00000 -0.00001 0.00005 0.00003 3.13994 D97 -0.00022 0.00000 0.00001 -0.00001 0.00000 -0.00022 D98 -3.13401 0.00000 -0.00001 0.00007 0.00005 -3.13396 D99 3.13848 0.00000 0.00003 -0.00006 -0.00003 3.13845 D100 0.00468 0.00000 0.00001 0.00002 0.00003 0.00471 D101 -3.12826 0.00000 0.00008 -0.00012 -0.00003 -3.12829 D102 0.01034 0.00000 0.00011 -0.00009 0.00003 0.01037 D103 -0.00081 0.00000 -0.00006 0.00012 0.00006 -0.00075 D104 3.13780 0.00000 -0.00003 0.00015 0.00012 3.13792 D105 -0.01177 0.00000 -0.00011 0.00024 0.00014 -0.01164 D106 3.12804 0.00000 -0.00005 0.00007 0.00003 3.12806 D107 -3.13890 0.00000 0.00003 0.00001 0.00004 -3.13886 D108 0.00090 0.00000 0.00010 -0.00017 -0.00007 0.00083 D109 -3.14110 0.00000 0.00000 -0.00001 -0.00001 -3.14111 D110 0.00024 0.00000 -0.00002 -0.00001 -0.00003 0.00022 D111 0.00350 0.00000 -0.00003 -0.00004 -0.00007 0.00343 D112 -3.13834 0.00000 -0.00005 -0.00004 -0.00009 -3.13843 D113 -3.14156 0.00000 0.00004 -0.00006 -0.00002 -3.14158 D114 -0.00068 0.00000 0.00000 -0.00001 -0.00002 -0.00069 D115 0.00028 0.00000 0.00007 -0.00006 0.00000 0.00028 D116 3.14116 0.00000 0.00002 -0.00002 0.00000 3.14117 D117 -0.00020 0.00000 -0.00003 0.00002 -0.00001 -0.00021 D118 -3.14081 0.00000 -0.00004 0.00002 -0.00002 -3.14083 D119 -3.14108 0.00000 0.00002 -0.00003 -0.00001 -3.14109 D120 0.00150 0.00000 0.00001 -0.00003 -0.00003 0.00148 D121 3.13943 0.00000 0.00001 -0.00007 -0.00006 3.13937 D122 -0.00040 0.00000 -0.00005 0.00010 0.00005 -0.00036 D123 -0.00312 0.00000 0.00002 -0.00007 -0.00005 -0.00317 D124 3.14023 0.00000 -0.00004 0.00010 0.00006 3.14028 Item Value Threshold Converged? Maximum Force 0.000146 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.004254 0.000006 NO RMS Displacement 0.000818 0.000004 NO Predicted change in Energy=-2.733243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976627 7.972538 6.696662 2 9 0 -2.018751 10.810355 2.783068 3 9 0 2.366154 9.377094 -0.103581 4 8 0 1.104649 8.435085 4.444069 5 7 0 1.123448 11.228074 5.091446 6 7 0 2.129366 10.950612 5.965937 7 7 0 2.712915 12.667847 4.598522 8 7 0 -0.486031 7.370666 6.501094 9 7 0 3.756670 4.177731 12.017910 10 6 0 3.051864 11.838944 5.626934 11 6 0 1.495433 12.250790 4.288560 12 6 0 -0.102351 10.449548 5.098620 13 6 0 -0.046413 9.200830 4.159684 14 6 0 -1.344563 8.330833 4.370449 15 6 0 -1.358513 7.096325 3.444975 16 6 0 -1.465864 7.884003 5.808439 17 6 0 -2.188795 7.269540 8.064124 18 6 0 -0.866983 7.021344 7.787275 19 6 0 2.976631 4.663732 11.303902 20 6 0 0.122084 6.425063 8.703080 21 6 0 -0.118695 6.346960 10.086419 22 6 0 0.810127 5.769468 10.940727 23 6 0 2.014540 5.259413 10.425287 24 6 0 2.270104 5.340193 9.046365 25 6 0 1.332104 5.917066 8.199716 26 6 0 0.065241 9.652884 2.700188 27 6 0 1.180507 9.302737 1.930857 28 6 0 1.277907 9.731985 0.613027 29 6 0 0.300053 10.510243 0.006679 30 6 0 -0.817060 10.867764 0.760804 31 6 0 -0.911398 10.437480 2.076957 32 1 0 3.999855 11.895436 6.144087 33 1 0 0.856895 12.653017 3.515111 34 1 0 0.960731 8.018465 5.315776 35 1 0 -2.208309 8.957407 4.134428 36 1 0 -2.739147 7.062781 8.969753 37 1 0 -1.032073 6.756356 10.504504 38 1 0 0.615258 5.717347 12.006194 39 1 0 3.199194 4.948774 8.646801 40 1 0 1.528380 5.971808 7.135697 41 1 0 1.965198 8.699978 2.367945 42 1 0 0.413564 10.825270 -1.024092 43 1 0 -1.613723 11.472905 0.343185 44 1 0 -0.931449 11.098521 4.813275 45 1 0 -0.251679 10.125378 6.128891 46 1 0 -0.471059 6.483979 3.617833 47 1 0 -2.246302 6.487755 3.636416 48 1 0 -1.372445 7.400686 2.395957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928179 0.000000 3 F 8.761357 5.441909 0.000000 4 O 4.684542 4.261040 4.812473 0.000000 5 N 5.475934 3.921290 5.653206 2.867095 0.000000 6 N 5.956010 5.230411 6.274637 3.113519 1.361466 7 N 7.669355 5.397667 5.749701 4.530634 2.200528 8 N 2.569741 5.291919 7.468764 2.809733 4.411023 9 N 9.383685 12.752628 13.262634 9.084126 10.228250 10 C 7.241279 5.903957 6.274528 4.095982 2.092534 11 C 6.640912 4.085444 5.320450 3.838815 1.352386 12 C 4.117133 3.027301 5.857181 2.437898 1.452149 13 C 4.065847 2.894091 4.901732 1.411447 2.519220 14 C 2.864136 3.020321 5.906016 2.452535 3.873618 15 C 3.736242 3.829890 5.627370 2.976177 5.093362 16 C 1.754761 4.245243 7.201781 2.961879 4.289688 17 C 1.727669 6.360490 9.586487 5.030911 5.956321 18 C 2.558282 6.381635 8.846940 4.130741 5.378279 19 C 8.222903 11.633547 12.357958 8.048896 9.226021 20 C 4.002800 7.672060 9.555502 4.810904 6.092253 21 C 4.722365 8.767614 10.917522 6.139458 7.093515 22 C 6.099600 9.998025 11.722326 7.028430 8.006787 23 C 6.795252 10.270536 11.310879 6.832844 8.054118 24 C 6.322858 9.356594 10.001365 5.667254 7.184939 25 C 5.004928 8.031973 9.054601 4.527366 6.157247 26 C 5.296067 2.385295 3.637497 2.367388 3.052726 27 C 6.462514 3.637915 2.355891 2.659852 3.701283 28 C 7.629372 4.091444 1.350465 4.048315 4.724233 29 C 7.869717 3.629774 2.359016 4.964281 5.200780 30 C 6.948415 2.353064 3.619683 4.814284 4.759186 31 C 5.628746 1.365233 4.076949 3.698277 3.721933 32 H 8.022828 6.978357 6.931405 4.821442 3.134827 33 H 6.835572 3.492939 5.109252 4.326117 2.141576 34 H 4.172738 4.804849 5.761121 0.976810 3.221551 35 H 2.850496 2.301200 6.250005 3.368142 4.143961 36 H 2.459878 7.269000 10.665155 6.094244 6.878268 37 H 4.445229 8.776618 11.443237 6.641730 7.344640 38 H 6.795488 10.860147 12.771297 8.050548 8.856642 39 H 7.147514 9.796349 9.842417 5.848457 7.508587 40 H 4.948814 7.412089 8.043941 3.673165 5.654313 41 H 6.609734 4.527458 2.593780 2.262964 3.810153 42 H 8.901770 4.517836 2.599454 6.007609 6.169764 43 H 7.380837 2.560479 4.520115 5.782313 5.486167 44 H 4.183500 2.320993 6.165466 3.372817 2.077683 45 H 3.518868 3.845292 6.801226 2.745057 2.045288 46 H 4.239441 4.670088 5.501710 2.640518 5.217319 47 H 3.478945 4.411900 6.603833 3.958949 5.995244 48 H 4.625632 3.491906 4.912331 3.376498 5.305095 6 7 8 9 10 6 N 0.000000 7 N 2.271397 0.000000 8 N 4.465726 6.474037 0.000000 9 N 9.227482 11.323375 7.657063 0.000000 10 C 1.324787 1.363670 5.765966 10.001776 0.000000 11 C 2.214933 1.323735 5.712890 11.403084 2.093643 12 C 2.446194 3.618932 3.404946 10.104668 3.486920 13 C 3.325402 4.452715 3.004158 10.072075 4.325713 14 C 4.634329 5.943469 2.489708 10.087344 5.763173 15 C 5.777203 6.996359 3.190039 10.400889 6.834091 16 C 4.728062 6.466162 1.305128 8.920137 6.007027 17 C 6.049727 8.073343 2.313589 7.780762 7.367758 18 C 5.266359 7.407213 1.386151 6.882047 6.575235 19 C 8.290753 10.444975 6.510336 1.163816 9.149715 20 C 5.657007 7.907727 2.472390 5.408217 6.881598 21 C 6.574631 8.836778 3.746661 4.843002 7.752506 22 C 7.302958 9.561998 4.894303 3.517963 8.372594 23 C 7.231095 9.451127 5.109749 2.596440 8.209169 24 C 6.402003 8.583350 4.265853 3.520125 7.384946 25 C 5.564349 7.774849 2.881646 4.845865 6.681723 26 C 4.075515 4.438902 4.467583 11.420328 4.718540 27 C 4.460683 4.559460 5.234244 11.603920 4.857500 28 C 5.555509 5.153902 6.584575 12.925377 5.720618 29 C 6.249245 5.618023 7.256190 14.011374 6.397279 30 C 5.981780 5.516258 6.729799 13.870760 6.292137 31 C 4.963237 4.946562 5.399933 12.641119 5.502171 32 H 2.103131 2.154438 6.381549 9.701748 1.081353 33 H 3.244058 2.149142 6.214723 12.350578 3.152841 34 H 3.222717 5.020095 1.979328 8.215054 4.366431 35 H 5.112994 6.180711 3.329429 10.980691 6.180635 36 H 6.916688 8.958203 3.356428 7.733719 8.217177 37 H 6.941547 9.157034 4.086910 5.645508 8.142600 38 H 8.134144 10.372233 5.852557 3.498432 9.170930 39 H 6.659852 8.729784 4.904131 3.502808 7.524344 40 H 5.149564 7.257913 2.533254 5.658621 6.246651 41 H 4.247099 4.612867 4.985831 10.806568 4.653489 42 H 7.198624 6.347905 8.328984 15.015324 7.226639 43 H 6.774869 6.185109 7.484644 14.777006 7.058307 44 H 3.274003 3.973700 4.116313 11.035514 4.132439 45 H 2.525260 4.194638 2.789605 9.280189 3.755219 46 H 5.676849 7.024220 3.016559 9.682653 6.717375 47 H 6.670100 7.982044 3.476272 10.565100 7.788964 48 H 6.132651 7.020287 4.199854 11.370015 7.050663 11 12 13 14 15 11 C 0.000000 12 C 2.540390 0.000000 13 C 3.419964 1.563339 0.000000 14 C 4.841317 2.561694 1.576867 0.000000 15 C 5.951903 3.944184 2.580960 1.542954 0.000000 16 C 5.490732 2.990824 2.543082 1.510691 2.493576 17 C 7.255430 4.822853 4.854311 3.934756 4.696372 18 C 6.720798 4.423360 4.310790 3.690196 4.370674 19 C 10.438985 9.025593 8.986874 8.955061 9.299124 20 C 7.437282 5.407309 5.326887 4.955270 5.503674 21 C 8.430646 6.458300 6.578449 6.173396 6.797608 22 C 9.312814 7.540954 7.647905 7.373726 7.915165 23 C 9.317094 7.732536 7.683754 7.574844 7.967213 24 C 8.425745 6.878862 6.644578 6.623740 6.901190 25 C 7.445796 5.676078 5.385655 5.258717 5.589064 26 C 3.364148 2.532831 1.531975 2.554435 3.019566 27 C 3.788002 3.604944 2.546250 3.643101 3.688825 28 C 4.461081 4.747689 3.822921 4.791533 4.681596 29 C 4.774196 5.108177 4.368301 5.147531 5.121285 30 C 4.439082 4.416148 3.863282 4.443401 4.660654 31 C 3.737930 3.128123 2.572014 3.144153 3.637953 32 H 3.137098 4.473443 5.250814 6.664457 7.683019 33 H 1.080621 2.878008 3.626160 4.925372 5.982455 34 H 4.387899 2.662230 1.936201 2.511095 3.119155 35 H 4.958612 2.755215 2.175703 1.092867 2.158964 36 H 8.170721 5.780014 5.912600 4.970556 5.694774 37 H 8.672661 6.612688 6.870497 6.340604 7.075245 38 H 10.149998 8.403765 8.610469 8.305167 8.893357 39 H 8.672745 7.331324 6.981989 7.097270 7.241799 40 H 6.894410 5.182579 4.665106 4.633077 4.818725 41 H 4.064199 3.846081 2.740029 3.885975 3.844314 42 H 5.605963 6.155886 5.451781 6.197926 6.084229 43 H 5.083104 5.093689 4.710037 5.115068 5.370353 44 H 2.737299 1.090867 2.193559 2.833171 4.251142 45 H 3.310075 1.090341 2.185109 2.739873 4.195670 46 H 6.129688 4.249049 2.802714 2.177225 1.091980 47 H 6.902062 4.736072 3.531869 2.179192 1.093242 48 H 5.943919 4.267679 2.847737 2.182789 1.092369 16 17 18 19 20 16 C 0.000000 17 C 2.447102 0.000000 18 C 2.240230 1.373110 0.000000 19 C 7.765695 6.630838 5.718248 0.000000 20 C 3.609575 2.541961 1.473942 4.244408 0.000000 21 C 4.741148 3.037457 2.510138 3.727809 1.406308 22 C 5.999315 4.417985 3.784726 2.459326 2.431105 23 C 6.349565 5.223383 4.285637 1.432626 2.811784 24 C 5.559909 4.956708 3.775300 2.460336 2.430798 25 C 4.173209 3.774162 2.495100 3.729783 1.405555 26 C 3.890301 6.287512 5.802801 10.362997 6.815920 27 C 4.904256 7.287184 6.610190 10.611334 7.433995 28 C 6.159190 8.579073 7.963540 11.952726 8.815930 29 C 6.608783 9.034320 8.606513 12.998962 9.609774 30 C 5.899355 8.256352 8.010539 12.807771 9.148734 31 C 4.555396 6.893022 6.654299 11.558090 7.814927 32 H 6.788102 7.961460 7.081169 8.942495 7.177084 33 H 5.779105 7.677993 7.275912 11.357254 8.138942 34 H 2.479750 4.246624 3.231578 7.153722 3.836155 35 H 2.122672 4.276890 4.346354 9.834663 5.719797 36 H 3.505648 1.079723 2.214717 6.623730 2.943543 37 H 4.848999 2.748967 2.735106 4.592147 2.164939 38 H 6.887498 5.080544 4.657974 2.679440 3.413889 39 H 6.199567 5.895413 4.644150 2.681598 3.413386 40 H 3.792572 4.045179 2.695152 4.602437 2.154019 41 H 4.926966 7.193626 6.340994 9.857261 6.978985 42 H 7.672468 10.100057 9.682450 14.018319 10.680105 43 H 6.539960 8.809761 8.705659 13.695748 9.918749 44 H 3.407210 5.177841 5.047000 9.940213 6.171039 45 H 2.569182 3.956432 3.572655 8.187325 4.523105 46 H 2.783605 4.830862 4.222530 8.618324 5.120061 47 H 2.697458 4.496565 4.406458 9.454969 5.593235 48 H 3.447804 5.728154 5.428232 10.283815 6.554789 21 22 23 24 25 21 C 0.000000 22 C 1.387822 0.000000 23 C 2.418322 1.405862 0.000000 24 C 2.793144 2.429902 1.404730 0.000000 25 C 2.418527 2.794170 2.418965 1.389043 0.000000 26 C 8.094404 9.140146 9.098324 7.983400 6.768020 27 C 8.771416 9.684985 9.444545 8.217021 7.126314 28 C 10.156478 11.071665 10.808653 9.559994 8.492020 29 C 10.913727 11.928476 11.792289 10.598417 9.449247 30 C 10.387131 11.500922 11.527089 10.427614 9.190524 31 C 9.028412 10.164665 10.250274 9.202007 7.934459 32 H 7.955503 8.408901 8.142908 7.374718 6.861736 33 H 9.159707 10.125474 10.186072 9.277356 8.218539 34 H 5.168958 6.059765 5.901693 4.775447 3.587605 35 H 6.826941 8.099360 8.431045 7.567532 6.189085 36 H 2.937024 4.260838 5.288503 5.297715 4.298919 37 H 1.084739 2.134933 3.395433 3.877636 3.406727 38 H 2.149566 1.084393 2.160315 3.411942 3.878534 39 H 3.877604 3.412225 2.159378 1.084466 2.150232 40 H 3.400052 3.877510 3.400773 2.144701 1.083355 41 H 8.333915 9.133163 8.761317 7.482139 6.492685 42 H 11.990914 12.995203 12.830828 11.616665 10.488699 43 H 11.110402 12.276488 12.386306 11.333120 10.063316 44 H 7.144505 8.305273 8.617930 7.831177 6.590837 45 H 5.473222 6.576865 6.875491 6.145652 4.950412 46 H 6.479625 7.468383 7.349775 6.187986 4.956455 47 H 6.793311 7.950513 8.108784 7.140194 5.827040 48 H 7.862915 8.968701 8.973676 7.857590 6.572620 26 27 28 29 30 26 C 0.000000 27 C 1.399390 0.000000 28 C 2.415173 1.389394 0.000000 29 C 2.836405 2.436335 1.389079 0.000000 30 C 2.452672 2.794388 2.387617 1.394441 0.000000 31 C 1.399225 2.384335 2.726512 2.399783 1.387913 32 H 5.689523 5.694043 6.533158 7.298978 7.296473 33 H 3.208054 3.720075 4.139054 4.148572 3.684489 34 H 3.211624 3.627028 5.015237 5.901861 5.659224 35 H 2.776645 4.056975 5.015369 5.073607 4.119026 36 H 7.340346 8.362246 9.648640 10.072658 9.249820 37 H 8.396506 9.213414 10.584503 11.228115 10.577788 38 H 10.118928 10.709199 12.097961 12.925152 12.451390 39 H 8.204421 8.254454 9.545260 10.676454 10.646769 40 H 5.946834 6.189222 7.533053 8.539852 8.373215 41 H 2.151338 1.081714 2.148755 3.409596 3.875972 42 H 3.919959 3.411455 2.150004 1.083796 2.168431 43 H 3.418605 3.877893 3.386021 2.168524 1.084101 44 H 2.747434 3.999192 4.938700 4.996603 4.060648 45 H 3.475585 4.511251 5.737521 6.159059 5.448592 46 H 3.342402 3.676814 4.757865 5.463136 5.244035 47 H 4.029615 4.751429 5.664447 5.986595 5.431055 48 H 2.689218 3.217402 3.954510 4.263243 3.873345 31 32 33 34 35 31 C 0.000000 32 H 6.541223 0.000000 33 H 3.178640 4.166971 0.000000 34 H 4.454936 4.995326 4.973153 0.000000 35 H 2.847065 7.156259 4.841132 3.509987 0.000000 36 H 7.889227 8.760884 8.598569 5.287153 5.220323 37 H 9.197217 8.410926 9.337582 5.699745 6.841494 38 H 11.099553 9.164528 10.966330 7.083515 8.968568 39 H 9.496616 7.427029 9.548612 5.052668 8.103810 40 H 7.175347 6.494678 7.628767 2.796988 5.646615 41 H 3.373187 5.348835 4.262727 3.187965 4.539260 42 H 3.394467 8.086379 4.913406 6.954960 6.080579 43 H 2.138067 8.083394 4.190194 6.579334 4.588549 44 H 2.815105 5.169516 2.701825 3.649603 2.583713 45 H 4.117136 4.605309 3.801282 2.563236 3.028273 46 H 4.265955 7.460221 6.311184 2.699570 3.066391 47 H 4.451316 8.633998 6.903260 3.930444 2.519651 48 H 3.088113 7.944360 5.814588 3.788232 2.478775 36 37 38 39 40 36 H 0.000000 37 H 2.315915 0.000000 38 H 4.720402 2.459331 0.000000 39 H 6.311673 4.962059 4.307313 0.000000 40 H 4.771349 4.303521 4.961882 2.474198 0.000000 41 H 8.270136 8.886219 10.179109 7.417433 5.510461 42 H 11.134309 12.310745 13.997138 11.654146 9.559344 43 H 9.753638 11.217690 13.195476 11.605107 9.288332 44 H 6.068878 7.159233 9.115230 8.341315 6.142279 45 H 4.861841 5.577214 7.397635 6.711604 4.629731 46 H 5.841429 6.914851 8.493079 6.412342 4.078657 47 H 5.386840 6.979767 8.878921 7.558165 5.172949 48 H 6.722861 8.141226 9.956969 8.123103 5.737736 41 42 43 44 45 41 H 0.000000 42 H 4.293058 0.000000 43 H 4.959582 2.529579 0.000000 44 H 4.485891 5.996547 4.537331 0.000000 45 H 4.592496 7.217864 6.094702 1.771988 0.000000 46 H 3.522530 6.416917 6.076050 4.789054 4.428693 47 H 4.923381 6.899946 6.008099 4.936902 4.839758 48 H 3.581731 5.158908 4.566734 4.439807 4.755508 46 47 48 46 H 0.000000 47 H 1.775345 0.000000 48 H 1.773649 1.770822 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): 0.2275957 0.0713099 0.0647645 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 3103.3752960585 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000598 0.000275 -0.000505 Rot= 1.000000 -0.000014 0.000004 -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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 2977 906. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2951 905. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427053 A.U. after 7 cycles NFock= 7 Conv=0.83D-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 0.000002902 0.000011258 0.000005007 2 9 0.000010654 -0.000005669 0.000001813 3 9 0.000028470 -0.000007941 -0.000015656 4 8 0.000023896 -0.000009743 0.000021815 5 7 -0.000002383 0.000031868 -0.000023358 6 7 0.000002168 0.000006666 0.000001344 7 7 0.000024439 0.000019606 -0.000002791 8 7 -0.000010138 -0.000005487 0.000026169 9 7 0.000007384 0.000022533 0.000035031 10 6 0.000008386 -0.000016271 0.000017385 11 6 -0.000023651 -0.000024755 0.000000960 12 6 -0.000020337 -0.000020212 0.000007391 13 6 -0.000005068 0.000013600 -0.000018757 14 6 -0.000025803 -0.000011242 -0.000014559 15 6 0.000003272 -0.000004132 -0.000004847 16 6 -0.000011167 -0.000002682 -0.000002402 17 6 -0.000001792 -0.000011847 -0.000021212 18 6 0.000010384 0.000004750 0.000008869 19 6 0.000000183 -0.000052956 -0.000062839 20 6 0.000003547 -0.000002327 -0.000000116 21 6 -0.000016830 0.000009968 -0.000012885 22 6 0.000019926 -0.000009274 0.000014397 23 6 -0.000023130 0.000031430 0.000028409 24 6 0.000028555 -0.000012978 0.000003499 25 6 -0.000017358 0.000003653 0.000000971 26 6 -0.000018381 -0.000000798 0.000002972 27 6 0.000008790 0.000004871 -0.000004817 28 6 -0.000028818 0.000012219 0.000027301 29 6 0.000004580 -0.000005624 -0.000008403 30 6 -0.000002022 0.000003515 -0.000003251 31 6 -0.000004491 0.000008294 0.000019062 32 1 0.000000613 0.000000653 -0.000000429 33 1 -0.000006616 -0.000002737 0.000007227 34 1 0.000018234 0.000004493 -0.000020330 35 1 0.000004871 0.000002646 0.000005521 36 1 -0.000000394 -0.000000686 -0.000005494 37 1 0.000002758 -0.000003230 -0.000004097 38 1 0.000001194 -0.000000092 -0.000007482 39 1 -0.000007031 0.000003593 0.000003743 40 1 -0.000001384 -0.000000887 0.000000930 41 1 0.000000201 -0.000003876 -0.000002093 42 1 -0.000001364 0.000001342 0.000001856 43 1 0.000004212 -0.000000753 0.000000345 44 1 0.000008322 0.000003960 -0.000007959 45 1 0.000005647 0.000006636 -0.000004923 46 1 -0.000004288 0.000001663 -0.000003852 47 1 0.000001410 0.000004649 -0.000000844 48 1 -0.000002549 0.000002335 0.000011379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062839 RMS 0.000014218 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 0.000059695 RMS 0.000009831 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= -1.73D-07 DEPred=-2.73D-07 R= 6.32D-01 Trust test= 6.32D-01 RLast= 3.78D-03 DXMaxT set to 1.90D-01 ITU= 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00221 0.00249 0.00330 0.00758 0.00905 Eigenvalues --- 0.00983 0.01087 0.01208 0.01497 0.01545 Eigenvalues --- 0.01722 0.01741 0.01866 0.01957 0.02015 Eigenvalues --- 0.02021 0.02085 0.02093 0.02115 0.02126 Eigenvalues --- 0.02129 0.02131 0.02160 0.02161 0.02167 Eigenvalues --- 0.02185 0.02189 0.02196 0.02211 0.02223 Eigenvalues --- 0.02227 0.02287 0.02405 0.02440 0.02482 Eigenvalues --- 0.02968 0.04299 0.04416 0.04766 0.05087 Eigenvalues --- 0.05408 0.05520 0.05571 0.05869 0.06048 Eigenvalues --- 0.07089 0.07796 0.07997 0.09691 0.12688 Eigenvalues --- 0.15313 0.15937 0.15977 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16019 0.16056 0.16354 0.17506 Eigenvalues --- 0.18461 0.19027 0.20250 0.22027 0.22141 Eigenvalues --- 0.22326 0.22883 0.23048 0.23108 0.23641 Eigenvalues --- 0.23850 0.24079 0.24417 0.24650 0.24992 Eigenvalues --- 0.24998 0.25011 0.25033 0.25144 0.25650 Eigenvalues --- 0.26520 0.26925 0.28183 0.28637 0.29061 Eigenvalues --- 0.30030 0.31864 0.32262 0.34232 0.34352 Eigenvalues --- 0.34464 0.34635 0.34738 0.34855 0.35245 Eigenvalues --- 0.35297 0.35357 0.35385 0.35423 0.35468 Eigenvalues --- 0.35536 0.35665 0.35810 0.35933 0.35936 Eigenvalues --- 0.37177 0.38111 0.40525 0.41147 0.41855 Eigenvalues --- 0.42416 0.42539 0.44305 0.44776 0.44953 Eigenvalues --- 0.45838 0.46069 0.46216 0.46399 0.46624 Eigenvalues --- 0.47115 0.47467 0.48253 0.49105 0.50604 Eigenvalues --- 0.51007 0.51755 0.52497 0.54187 0.58487 Eigenvalues --- 0.61935 0.63372 1.25438 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.07722562D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61063 0.22323 0.07098 0.06208 0.03307 Iteration 1 RMS(Cart)= 0.00049513 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31602 -0.00001 0.00002 -0.00004 -0.00001 3.31600 R2 3.26482 -0.00001 -0.00001 -0.00001 -0.00002 3.26480 R3 2.57992 -0.00001 -0.00001 0.00000 -0.00002 2.57990 R4 2.55201 0.00003 0.00007 -0.00004 0.00004 2.55205 R5 2.66725 0.00004 0.00005 0.00002 0.00007 2.66732 R6 1.84590 -0.00002 0.00004 -0.00013 -0.00009 1.84581 R7 2.57280 0.00001 0.00000 0.00000 0.00000 2.57280 R8 2.55564 -0.00002 -0.00005 0.00003 -0.00002 2.55562 R9 2.74416 0.00001 0.00002 0.00002 0.00004 2.74421 R10 2.50348 0.00000 0.00001 -0.00001 0.00000 2.50348 R11 2.57696 0.00001 -0.00001 0.00005 0.00003 2.57700 R12 2.50150 0.00003 0.00005 -0.00001 0.00003 2.50153 R13 2.46633 0.00002 -0.00003 0.00005 0.00003 2.46636 R14 2.61945 0.00000 0.00000 -0.00001 0.00000 2.61944 R15 2.19929 0.00002 0.00000 0.00002 0.00002 2.19931 R16 2.04346 0.00000 0.00002 -0.00003 -0.00002 2.04344 R17 2.04208 0.00000 0.00002 -0.00005 -0.00003 2.04205 R18 2.95428 0.00000 -0.00001 0.00000 -0.00001 2.95427 R19 2.06144 0.00000 0.00002 -0.00004 -0.00003 2.06141 R20 2.06045 -0.00001 0.00001 -0.00005 -0.00004 2.06041 R21 2.97985 0.00003 -0.00006 0.00014 0.00008 2.97993 R22 2.89501 -0.00002 -0.00002 0.00002 -0.00001 2.89500 R23 2.91576 0.00000 0.00002 -0.00005 -0.00003 2.91573 R24 2.85479 0.00002 0.00003 -0.00002 0.00001 2.85480 R25 2.06522 0.00000 0.00003 -0.00005 -0.00003 2.06519 R26 2.06354 0.00000 0.00003 -0.00006 -0.00003 2.06351 R27 2.06593 0.00000 0.00003 -0.00007 -0.00004 2.06589 R28 2.06428 -0.00001 0.00001 -0.00006 -0.00005 2.06423 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04038 0.00000 0.00002 -0.00004 -0.00003 2.04036 R31 2.78535 0.00000 -0.00001 0.00002 0.00001 2.78536 R32 2.70727 0.00000 0.00003 -0.00004 -0.00002 2.70725 R33 2.65754 0.00000 -0.00001 0.00002 0.00001 2.65754 R34 2.65611 -0.00001 -0.00003 0.00005 0.00001 2.65613 R35 2.62260 0.00002 0.00003 -0.00001 0.00002 2.62262 R36 2.04986 -0.00001 0.00001 -0.00005 -0.00003 2.04983 R37 2.65669 -0.00001 -0.00002 0.00002 0.00000 2.65669 R38 2.04921 -0.00001 0.00001 -0.00004 -0.00003 2.04918 R39 2.65455 0.00000 -0.00001 0.00002 0.00001 2.65456 R40 2.62491 0.00001 0.00003 -0.00002 0.00001 2.62492 R41 2.04934 -0.00001 0.00000 -0.00003 -0.00003 2.04932 R42 2.04724 0.00000 0.00001 -0.00003 -0.00002 2.04722 R43 2.64446 0.00000 0.00001 -0.00001 0.00000 2.64447 R44 2.64415 -0.00001 0.00001 -0.00003 -0.00002 2.64413 R45 2.62557 -0.00001 -0.00002 0.00001 -0.00001 2.62556 R46 2.04414 0.00000 0.00000 -0.00001 -0.00001 2.04414 R47 2.62498 0.00000 -0.00003 0.00003 0.00001 2.62499 R48 2.63511 0.00001 0.00003 -0.00004 -0.00001 2.63510 R49 2.04808 0.00000 0.00001 -0.00002 -0.00001 2.04806 R50 2.62278 0.00001 0.00000 0.00001 0.00001 2.62279 R51 2.04865 0.00000 0.00001 -0.00004 -0.00002 2.04863 A1 1.55831 0.00000 -0.00002 0.00001 -0.00001 1.55830 A2 1.86611 0.00003 0.00001 0.00013 0.00014 1.86625 A3 1.90945 0.00000 0.00001 0.00000 0.00001 1.90946 A4 2.10744 0.00000 0.00001 -0.00003 -0.00002 2.10741 A5 2.26601 0.00000 -0.00003 0.00004 0.00001 2.26602 A6 1.78592 0.00001 -0.00001 0.00001 0.00000 1.78592 A7 1.78614 -0.00001 -0.00002 0.00000 -0.00002 1.78612 A8 1.96626 0.00001 0.00003 -0.00003 -0.00001 1.96625 A9 2.01251 -0.00001 0.00002 -0.00001 0.00001 2.01252 A10 2.12129 0.00000 0.00000 0.00000 0.00000 2.12129 A11 2.14935 0.00000 -0.00002 0.00001 0.00000 2.14935 A12 1.93074 0.00000 0.00001 0.00000 0.00001 1.93075 A13 2.14584 -0.00001 0.00002 -0.00007 -0.00005 2.14579 A14 2.20656 0.00001 -0.00003 0.00007 0.00005 2.20661 A15 1.97692 0.00000 0.00001 0.00001 0.00002 1.97694 A16 1.89793 -0.00001 -0.00009 0.00006 -0.00002 1.89791 A17 1.85425 0.00000 -0.00005 0.00007 0.00002 1.85427 A18 1.92334 0.00000 0.00004 -0.00009 -0.00005 1.92329 A19 1.91233 0.00001 0.00000 0.00002 0.00003 1.91235 A20 1.89647 0.00000 0.00008 -0.00007 0.00001 1.89648 A21 1.91932 0.00000 -0.00003 0.00004 0.00001 1.91933 A22 1.92316 0.00002 0.00009 0.00003 0.00012 1.92328 A23 1.86774 -0.00001 -0.00005 0.00014 0.00008 1.86783 A24 1.90811 0.00000 -0.00005 0.00003 -0.00002 1.90809 A25 1.91675 -0.00001 0.00005 -0.00016 -0.00012 1.91663 A26 1.92852 0.00000 0.00000 -0.00007 -0.00007 1.92845 A27 1.94841 -0.00001 0.00006 -0.00005 0.00002 1.94843 A28 1.93534 0.00003 0.00011 -0.00005 0.00006 1.93540 A29 1.88122 -0.00001 -0.00010 0.00007 -0.00003 1.88119 A30 1.91088 -0.00001 -0.00008 0.00014 0.00006 1.91094 A31 1.89868 0.00001 0.00002 -0.00004 -0.00002 1.89865 A32 1.88777 -0.00001 -0.00001 -0.00007 -0.00009 1.88768 A33 1.92450 0.00001 -0.00001 0.00007 0.00006 1.92455 A34 1.92591 0.00000 0.00002 -0.00005 -0.00003 1.92587 A35 1.93178 -0.00001 0.00000 -0.00004 -0.00005 1.93173 A36 1.89662 0.00000 -0.00001 0.00003 0.00002 1.89664 A37 1.89507 0.00000 0.00001 0.00001 0.00002 1.89509 A38 1.88905 0.00000 0.00000 -0.00002 -0.00002 1.88903 A39 1.97966 -0.00001 0.00000 0.00001 0.00001 1.97967 A40 2.13652 -0.00003 -0.00010 0.00005 -0.00005 2.13647 A41 2.16667 0.00004 0.00010 -0.00006 0.00003 2.16670 A42 1.93151 0.00001 0.00004 -0.00001 0.00003 1.93153 A43 2.10525 -0.00001 -0.00004 0.00002 -0.00002 2.10522 A44 2.24615 0.00000 0.00001 -0.00001 0.00000 2.24615 A45 1.98897 -0.00001 -0.00004 0.00002 -0.00002 1.98895 A46 2.08754 0.00001 0.00001 0.00002 0.00003 2.08757 A47 2.20659 0.00000 0.00003 -0.00004 -0.00001 2.20658 A48 2.11620 0.00000 0.00000 -0.00002 -0.00002 2.11618 A49 2.09599 0.00000 0.00002 -0.00001 0.00001 2.09600 A50 2.07099 0.00000 -0.00002 0.00003 0.00001 2.07100 A51 2.11069 0.00000 0.00001 -0.00001 0.00000 2.11068 A52 2.09709 0.00000 -0.00001 0.00001 0.00000 2.09710 A53 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 A54 2.09283 0.00000 0.00001 -0.00003 -0.00002 2.09281 A55 2.09967 0.00000 0.00001 -0.00002 -0.00001 2.09966 A56 2.09065 0.00000 -0.00002 0.00004 0.00002 2.09067 A57 2.09593 0.00001 0.00002 -0.00002 0.00000 2.09593 A58 2.09874 -0.00001 0.00001 -0.00004 -0.00004 2.09870 A59 2.08852 0.00000 -0.00002 0.00006 0.00004 2.08855 A60 2.09364 0.00000 0.00001 -0.00004 -0.00003 2.09361 A61 2.09068 0.00000 -0.00001 0.00004 0.00003 2.09071 A62 2.09886 0.00000 0.00000 0.00000 0.00001 2.09886 A63 2.10966 0.00001 0.00001 0.00000 0.00001 2.10967 A64 2.08224 0.00000 0.00000 0.00000 0.00000 2.08224 A65 2.09126 0.00000 -0.00001 0.00000 -0.00001 2.09125 A66 2.10366 0.00000 -0.00003 0.00008 0.00005 2.10371 A67 2.13996 -0.00001 0.00001 -0.00007 -0.00005 2.13991 A68 2.03947 0.00001 0.00001 -0.00001 0.00000 2.03947 A69 2.09441 0.00000 -0.00002 0.00001 -0.00001 2.09440 A70 2.08911 0.00000 0.00002 0.00000 0.00001 2.08912 A71 2.09967 0.00000 0.00000 -0.00001 -0.00001 2.09966 A72 2.06987 0.00000 -0.00002 0.00001 -0.00001 2.06985 A73 2.07473 0.00000 -0.00002 0.00003 0.00001 2.07474 A74 2.13859 0.00000 0.00003 -0.00003 0.00000 2.13859 A75 2.06182 0.00000 -0.00002 0.00002 0.00000 2.06182 A76 2.09934 0.00000 0.00003 -0.00002 0.00001 2.09935 A77 2.12202 0.00000 -0.00001 0.00000 -0.00001 2.12201 A78 2.08038 0.00000 0.00001 -0.00002 -0.00001 2.08037 A79 2.12175 0.00000 -0.00002 0.00001 -0.00001 2.12174 A80 2.08106 0.00000 0.00000 0.00001 0.00002 2.08108 A81 2.08165 -0.00001 0.00001 -0.00006 -0.00005 2.08160 A82 2.04984 0.00001 0.00001 0.00003 0.00004 2.04987 A83 2.15170 0.00000 -0.00002 0.00003 0.00001 2.15171 A84 3.14096 -0.00006 -0.00057 -0.00050 -0.00107 3.13989 A85 3.14426 -0.00005 -0.00032 -0.00120 -0.00153 3.14273 D1 0.00054 -0.00001 -0.00021 0.00031 0.00010 0.00063 D2 3.11554 -0.00001 -0.00028 0.00018 -0.00010 3.11544 D3 0.00622 0.00001 0.00022 -0.00029 -0.00007 0.00615 D4 -3.11196 0.00000 0.00001 -0.00006 -0.00005 -3.11201 D5 1.23068 0.00001 -0.00004 0.00016 0.00012 1.23080 D6 -0.87389 0.00000 -0.00002 0.00008 0.00006 -0.87383 D7 -2.97135 -0.00001 -0.00004 0.00007 0.00003 -2.97132 D8 0.00140 0.00000 0.00004 -0.00009 -0.00005 0.00134 D9 3.11961 0.00000 -0.00016 0.00014 -0.00002 3.11959 D10 -0.00266 0.00000 -0.00004 0.00006 0.00002 -0.00264 D11 -3.13588 0.00000 0.00005 0.00006 0.00011 -3.13576 D12 -3.11809 0.00000 0.00019 -0.00020 -0.00001 -3.11810 D13 0.03188 0.00000 0.00028 -0.00020 0.00008 0.03196 D14 -1.56393 0.00000 -0.00012 0.00020 0.00008 -1.56385 D15 2.57466 0.00000 -0.00012 0.00027 0.00015 2.57481 D16 0.53625 0.00000 -0.00015 0.00028 0.00014 0.53639 D17 1.54894 0.00000 -0.00036 0.00048 0.00012 1.54907 D18 -0.59565 0.00000 -0.00036 0.00055 0.00019 -0.59546 D19 -2.63406 0.00000 -0.00039 0.00057 0.00018 -2.63388 D20 0.00026 0.00000 -0.00003 0.00009 0.00007 0.00033 D21 3.13416 0.00000 -0.00002 0.00004 0.00002 3.13419 D22 -0.00179 0.00000 0.00001 -0.00006 -0.00005 -0.00185 D23 -3.13556 0.00000 0.00000 -0.00001 -0.00001 -3.13557 D24 0.00260 0.00000 0.00002 0.00000 0.00002 0.00261 D25 3.13546 0.00000 -0.00007 0.00000 -0.00008 3.13538 D26 -0.00717 0.00000 0.00015 -0.00024 -0.00010 -0.00727 D27 -3.12164 0.00001 0.00022 -0.00011 0.00011 -3.12153 D28 0.01228 0.00000 0.00003 0.00001 0.00004 0.01232 D29 3.14041 0.00000 -0.00002 0.00011 0.00009 3.14050 D30 0.90774 -0.00001 -0.00015 0.00029 0.00014 0.90788 D31 3.02136 0.00002 -0.00009 0.00037 0.00029 3.02165 D32 -1.14319 0.00000 -0.00009 0.00020 0.00011 -1.14309 D33 3.03822 -0.00002 -0.00022 0.00031 0.00009 3.03831 D34 -1.13134 0.00001 -0.00016 0.00039 0.00023 -1.13111 D35 0.98728 0.00000 -0.00016 0.00022 0.00005 0.98734 D36 -1.15911 -0.00001 -0.00009 0.00018 0.00009 -1.15902 D37 0.95452 0.00001 -0.00003 0.00026 0.00023 0.95475 D38 3.07315 0.00000 -0.00003 0.00009 0.00006 3.07320 D39 -1.05133 0.00000 -0.00014 -0.00001 -0.00015 -1.05148 D40 1.08450 0.00001 -0.00012 0.00010 -0.00001 1.08449 D41 -3.13545 0.00000 -0.00014 0.00003 -0.00011 -3.13556 D42 3.12056 -0.00001 -0.00012 -0.00010 -0.00022 3.12034 D43 -1.02679 -0.00001 -0.00010 0.00001 -0.00009 -1.02688 D44 1.03644 -0.00001 -0.00012 -0.00006 -0.00018 1.03626 D45 1.00907 0.00000 -0.00015 0.00013 -0.00002 1.00905 D46 -3.13828 0.00001 -0.00013 0.00024 0.00012 -3.13817 D47 -1.07505 0.00001 -0.00015 0.00017 0.00002 -1.07503 D48 -0.01509 0.00001 0.00005 0.00012 0.00016 -0.01492 D49 3.14138 0.00001 0.00013 0.00013 0.00026 -3.14154 D50 2.06772 0.00000 0.00000 0.00016 0.00016 2.06788 D51 -1.05899 0.00001 0.00009 0.00017 0.00025 -1.05874 D52 -2.10912 -0.00001 -0.00003 0.00004 0.00001 -2.10911 D53 1.04735 0.00000 0.00005 0.00005 0.00010 1.04745 D54 1.00671 0.00001 -0.00020 0.00024 0.00004 1.00675 D55 3.10207 0.00001 -0.00021 0.00029 0.00008 3.10215 D56 -1.09051 0.00001 -0.00020 0.00021 0.00001 -1.09050 D57 -1.14309 -0.00001 -0.00033 0.00023 -0.00009 -1.14318 D58 0.95227 -0.00001 -0.00034 0.00028 -0.00005 0.95222 D59 3.04288 -0.00002 -0.00032 0.00020 -0.00012 3.04276 D60 3.08048 0.00000 -0.00028 0.00027 -0.00001 3.08047 D61 -1.10735 0.00000 -0.00029 0.00032 0.00003 -1.10731 D62 0.98326 0.00000 -0.00027 0.00023 -0.00004 0.98322 D63 2.35579 0.00000 0.00051 -0.00040 0.00010 2.35590 D64 -0.81528 0.00000 0.00043 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-0.00006 0.00292 D83 0.00778 0.00000 -0.00002 0.00001 -0.00001 0.00776 D84 3.14156 0.00000 0.00001 -0.00003 -0.00002 3.14153 D85 0.00611 0.00000 -0.00001 0.00000 -0.00001 0.00610 D86 3.13835 0.00000 0.00000 0.00000 0.00000 3.13835 D87 -3.11663 0.00000 -0.00002 0.00001 -0.00001 -3.11664 D88 0.01562 0.00000 -0.00001 0.00001 -0.00001 0.01561 D89 3.14046 0.00000 -0.00001 0.00002 0.00001 3.14047 D90 0.00164 0.00000 0.00000 0.00002 0.00001 0.00166 D91 0.00817 0.00000 -0.00002 0.00002 0.00000 0.00818 D92 -3.13065 0.00000 -0.00001 0.00002 0.00001 -3.13064 D93 3.13980 0.00000 0.00001 -0.00003 -0.00001 3.13979 D94 0.00112 0.00000 -0.00001 0.00000 0.00000 0.00112 D95 -0.00457 0.00000 0.00001 -0.00003 -0.00002 -0.00459 D96 3.13994 0.00000 -0.00001 0.00001 -0.00001 3.13993 D97 -0.00022 0.00000 0.00000 0.00002 0.00002 -0.00020 D98 -3.13396 0.00000 -0.00002 0.00005 0.00003 -3.13393 D99 3.13845 0.00000 0.00002 -0.00002 0.00001 3.13845 D100 0.00471 0.00000 0.00000 0.00002 0.00002 0.00472 D101 -3.12829 0.00000 0.00005 0.00001 0.00006 -3.12823 D102 0.01037 0.00000 0.00004 0.00008 0.00013 0.01050 D103 -0.00075 0.00000 -0.00003 0.00000 -0.00003 -0.00078 D104 3.13792 0.00000 -0.00004 0.00007 0.00003 3.13795 D105 -0.01164 0.00000 -0.00009 0.00004 -0.00005 -0.01168 D106 3.12806 0.00000 -0.00003 -0.00001 -0.00003 3.12803 D107 -3.13886 0.00000 -0.00001 0.00005 0.00004 -3.13882 D108 0.00083 0.00000 0.00006 0.00000 0.00006 0.00090 D109 -3.14111 0.00000 0.00000 0.00000 0.00000 -3.14111 D110 0.00022 0.00000 -0.00001 -0.00003 -0.00003 0.00018 D111 0.00343 0.00000 0.00000 -0.00007 -0.00007 0.00337 D112 -3.13843 0.00000 0.00000 -0.00010 -0.00010 -3.13853 D113 -3.14158 0.00000 0.00002 0.00002 0.00004 -3.14154 D114 -0.00069 0.00000 0.00001 -0.00001 -0.00001 -0.00070 D115 0.00028 0.00000 0.00003 0.00004 0.00007 0.00035 D116 3.14117 0.00000 0.00001 0.00001 0.00002 3.14119 D117 -0.00021 0.00000 -0.00001 -0.00004 -0.00004 -0.00026 D118 -3.14083 0.00000 -0.00001 -0.00005 -0.00005 -3.14089 D119 -3.14109 0.00000 0.00001 0.00000 0.00001 -3.14108 D120 0.00148 0.00000 0.00001 -0.00002 -0.00001 0.00147 D121 3.13937 0.00000 0.00002 -0.00003 -0.00001 3.13937 D122 -0.00036 0.00000 -0.00004 0.00001 -0.00002 -0.00038 D123 -0.00317 0.00000 0.00003 -0.00002 0.00000 -0.00317 D124 3.14028 0.00000 -0.00004 0.00002 -0.00001 3.14027 Item Value Threshold Converged? Maximum Force 0.000060 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.003028 0.000006 NO RMS Displacement 0.000495 0.000004 NO Predicted change in Energy=-9.931074D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976461 7.972371 6.696565 2 9 0 -2.018478 10.810462 2.783675 3 9 0 2.365791 9.377309 -0.104000 4 8 0 1.105118 8.435132 4.444051 5 7 0 1.123605 11.228335 5.091065 6 7 0 2.129760 10.951058 5.965345 7 7 0 2.712689 12.668434 4.597816 8 7 0 -0.485860 7.370420 6.501171 9 7 0 3.756087 4.178740 12.019513 10 6 0 3.052032 11.839540 5.626128 11 6 0 1.495203 12.251136 4.288125 12 6 0 -0.102058 10.449555 5.098528 13 6 0 -0.046070 9.200768 4.159694 14 6 0 -1.344263 8.330771 4.370513 15 6 0 -1.358368 7.096355 3.444941 16 6 0 -1.465612 7.883920 5.808495 17 6 0 -2.188757 7.269267 8.064031 18 6 0 -0.866935 7.021011 7.787291 19 6 0 2.976243 4.663270 11.304279 20 6 0 0.122016 6.424655 8.703185 21 6 0 -0.118833 6.346741 10.086525 22 6 0 0.809893 5.769234 10.940942 23 6 0 2.014256 5.258975 10.425583 24 6 0 2.269911 5.339561 9.046662 25 6 0 1.331997 5.916447 8.199922 26 6 0 0.065373 9.652882 2.700206 27 6 0 1.180490 9.302778 1.930636 28 6 0 1.277665 9.732172 0.612843 29 6 0 0.299711 10.510507 0.006745 30 6 0 -0.817226 10.868023 0.761124 31 6 0 -0.911321 10.437613 2.077259 32 1 0 4.000123 11.896185 6.143061 33 1 0 0.856346 12.653266 3.514908 34 1 0 0.961395 8.018439 5.315702 35 1 0 -2.207975 8.957402 4.134592 36 1 0 -2.739198 7.062479 8.969584 37 1 0 -1.032167 6.756283 10.504521 38 1 0 0.614972 5.717263 12.006391 39 1 0 3.198954 4.947991 8.647178 40 1 0 1.528307 5.971027 7.135911 41 1 0 1.965210 8.699888 2.367483 42 1 0 0.413028 10.825633 -1.024008 43 1 0 -1.613917 11.473256 0.343721 44 1 0 -0.931300 11.098335 4.813216 45 1 0 -0.251179 10.125483 6.128840 46 1 0 -0.470976 6.483905 3.617630 47 1 0 -2.246198 6.487884 3.636389 48 1 0 -1.372390 7.400850 2.395987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927800 0.000000 3 F 8.761347 5.441912 0.000000 4 O 4.684790 4.260973 4.812667 0.000000 5 N 5.476265 3.920632 5.653143 2.867220 0.000000 6 N 5.956573 5.229787 6.274500 3.113537 1.361468 7 N 7.669694 5.396954 5.749688 4.530870 2.200539 8 N 2.569751 5.291747 7.469123 2.810082 4.411607 9 N 9.383636 12.752492 13.264148 9.084720 10.228887 10 C 7.241793 5.903271 6.274382 4.096068 2.092533 11 C 6.641099 4.084711 5.320485 3.839058 1.352376 12 C 4.117324 3.026791 5.857157 2.437932 1.452173 13 C 4.065940 2.893948 4.901768 1.411486 2.519249 14 C 2.864096 3.020181 5.906014 2.452705 3.873686 15 C 3.736134 3.829831 5.627352 2.976459 5.093444 16 C 1.754753 4.244979 7.201907 2.962127 4.289972 17 C 1.727656 6.360127 9.586682 5.031213 5.956886 18 C 2.558294 6.381392 8.847323 4.131099 5.378982 19 C 8.222887 11.633396 12.358950 8.049272 9.226937 20 C 4.002813 7.671872 9.556108 4.811312 6.093105 21 C 4.722345 8.767274 10.918082 6.139784 7.094239 22 C 6.099592 9.997734 11.723045 7.028781 8.007575 23 C 6.795244 10.270380 11.311781 6.833245 8.055035 24 C 6.322900 9.356605 10.002361 5.667745 7.185988 25 C 5.004969 8.031986 9.055464 4.527893 6.158293 26 C 5.296014 2.385245 3.637504 2.367485 3.052559 27 C 6.462532 3.637882 2.355894 2.660028 3.701259 28 C 7.629297 4.091427 1.350485 4.048486 4.724057 29 C 7.869507 3.629781 2.359044 4.964428 5.200422 30 C 6.948134 2.353090 3.619705 4.814387 4.758681 31 C 5.628518 1.365224 4.076959 3.698332 3.721450 32 H 8.023430 6.977667 6.931201 4.821471 3.134817 33 H 6.835506 3.492169 5.109483 4.326413 2.141525 34 H 4.173202 4.804810 5.761252 0.976762 3.221832 35 H 2.850363 2.301025 6.249906 3.368251 4.143839 36 H 2.459840 7.268582 10.665331 6.094537 6.878845 37 H 4.445185 8.776140 11.443627 6.641973 7.345209 38 H 6.795451 10.859753 12.771957 8.050841 8.857333 39 H 7.147554 9.796471 9.843584 5.848981 7.509709 40 H 4.948872 7.412272 8.044902 3.673828 5.655480 41 H 6.609868 4.527418 2.593760 2.263182 3.810413 42 H 8.901517 4.517842 2.599488 6.007758 6.169377 43 H 7.380471 2.560535 4.520124 5.782392 5.485552 44 H 4.183461 2.320316 6.165367 3.372823 2.077675 45 H 3.519286 3.844824 6.801220 2.745058 2.045309 46 H 4.239437 4.670047 5.501778 2.640895 5.217596 47 H 3.478745 4.411764 6.603766 3.959218 5.995292 48 H 4.625435 3.491874 4.912263 3.376736 5.305004 6 7 8 9 10 6 N 0.000000 7 N 2.271414 0.000000 8 N 4.466491 6.474753 0.000000 9 N 9.228336 11.324539 7.657221 0.000000 10 C 1.324784 1.363688 5.766750 10.002945 0.000000 11 C 2.214934 1.323752 5.713455 11.403926 2.093652 12 C 2.446199 3.618970 3.405258 10.104872 3.486934 13 C 3.325376 4.452798 3.004347 10.072434 4.325711 14 C 4.634461 5.943555 2.489745 10.087623 5.763283 15 C 5.777388 6.996477 3.190129 10.401607 6.834252 16 C 4.728492 6.466492 1.305142 8.920271 6.007436 17 C 6.050592 8.074022 2.313573 7.780641 7.368625 18 C 5.267346 7.408093 1.386149 6.882045 6.576256 19 C 8.291986 10.446471 6.510351 1.163824 9.151283 20 C 5.658191 7.908882 2.472418 5.408201 6.882895 21 C 6.575716 8.837831 3.746651 4.842693 7.753732 22 C 7.304103 9.563203 4.894317 3.517534 8.373951 23 C 7.232349 9.452554 5.109774 2.596439 8.210699 24 C 6.403364 8.584910 4.265934 3.520521 7.386575 25 C 5.565705 7.776298 2.881735 4.846144 6.683260 26 C 4.075303 4.438780 4.467754 11.420906 4.718329 27 C 4.460585 4.559509 5.234551 11.604952 4.857416 28 C 5.555270 5.153731 6.584854 12.926535 5.720350 29 C 6.248846 5.617566 7.256365 14.012295 6.396801 30 C 5.981266 5.515613 6.729871 13.871302 6.291524 31 C 4.962763 4.946031 5.399971 12.641464 5.501640 32 H 2.103118 2.154446 6.382385 9.703154 1.081344 33 H 3.244031 2.149169 6.215122 12.351291 3.152846 34 H 3.222944 5.020443 1.979851 8.215514 4.366685 35 H 5.112951 6.180556 3.329398 10.980785 6.180540 36 H 6.917605 8.958916 3.356400 7.733482 8.218111 37 H 6.942480 9.157873 4.086860 5.645025 8.143641 38 H 8.135197 10.373340 5.852538 3.497689 9.172202 39 H 6.661248 8.731496 4.904219 3.503539 7.526073 40 H 5.150988 7.259473 2.533390 5.659052 6.248249 41 H 4.247288 4.613293 4.986242 10.807854 4.653748 42 H 7.198191 6.347382 8.329155 15.016347 7.226110 43 H 6.774250 6.184278 7.484648 14.777382 7.057554 44 H 3.274015 3.973696 4.116426 11.035539 4.132450 45 H 2.525307 4.194657 2.789996 9.280192 3.755251 46 H 5.677239 7.024591 3.016776 9.683671 6.717773 47 H 6.670305 7.982111 3.476296 10.565810 7.789128 48 H 6.132646 7.020211 4.199928 11.370819 7.050623 11 12 13 14 15 11 C 0.000000 12 C 2.540412 0.000000 13 C 3.420052 1.563333 0.000000 14 C 4.841344 2.561703 1.576910 0.000000 15 C 5.951940 3.944187 2.580998 1.542940 0.000000 16 C 5.490949 2.990955 2.543174 1.510694 2.493622 17 C 7.255897 4.823147 4.854446 3.934722 4.696322 18 C 6.721462 4.423730 4.310988 3.690214 4.370719 19 C 10.440096 9.025984 8.987122 8.955135 9.299352 20 C 7.438163 5.407733 5.327135 4.955330 5.503803 21 C 8.431396 6.458598 6.578609 6.173399 6.797721 22 C 9.313683 7.541277 7.648100 7.373764 7.915342 23 C 9.318161 7.732944 7.684012 7.574923 7.967429 24 C 8.426964 6.879393 6.644934 6.623893 6.901451 25 C 7.446951 5.676639 5.386026 5.258869 5.589284 26 C 3.364049 2.532720 1.531970 2.554403 3.019519 27 C 3.788088 3.604937 2.546283 3.643099 3.688796 28 C 4.460964 4.747593 3.822933 4.791504 4.681557 29 C 4.773804 5.107973 4.368291 5.147462 5.121215 30 C 4.438475 4.415841 3.863250 4.443322 4.660599 31 C 3.737399 3.127797 2.571960 3.144080 3.637913 32 H 3.137101 4.473442 5.250781 6.664576 7.683206 33 H 1.080607 2.877974 3.626272 4.925313 5.982400 34 H 4.388233 2.662409 1.936296 2.511372 3.119501 35 H 4.958405 2.755100 2.175705 1.092852 2.158923 36 H 8.171192 5.780300 5.912720 4.970499 5.694692 37 H 8.673211 6.612875 6.870569 6.340542 7.075290 38 H 10.150760 8.404004 8.610600 8.305158 8.893503 39 H 8.674101 7.331903 6.982393 7.097456 7.242094 40 H 6.895705 5.183264 4.665593 4.633300 4.818974 41 H 4.064620 3.846237 2.740101 3.885999 3.844269 42 H 5.605526 6.155664 5.451764 6.197844 6.084148 43 H 5.082326 5.093316 4.709989 5.114976 5.370301 44 H 2.737259 1.090853 2.193509 2.833009 4.250931 45 H 3.310058 1.090322 2.185109 2.739989 4.195807 46 H 6.129957 4.249180 2.802806 2.177240 1.091962 47 H 6.902022 4.736034 3.531876 2.179141 1.093221 48 H 5.943782 4.267560 2.847717 2.182726 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.447075 0.000000 18 C 2.240236 1.373110 0.000000 19 C 7.765713 6.630811 5.718231 0.000000 20 C 3.609604 2.541960 1.473949 4.244382 0.000000 21 C 4.741126 3.037454 2.510135 3.727800 1.406311 22 C 5.999319 4.417988 3.784734 2.459318 2.431113 23 C 6.349592 5.223363 4.285629 1.432617 2.811768 24 C 5.560002 4.956718 3.775327 2.460306 2.430815 25 C 4.173307 3.774162 2.495121 3.729749 1.405561 26 C 3.890322 6.287554 5.802963 10.363372 6.816188 27 C 4.904366 7.287354 6.610508 10.612019 7.434472 28 C 6.159254 8.579171 7.963818 11.953482 8.816395 29 C 6.608754 9.034266 8.606656 12.999549 9.610090 30 C 5.899257 8.256185 8.010555 12.808102 9.148881 31 C 4.555295 6.892873 6.654292 11.558291 7.815018 32 H 6.788554 7.962458 7.082307 8.944359 7.178551 33 H 5.779160 7.678191 7.276348 11.358182 8.139598 34 H 2.480182 4.247120 3.232089 7.154008 3.836632 35 H 2.122598 4.276758 4.346287 9.834638 5.719765 36 H 3.505605 1.079710 2.214702 6.623690 2.943524 37 H 4.848927 2.748971 2.735091 4.592131 2.164931 38 H 6.887462 5.080533 4.657962 2.679452 3.413880 39 H 6.199676 5.895406 4.644165 2.681576 3.413388 40 H 3.792722 4.045169 2.695170 4.602395 2.154014 41 H 4.927161 7.193941 6.341450 9.858133 6.979625 42 H 7.672423 10.099974 9.682584 14.018968 10.680430 43 H 6.539808 8.809492 8.705584 13.695959 9.918793 44 H 3.407130 5.177911 5.047161 9.940466 6.171274 45 H 2.569450 3.956911 3.573144 8.187624 4.523566 46 H 2.783745 4.830946 4.222716 8.618735 5.120353 47 H 2.697457 4.496428 4.406424 9.455138 5.593286 48 H 3.447790 5.728044 5.428251 10.284095 6.554917 21 22 23 24 25 21 C 0.000000 22 C 1.387831 0.000000 23 C 2.418318 1.405862 0.000000 24 C 2.793175 2.429932 1.404734 0.000000 25 C 2.418540 2.794183 2.418949 1.389046 0.000000 26 C 8.094580 9.140392 9.098683 7.983874 6.768468 27 C 8.771826 9.685499 9.445191 8.217771 7.127001 28 C 10.156870 11.072187 10.809345 9.560800 8.492731 29 C 10.913941 11.928815 11.792813 10.599079 9.449823 30 C 10.387149 11.501038 11.527380 10.428061 9.190919 31 C 9.028379 10.164705 10.250454 9.202334 7.934760 32 H 7.956950 8.410516 8.144706 7.376575 6.863443 33 H 9.160207 10.126107 10.186939 9.278403 8.219509 34 H 5.169354 6.060132 5.902037 4.775842 3.588097 35 H 6.826828 8.099281 8.431024 7.567607 6.189162 36 H 2.937031 4.260843 5.288466 5.297694 4.298883 37 H 1.084723 2.134927 3.395416 3.877651 3.406725 38 H 2.149557 1.084378 2.160318 3.411961 3.878531 39 H 3.877619 3.412243 2.159386 1.084451 2.150226 40 H 3.400052 3.877512 3.400751 2.144691 1.083344 41 H 8.334516 9.133877 8.762150 7.483053 6.493524 42 H 11.991135 12.995565 12.831397 11.617375 10.489304 43 H 11.110295 12.276474 12.386479 11.333469 10.063619 44 H 7.144617 8.305426 8.618184 7.831558 6.591226 45 H 5.473544 6.577166 6.875834 6.146107 4.950940 46 H 6.479924 7.468753 7.350174 6.188406 4.956825 47 H 6.793369 7.950638 8.108935 7.140374 5.827165 48 H 7.863010 8.968878 8.973929 7.857910 6.572885 26 27 28 29 30 26 C 0.000000 27 C 1.399392 0.000000 28 C 2.415165 1.389389 0.000000 29 C 2.836400 2.436337 1.389084 0.000000 30 C 2.452669 2.794391 2.387617 1.394437 0.000000 31 C 1.399212 2.384329 2.726503 2.399779 1.387919 32 H 5.689281 5.693911 6.532843 7.298461 7.295836 33 H 3.208066 3.720317 4.139117 4.148309 3.683920 34 H 3.211710 3.627148 5.015356 5.901970 5.659311 35 H 2.776557 4.056896 5.015244 5.073435 4.118852 36 H 7.340362 8.362397 9.648708 10.072554 9.249592 37 H 8.396560 9.213685 10.584731 11.228152 10.577636 38 H 10.119103 10.709648 12.098413 12.925404 12.451408 39 H 8.204987 8.255320 9.546218 10.677279 10.647363 40 H 5.947412 6.190026 7.533887 8.540570 8.373769 41 H 2.151345 1.081710 2.148742 3.409591 3.875971 42 H 3.919946 3.411453 2.150009 1.083788 2.168414 43 H 3.418595 3.877884 3.386007 2.168504 1.084088 44 H 2.747272 3.999119 4.938528 4.996308 4.060235 45 H 3.475499 4.511257 5.737446 6.158878 5.448317 46 H 3.342417 3.676864 4.757912 5.463147 5.244045 47 H 4.029517 4.751359 5.664349 5.986440 5.430905 48 H 2.689118 3.217309 3.954422 4.263140 3.873277 31 32 33 34 35 31 C 0.000000 32 H 6.540678 0.000000 33 H 3.178145 4.166976 0.000000 34 H 4.454995 4.995529 4.973481 0.000000 35 H 2.846920 7.156178 4.840815 3.510211 0.000000 36 H 7.889031 8.761986 8.598740 5.287636 5.220161 37 H 9.197039 8.412186 9.337857 5.700102 6.841304 38 H 11.099501 9.166077 10.966844 7.083836 8.968431 39 H 9.497060 7.428989 9.549831 5.053025 8.103931 40 H 7.175802 6.496393 7.629909 2.797578 5.646783 41 H 3.373181 5.349035 4.263258 3.188105 4.539214 42 H 3.394454 8.085803 4.913098 6.955068 6.080386 43 H 2.138072 8.082614 4.189397 6.579406 4.588368 44 H 2.814678 5.169525 2.701683 3.649732 2.583414 45 H 4.116858 4.605340 3.801176 2.563428 3.028282 46 H 4.265964 7.460650 6.311367 2.699986 3.066367 47 H 4.451195 8.634214 6.903077 3.930819 2.519561 48 H 3.088058 7.944337 5.814389 3.788496 2.478669 36 37 38 39 40 36 H 0.000000 37 H 2.315975 0.000000 38 H 4.720408 2.459318 0.000000 39 H 6.311628 4.962059 4.307325 0.000000 40 H 4.771291 4.303508 4.961869 2.474186 0.000000 41 H 8.270448 8.886690 10.179771 7.418452 5.511395 42 H 11.134170 12.310775 13.997411 11.655038 9.560090 43 H 9.753293 11.217402 13.195350 11.605611 9.288807 44 H 6.068940 7.159228 9.115298 8.341762 6.142790 45 H 4.862310 5.577457 7.397853 6.712069 4.630363 46 H 5.841488 6.915084 8.493428 6.412782 4.079028 47 H 5.386666 6.979766 8.879024 7.558370 5.173072 48 H 6.722710 8.141224 9.957104 8.123490 5.738058 41 42 43 44 45 41 H 0.000000 42 H 4.293050 0.000000 43 H 4.959570 2.529546 0.000000 44 H 4.485971 5.996230 4.536840 0.000000 45 H 4.592658 7.217660 6.094354 1.771969 0.000000 46 H 3.522563 6.416921 6.076053 4.788976 4.428947 47 H 4.923316 6.899772 6.007943 4.936612 4.839890 48 H 3.581604 5.158801 4.566686 4.439477 4.755516 46 47 48 46 H 0.000000 47 H 1.775326 0.000000 48 H 1.773625 1.770775 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): 0.2276111 0.0713022 0.0647587 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 3103.3356339374 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000319 -0.000076 0.000161 Rot= 1.000000 0.000004 0.000006 -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= 40870443. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1402 615. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2859 2427. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427058 A.U. after 7 cycles NFock= 7 Conv=0.62D-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 0.000004149 0.000018694 0.000008062 2 9 -0.000003217 0.000002368 -0.000007992 3 9 0.000014586 -0.000003084 -0.000009312 4 8 0.000004368 0.000009589 -0.000032056 5 7 -0.000011773 0.000015872 -0.000008500 6 7 0.000006371 0.000002155 -0.000006618 7 7 0.000012823 0.000002296 0.000000216 8 7 -0.000007938 0.000007926 0.000013773 9 7 -0.000004684 -0.000025922 -0.000015179 10 6 -0.000001447 -0.000003126 0.000009799 11 6 -0.000009381 -0.000019568 0.000011665 12 6 -0.000005876 -0.000014849 0.000004664 13 6 -0.000009601 0.000011357 -0.000002118 14 6 -0.000000363 -0.000005793 -0.000000563 15 6 0.000001465 0.000005298 0.000004068 16 6 0.000010650 -0.000025040 -0.000005979 17 6 -0.000003529 -0.000016748 -0.000018144 18 6 0.000008489 0.000008721 0.000005109 19 6 0.000011464 0.000044906 0.000035198 20 6 0.000005651 -0.000001488 -0.000001997 21 6 0.000001297 0.000004084 -0.000016386 22 6 0.000015383 -0.000011990 0.000000225 23 6 -0.000008548 -0.000018066 -0.000015977 24 6 -0.000003300 -0.000005297 0.000008502 25 6 -0.000018625 0.000007694 0.000004606 26 6 0.000003501 -0.000010076 0.000005149 27 6 0.000003025 0.000000211 -0.000001448 28 6 -0.000019893 0.000006359 0.000015655 29 6 0.000011850 -0.000005485 -0.000002790 30 6 -0.000000001 -0.000001458 0.000005681 31 6 -0.000003748 0.000005672 0.000009971 32 1 0.000006261 0.000002088 0.000002346 33 1 -0.000006592 0.000003139 -0.000003878 34 1 -0.000004575 -0.000001589 0.000008393 35 1 0.000001318 0.000009536 -0.000001788 36 1 -0.000004642 -0.000003624 0.000003781 37 1 -0.000005602 0.000002441 0.000000187 38 1 0.000001285 -0.000003063 0.000002316 39 1 0.000000818 -0.000001696 0.000001052 40 1 -0.000000883 0.000002426 -0.000007290 41 1 0.000003946 -0.000003071 0.000002186 42 1 0.000000171 0.000002319 -0.000003206 43 1 -0.000002977 0.000003328 -0.000002154 44 1 0.000004886 0.000008663 -0.000004453 45 1 0.000005640 0.000000702 0.000007918 46 1 0.000006435 -0.000004149 0.000000465 47 1 -0.000007932 -0.000006426 0.000001639 48 1 -0.000000707 0.000003766 -0.000004800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044906 RMS 0.000009941 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 0.000045865 RMS 0.000006586 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= -4.42D-08 DEPred=-9.93D-08 R= 4.45D-01 Trust test= 4.45D-01 RLast= 2.19D-03 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00225 0.00242 0.00349 0.00727 0.00907 Eigenvalues --- 0.00958 0.01081 0.01214 0.01529 0.01550 Eigenvalues --- 0.01736 0.01794 0.01853 0.02011 0.02020 Eigenvalues --- 0.02084 0.02092 0.02113 0.02121 0.02129 Eigenvalues --- 0.02130 0.02154 0.02157 0.02161 0.02168 Eigenvalues --- 0.02188 0.02194 0.02203 0.02219 0.02225 Eigenvalues --- 0.02285 0.02379 0.02439 0.02469 0.02841 Eigenvalues --- 0.03204 0.04296 0.04413 0.05082 0.05371 Eigenvalues --- 0.05493 0.05561 0.05722 0.05964 0.06507 Eigenvalues --- 0.07213 0.07923 0.08117 0.09728 0.12650 Eigenvalues --- 0.15070 0.15839 0.15975 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16021 0.16100 0.16558 0.17491 Eigenvalues --- 0.18499 0.19058 0.20200 0.22024 0.22140 Eigenvalues --- 0.22374 0.22764 0.23064 0.23310 0.23659 Eigenvalues --- 0.23757 0.24105 0.24430 0.24695 0.24928 Eigenvalues --- 0.25000 0.25013 0.25018 0.25166 0.25768 Eigenvalues --- 0.26652 0.27696 0.28141 0.28614 0.29100 Eigenvalues --- 0.29965 0.31828 0.31911 0.34089 0.34341 Eigenvalues --- 0.34483 0.34618 0.34763 0.34860 0.35175 Eigenvalues --- 0.35297 0.35351 0.35386 0.35424 0.35469 Eigenvalues --- 0.35557 0.35660 0.35805 0.35933 0.36097 Eigenvalues --- 0.37135 0.38056 0.40564 0.41155 0.41854 Eigenvalues --- 0.42409 0.42694 0.44550 0.44809 0.45019 Eigenvalues --- 0.45876 0.45988 0.46206 0.46417 0.46688 Eigenvalues --- 0.47040 0.47490 0.48254 0.49330 0.50127 Eigenvalues --- 0.50657 0.51707 0.52377 0.54206 0.58525 Eigenvalues --- 0.61751 0.63166 1.25244 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.76529001D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53050 0.30154 0.08597 0.04272 0.03927 Iteration 1 RMS(Cart)= 0.00031844 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31600 0.00000 0.00002 -0.00001 0.00001 3.31601 R2 3.26480 0.00000 0.00001 -0.00003 -0.00002 3.26478 R3 2.57990 0.00000 0.00001 -0.00001 -0.00001 2.57989 R4 2.55205 0.00002 0.00000 0.00003 0.00004 2.55208 R5 2.66732 -0.00001 -0.00002 0.00004 0.00002 2.66734 R6 1.84581 0.00001 0.00008 -0.00008 -0.00001 1.84580 R7 2.57280 0.00001 0.00000 0.00001 0.00001 2.57281 R8 2.55562 -0.00002 -0.00001 -0.00002 -0.00003 2.55559 R9 2.74421 0.00000 -0.00003 0.00004 0.00001 2.74422 R10 2.50348 0.00000 0.00001 -0.00001 0.00000 2.50348 R11 2.57700 0.00000 -0.00002 0.00003 0.00001 2.57701 R12 2.50153 0.00002 0.00000 0.00003 0.00003 2.50156 R13 2.46636 0.00000 -0.00003 0.00002 0.00000 2.46636 R14 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R15 2.19931 0.00000 -0.00001 0.00001 0.00000 2.19931 R16 2.04344 0.00001 0.00002 -0.00001 0.00001 2.04345 R17 2.04205 0.00001 0.00003 -0.00002 0.00001 2.04206 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06141 0.00000 0.00003 -0.00003 0.00000 2.06141 R20 2.06041 0.00001 0.00003 -0.00003 0.00000 2.06041 R21 2.97993 0.00000 -0.00007 0.00006 -0.00001 2.97992 R22 2.89500 -0.00001 -0.00001 -0.00001 -0.00002 2.89498 R23 2.91573 0.00000 0.00002 -0.00002 0.00000 2.91573 R24 2.85480 0.00001 0.00001 0.00001 0.00002 2.85481 R25 2.06519 0.00000 0.00003 -0.00002 0.00001 2.06520 R26 2.06351 0.00001 0.00003 -0.00003 0.00001 2.06352 R27 2.06589 0.00001 0.00004 -0.00003 0.00001 2.06590 R28 2.06423 0.00001 0.00003 -0.00003 0.00000 2.06423 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04036 0.00001 0.00002 -0.00002 0.00001 2.04036 R31 2.78536 0.00000 -0.00001 0.00001 0.00000 2.78536 R32 2.70725 0.00001 0.00002 -0.00001 0.00001 2.70726 R33 2.65754 -0.00001 -0.00001 0.00000 -0.00001 2.65754 R34 2.65613 -0.00001 -0.00002 0.00000 -0.00002 2.65611 R35 2.62262 0.00002 0.00001 0.00002 0.00002 2.62264 R36 2.04983 0.00001 0.00003 -0.00002 0.00000 2.04983 R37 2.65669 -0.00001 -0.00001 0.00000 -0.00002 2.65668 R38 2.04918 0.00000 0.00002 -0.00002 0.00000 2.04918 R39 2.65456 0.00000 -0.00001 0.00001 0.00000 2.65456 R40 2.62492 0.00001 0.00001 0.00001 0.00002 2.62494 R41 2.04932 0.00000 0.00002 -0.00002 -0.00001 2.04931 R42 2.04722 0.00001 0.00002 -0.00001 0.00001 2.04723 R43 2.64447 0.00000 0.00000 0.00000 0.00001 2.64447 R44 2.64413 0.00001 0.00001 -0.00001 0.00000 2.64413 R45 2.62556 -0.00001 0.00000 -0.00001 -0.00001 2.62555 R46 2.04414 0.00001 0.00001 0.00000 0.00001 2.04414 R47 2.62499 -0.00001 -0.00001 0.00001 -0.00001 2.62498 R48 2.63510 0.00001 0.00002 -0.00001 0.00001 2.63512 R49 2.04806 0.00000 0.00001 -0.00001 0.00000 2.04807 R50 2.62279 0.00000 0.00000 0.00001 0.00001 2.62279 R51 2.04863 0.00000 0.00002 -0.00002 0.00000 2.04863 A1 1.55830 0.00000 0.00000 -0.00001 -0.00001 1.55829 A2 1.86625 -0.00001 -0.00006 0.00007 0.00001 1.86627 A3 1.90946 0.00000 -0.00001 0.00000 -0.00001 1.90946 A4 2.10741 0.00000 0.00002 -0.00002 0.00000 2.10741 A5 2.26602 0.00000 -0.00001 0.00002 0.00001 2.26603 A6 1.78592 0.00001 0.00001 0.00001 0.00002 1.78594 A7 1.78612 0.00000 0.00001 -0.00001 0.00000 1.78612 A8 1.96625 0.00000 0.00002 -0.00001 0.00001 1.96626 A9 2.01252 -0.00001 -0.00001 -0.00001 -0.00002 2.01250 A10 2.12129 0.00001 0.00001 0.00001 0.00002 2.12131 A11 2.14935 0.00000 0.00000 0.00000 0.00000 2.14935 A12 1.93075 0.00000 0.00000 0.00001 0.00000 1.93075 A13 2.14579 0.00000 0.00003 -0.00005 -0.00002 2.14578 A14 2.20661 0.00000 -0.00003 0.00005 0.00001 2.20662 A15 1.97694 0.00000 -0.00001 0.00000 -0.00001 1.97693 A16 1.89791 -0.00001 -0.00003 -0.00003 -0.00006 1.89784 A17 1.85427 0.00000 -0.00003 0.00001 -0.00002 1.85425 A18 1.92329 0.00000 0.00004 -0.00003 0.00001 1.92329 A19 1.91235 0.00000 0.00000 0.00003 0.00003 1.91239 A20 1.89648 0.00000 0.00003 0.00002 0.00005 1.89653 A21 1.91933 0.00000 -0.00001 0.00001 0.00000 1.91933 A22 1.92328 0.00000 -0.00002 0.00006 0.00004 1.92332 A23 1.86783 -0.00002 -0.00006 -0.00001 -0.00007 1.86776 A24 1.90809 -0.00001 -0.00001 0.00000 0.00000 1.90809 A25 1.91663 0.00001 0.00007 -0.00005 0.00002 1.91665 A26 1.92845 0.00001 0.00003 -0.00001 0.00002 1.92846 A27 1.94843 0.00000 0.00002 0.00000 0.00002 1.94845 A28 1.93540 0.00001 0.00002 0.00003 0.00005 1.93545 A29 1.88119 -0.00001 -0.00003 -0.00003 -0.00006 1.88113 A30 1.91094 -0.00001 -0.00007 0.00006 -0.00001 1.91093 A31 1.89865 0.00000 0.00002 -0.00001 0.00001 1.89866 A32 1.88768 0.00000 0.00004 -0.00006 -0.00002 1.88766 A33 1.92455 0.00000 -0.00003 0.00005 0.00001 1.92456 A34 1.92587 0.00000 0.00003 -0.00003 0.00000 1.92587 A35 1.93173 0.00000 0.00002 -0.00004 -0.00002 1.93171 A36 1.89664 0.00000 -0.00001 0.00002 0.00000 1.89665 A37 1.89509 0.00000 -0.00001 0.00002 0.00001 1.89510 A38 1.88903 0.00000 0.00001 -0.00001 0.00000 1.88903 A39 1.97967 0.00000 -0.00001 0.00000 0.00000 1.97967 A40 2.13647 -0.00002 -0.00002 -0.00005 -0.00007 2.13640 A41 2.16670 0.00002 0.00003 0.00005 0.00007 2.16678 A42 1.93153 0.00000 0.00000 0.00002 0.00002 1.93155 A43 2.10522 0.00000 0.00000 -0.00001 -0.00002 2.10521 A44 2.24615 0.00000 0.00000 0.00000 0.00000 2.24615 A45 1.98895 0.00000 -0.00001 -0.00001 -0.00002 1.98893 A46 2.08757 0.00000 -0.00001 0.00002 0.00001 2.08758 A47 2.20658 0.00000 0.00002 -0.00001 0.00001 2.20659 A48 2.11618 0.00000 0.00001 -0.00001 0.00000 2.11618 A49 2.09600 0.00000 0.00000 0.00000 0.00001 2.09601 A50 2.07100 0.00000 -0.00001 0.00001 -0.00001 2.07099 A51 2.11068 0.00000 0.00001 0.00000 0.00001 2.11069 A52 2.09710 0.00000 -0.00001 0.00000 -0.00001 2.09709 A53 2.07525 0.00000 0.00000 0.00000 0.00000 2.07525 A54 2.09281 0.00000 0.00002 -0.00002 0.00000 2.09281 A55 2.09966 0.00000 0.00001 0.00000 0.00001 2.09967 A56 2.09067 0.00000 -0.00003 0.00002 -0.00001 2.09067 A57 2.09593 0.00000 0.00001 -0.00001 0.00000 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D102 0.01050 0.00000 -0.00005 0.00010 0.00006 0.01055 D103 -0.00078 0.00000 -0.00001 -0.00002 -0.00002 -0.00080 D104 3.13795 0.00000 -0.00005 0.00004 -0.00001 3.13794 D105 -0.01168 0.00000 -0.00002 -0.00006 -0.00008 -0.01177 D106 3.12803 0.00000 0.00000 -0.00002 -0.00002 3.12801 D107 -3.13882 0.00000 -0.00002 0.00001 -0.00002 -3.13883 D108 0.00090 0.00000 0.00000 0.00004 0.00004 0.00094 D109 -3.14111 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D110 0.00018 0.00000 0.00002 -0.00003 -0.00001 0.00017 D111 0.00337 0.00000 0.00004 -0.00007 -0.00002 0.00334 D112 -3.13853 0.00000 0.00006 -0.00009 -0.00003 -3.13856 D113 -3.14154 0.00000 -0.00001 0.00003 0.00002 -3.14152 D114 -0.00070 0.00000 0.00001 0.00000 0.00001 -0.00070 D115 0.00035 0.00000 -0.00002 0.00005 0.00003 0.00038 D116 3.14119 0.00000 -0.00001 0.00002 0.00001 3.14120 D117 -0.00026 0.00000 0.00002 -0.00003 -0.00001 -0.00027 D118 -3.14089 0.00000 0.00002 -0.00003 -0.00001 -3.14090 D119 -3.14108 0.00000 0.00000 0.00001 0.00001 -3.14108 D120 0.00147 0.00000 0.00001 0.00000 0.00001 0.00148 D121 3.13937 0.00000 0.00002 0.00001 0.00003 3.13940 D122 -0.00038 0.00000 -0.00001 -0.00002 -0.00003 -0.00041 D123 -0.00317 0.00000 0.00001 0.00002 0.00003 -0.00314 D124 3.14027 0.00000 -0.00001 -0.00001 -0.00003 3.14024 Item Value Threshold Converged? Maximum Force 0.000046 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.001657 0.000006 NO RMS Displacement 0.000318 0.000004 NO Predicted change in Energy=-4.430349D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976498 7.972192 6.696580 2 9 0 -2.018451 10.810577 2.783672 3 9 0 2.365831 9.377201 -0.103915 4 8 0 1.105149 8.435166 4.443990 5 7 0 1.123694 11.228436 5.090894 6 7 0 2.130003 10.951193 5.965016 7 7 0 2.712751 12.668444 4.597271 8 7 0 -0.485803 7.370568 6.501346 9 7 0 3.756074 4.178290 12.019377 10 6 0 3.052243 11.839632 5.625606 11 6 0 1.495185 12.251147 4.287816 12 6 0 -0.101950 10.449617 5.098565 13 6 0 -0.046064 9.200823 4.159735 14 6 0 -1.344277 8.330883 4.370638 15 6 0 -1.358593 7.096537 3.444977 16 6 0 -1.465577 7.883926 5.808601 17 6 0 -2.188914 7.268701 8.063904 18 6 0 -0.866971 7.020871 7.787359 19 6 0 2.976274 4.663491 11.304548 20 6 0 0.121976 6.424575 8.703295 21 6 0 -0.119064 6.346350 10.086581 22 6 0 0.809678 5.768911 10.941047 23 6 0 2.014244 5.259054 10.425792 24 6 0 2.270078 5.339926 9.046922 25 6 0 1.332147 5.916743 8.200136 26 6 0 0.065352 9.652895 2.700245 27 6 0 1.180472 9.302735 1.930697 28 6 0 1.277685 9.732116 0.612909 29 6 0 0.299776 10.510472 0.006776 30 6 0 -0.817154 10.868059 0.761144 31 6 0 -0.911290 10.437686 2.077293 32 1 0 4.000428 11.896297 6.142376 33 1 0 0.856180 12.653251 3.514702 34 1 0 0.961540 8.018523 5.315679 35 1 0 -2.207944 8.957633 4.134846 36 1 0 -2.739462 7.061602 8.969325 37 1 0 -1.032566 6.755594 10.504505 38 1 0 0.614614 5.716705 12.006457 39 1 0 3.199281 4.948665 8.647516 40 1 0 1.528606 5.971569 7.136162 41 1 0 1.965157 8.699802 2.367553 42 1 0 0.413115 10.825581 -1.023981 43 1 0 -1.613809 11.473323 0.343713 44 1 0 -0.931209 11.098410 4.813330 45 1 0 -0.250891 10.125586 6.128917 46 1 0 -0.471171 6.484054 3.617422 47 1 0 -2.246399 6.488065 3.636563 48 1 0 -1.372840 7.401133 2.396056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.927994 0.000000 3 F 8.761351 5.441935 0.000000 4 O 4.684906 4.260999 4.812504 0.000000 5 N 5.476580 3.920581 5.652965 2.867262 0.000000 6 N 5.957011 5.229761 6.274153 3.113557 1.361474 7 N 7.670034 5.396766 5.749242 4.530841 2.200542 8 N 2.569753 5.291859 7.469128 2.810197 4.411689 9 N 9.383677 12.752671 13.264075 9.084871 10.229266 10 C 7.242223 5.903176 6.273926 4.096069 2.092554 11 C 6.641351 4.084524 5.320234 3.839040 1.352359 12 C 4.117561 3.026879 5.857117 2.437944 1.452178 13 C 4.066025 2.893988 4.901741 1.411497 2.519247 14 C 2.864055 3.020240 5.906040 2.452743 3.873689 15 C 3.735949 3.829729 5.627379 2.976572 5.093465 16 C 1.754759 4.245133 7.201903 2.962206 4.290126 17 C 1.727647 6.360409 9.586697 5.031428 5.957488 18 C 2.558303 6.381588 8.847345 4.131295 5.379338 19 C 8.222917 11.633541 12.358994 8.049465 9.227137 20 C 4.002820 7.672052 9.556141 4.811525 6.093436 21 C 4.722330 8.767524 10.918195 6.140088 7.094794 22 C 6.099597 9.997974 11.723164 7.029080 8.008079 23 C 6.795267 10.270542 11.311829 6.833454 8.055293 24 C 6.322934 9.356698 10.002329 5.667852 7.186022 25 C 5.004995 8.032073 9.055415 4.527981 6.158322 26 C 5.296065 2.385251 3.637516 2.367423 3.052478 27 C 6.462537 3.637892 2.355901 2.659886 3.701134 28 C 7.629315 4.091430 1.350505 4.048337 4.723879 29 C 7.869581 3.629792 2.359055 4.964312 5.200246 30 C 6.948252 2.353091 3.619721 4.814310 4.758518 31 C 5.628637 1.365219 4.076987 3.698293 3.721322 32 H 8.023916 6.977577 6.930650 4.821471 3.134845 33 H 6.835648 3.491899 5.109397 4.326408 2.141504 34 H 4.173389 4.804891 5.761080 0.976758 3.221857 35 H 2.850307 2.301083 6.250005 3.368254 4.143717 36 H 2.459823 7.268905 10.665351 6.094782 6.879587 37 H 4.445140 8.776452 11.443798 6.642336 7.345949 38 H 6.795447 10.860033 12.772123 8.051184 8.857955 39 H 7.147595 9.796500 9.843482 5.848992 7.509538 40 H 4.948907 7.412272 8.044750 3.673746 5.655239 41 H 6.609830 4.527434 2.593755 2.263015 3.810333 42 H 8.901593 4.517849 2.599505 6.007638 6.169191 43 H 7.380634 2.560541 4.520136 5.782336 5.485400 44 H 4.183668 2.320443 6.165414 3.372838 2.077637 45 H 3.519698 3.845016 6.801141 2.745058 2.045301 46 H 4.239390 4.669905 5.501567 2.640992 5.217650 47 H 3.478417 4.411745 6.603859 3.959295 5.995309 48 H 4.625184 3.491613 4.912471 3.376935 5.305005 6 7 8 9 10 6 N 0.000000 7 N 2.271403 0.000000 8 N 4.466650 6.474854 0.000000 9 N 9.228847 11.325145 7.657207 0.000000 10 C 1.324783 1.363693 5.766908 10.003592 0.000000 11 C 2.214921 1.323769 5.713500 11.404371 2.093671 12 C 2.446208 3.618982 3.405243 10.105026 3.486955 13 C 3.325373 4.452740 3.004387 10.072540 4.325691 14 C 4.634511 5.943507 2.489800 10.087658 5.763303 15 C 5.777480 6.996411 3.190337 10.401747 6.834294 16 C 4.728720 6.466634 1.305140 8.920265 6.007645 17 C 6.051373 8.074719 2.313559 7.780700 7.369426 18 C 5.267847 7.408518 1.386148 6.882063 6.576768 19 C 8.292283 10.446831 6.510375 1.163825 9.151674 20 C 5.658676 7.909326 2.472423 5.408222 6.883420 21 C 6.576486 8.838584 3.746656 4.842817 7.754587 22 C 7.304806 9.563929 4.894336 3.517687 8.374764 23 C 7.232729 9.452969 5.109795 2.596447 8.211165 24 C 6.403443 8.585017 4.265952 3.520379 7.386701 25 C 5.565790 7.776385 2.881742 4.846055 6.683378 26 C 4.075180 4.438577 4.467791 11.420987 4.718165 27 C 4.460354 4.559221 5.234556 11.604962 4.857132 28 C 5.554966 5.153307 6.584868 12.926520 5.719949 29 C 6.248567 5.617110 7.256416 14.012320 6.396405 30 C 5.981048 5.515204 6.729945 13.871382 6.291199 31 C 4.962615 4.945729 5.400046 12.641573 5.501416 32 H 2.103133 2.154454 6.382582 9.703942 1.081349 33 H 3.244020 2.149195 6.215119 12.351674 3.152869 34 H 3.222964 5.020419 1.980014 8.215618 4.366688 35 H 5.112885 6.180388 3.329395 10.980777 6.180442 36 H 6.918560 8.959808 3.356391 7.733582 8.219117 37 H 6.943475 9.158854 4.086860 5.645211 8.144738 38 H 8.136048 10.374242 5.852557 3.497951 9.173196 39 H 6.661044 8.731334 4.904233 3.503276 7.525888 40 H 5.150720 7.259222 2.533383 5.658910 6.247993 41 H 4.247079 4.613097 4.986213 10.807829 4.653515 42 H 7.197887 6.346885 8.329209 15.016360 7.225671 43 H 6.774053 6.183865 7.484747 14.777493 7.057239 44 H 3.273999 3.973679 4.116381 11.035661 4.132444 45 H 2.525301 4.194668 2.789984 9.280281 3.755260 46 H 5.677379 7.024538 3.017141 9.683956 6.717847 47 H 6.670390 7.982056 3.476420 10.565809 7.789171 48 H 6.132725 7.020111 4.200140 11.371050 7.050648 11 12 13 14 15 11 C 0.000000 12 C 2.540407 0.000000 13 C 3.419990 1.563333 0.000000 14 C 4.841268 2.561696 1.576906 0.000000 15 C 5.951843 3.944192 2.581013 1.542940 0.000000 16 C 5.491040 2.991054 2.543225 1.510703 2.493621 17 C 7.256459 4.823576 4.854630 3.934700 4.696123 18 C 6.721783 4.423931 4.311117 3.690249 4.370778 19 C 10.440338 9.026015 8.987227 8.955224 9.299658 20 C 7.438487 5.407882 5.327262 4.955384 5.503955 21 C 8.431969 6.458901 6.578818 6.173453 6.797803 22 C 9.314225 7.541530 7.648301 7.373840 7.915495 23 C 9.318451 7.733018 7.684131 7.575005 7.967694 24 C 8.427011 6.879316 6.644970 6.623974 6.901792 25 C 7.446979 5.676559 5.386045 5.258933 5.589592 26 C 3.363885 2.532725 1.531958 2.554404 3.019472 27 C 3.787900 3.604904 2.546250 3.643099 3.688794 28 C 4.460691 4.747558 3.822900 4.791520 4.681543 29 C 4.773495 5.107974 4.368278 5.147505 5.121168 30 C 4.438159 4.415861 3.863247 4.443373 4.660525 31 C 3.737135 3.127820 2.571967 3.144126 3.637845 32 H 3.137124 4.473470 5.250766 6.664616 7.683278 33 H 1.080611 2.877957 3.626207 4.925191 5.982236 34 H 4.388209 2.662399 1.936312 2.511467 3.119712 35 H 4.958206 2.754992 2.175658 1.092856 2.158934 36 H 8.171912 5.780822 5.912936 4.970467 5.694422 37 H 8.673975 6.613323 6.870839 6.340585 7.075272 38 H 10.151441 8.404338 8.610843 8.305234 8.893617 39 H 8.673937 7.331689 6.982356 7.097536 7.242513 40 H 6.895454 5.182994 4.665488 4.633351 4.819369 41 H 4.064522 3.846195 2.740064 3.885976 3.844297 42 H 5.605204 6.155665 5.451752 6.197891 6.084102 43 H 5.082008 5.093359 4.710001 5.115046 5.370217 44 H 2.737217 1.090854 2.193514 2.832986 4.250887 45 H 3.310052 1.090324 2.185136 2.740073 4.195912 46 H 6.129873 4.249211 2.802793 2.177252 1.091967 47 H 6.901934 4.736033 3.531889 2.179144 1.093226 48 H 5.943649 4.267548 2.847768 2.182710 1.092344 16 17 18 19 20 16 C 0.000000 17 C 2.447062 0.000000 18 C 2.240240 1.373110 0.000000 19 C 7.765737 6.630841 5.718251 0.000000 20 C 3.609610 2.541964 1.473948 4.244402 0.000000 21 C 4.741134 3.037471 2.510133 3.727811 1.406307 22 C 5.999340 4.418017 3.784747 2.459314 2.431125 23 C 6.349611 5.223383 4.285642 1.432623 2.811781 24 C 5.560016 4.956723 3.775335 2.460315 2.430820 25 C 4.173309 3.774151 2.495116 3.729768 1.405551 26 C 3.890356 6.287681 5.803060 10.363476 6.816294 27 C 4.904359 7.287406 6.610553 10.612096 7.434534 28 C 6.159262 8.579222 7.963864 11.953548 8.816452 29 C 6.608811 9.034377 8.606746 12.999634 9.610182 30 C 5.899349 8.256356 8.010682 12.808205 9.149004 31 C 4.555391 6.893062 6.654430 11.558405 7.815152 32 H 6.788795 7.963345 7.082889 8.944853 7.179167 33 H 5.779186 7.678621 7.276575 11.358378 8.139837 34 H 2.480320 4.247392 3.232331 7.154156 3.836858 35 H 2.122595 4.276722 4.346275 9.834653 5.719758 36 H 3.505592 1.079713 2.214707 6.623733 2.943536 37 H 4.848932 2.748990 2.735082 4.592141 2.164925 38 H 6.887486 5.080569 4.657975 2.679436 3.413891 39 H 6.199686 5.895406 4.644170 2.681580 3.413389 40 H 3.792711 4.045146 2.695158 4.602418 2.154002 41 H 4.927109 7.193941 6.341455 9.858197 6.979656 42 H 7.672483 10.100080 9.682673 14.019050 10.680520 43 H 6.539935 8.809708 8.705743 13.696079 9.918942 44 H 3.407202 5.178294 5.047306 9.940449 6.171366 45 H 2.569651 3.957512 3.573407 8.187565 4.523708 46 H 2.783837 4.830892 4.222937 8.619236 5.120689 47 H 2.697380 4.496004 4.406338 9.455336 5.593300 48 H 3.447774 5.727828 5.428319 10.284488 6.555104 21 22 23 24 25 21 C 0.000000 22 C 1.387844 0.000000 23 C 2.418322 1.405853 0.000000 24 C 2.793166 2.429919 1.404732 0.000000 25 C 2.418522 2.794176 2.418957 1.389057 0.000000 26 C 8.094764 9.140579 9.098796 7.983910 6.768486 27 C 8.771970 9.685650 9.445273 8.217771 7.126978 28 C 10.157006 11.072329 10.809416 9.560792 8.492706 29 C 10.914110 11.928985 11.792908 10.599098 9.449830 30 C 10.387346 11.501232 11.527496 10.428105 9.190954 31 C 9.028585 10.164907 10.250581 9.202391 7.934806 32 H 7.957944 8.411480 8.145279 7.376754 6.863612 33 H 9.160660 10.126545 10.187170 9.278431 8.219512 34 H 5.169659 6.060411 5.902212 4.775911 3.588164 35 H 6.826812 8.099282 8.431036 7.567627 6.189171 36 H 2.937062 4.260884 5.288497 5.297705 4.298878 37 H 1.084725 2.134942 3.395421 3.877644 3.406707 38 H 2.149572 1.084377 2.160304 3.411945 3.878524 39 H 3.877608 3.412227 2.159378 1.084449 2.150236 40 H 3.400036 3.877510 3.400763 2.144705 1.083348 41 H 8.334633 9.134006 8.762213 7.483029 6.493470 42 H 11.991302 12.995733 12.831490 11.617393 10.489311 43 H 11.110517 12.276690 12.386615 11.333534 10.063678 44 H 7.144847 8.305611 8.618208 7.831455 6.591124 45 H 5.473856 6.577387 6.875835 6.145940 4.950789 46 H 6.480197 7.469102 7.350633 6.188937 4.957324 47 H 6.793260 7.950616 8.109080 7.140643 5.827401 48 H 7.863122 8.969081 8.974268 7.858336 6.573257 26 27 28 29 30 26 C 0.000000 27 C 1.399396 0.000000 28 C 2.415160 1.389382 0.000000 29 C 2.836400 2.436334 1.389079 0.000000 30 C 2.452663 2.794388 2.387612 1.394444 0.000000 31 C 1.399213 2.384339 2.726511 2.399795 1.387923 32 H 5.689107 5.693589 6.532382 7.298008 7.295480 33 H 3.207941 3.720241 4.138974 4.148088 3.683618 34 H 3.211669 3.627015 5.015216 5.901880 5.659275 35 H 2.776571 4.056937 5.015324 5.073552 4.118967 36 H 7.340514 8.362467 9.648772 10.072683 9.249790 37 H 8.396800 9.213883 10.584924 11.228381 10.577894 38 H 10.119331 10.709844 12.098600 12.925620 12.451645 39 H 8.204958 8.255252 9.546143 10.677229 10.647340 40 H 5.947321 6.189890 7.533758 8.540480 8.373712 41 H 2.151356 1.081713 2.148736 3.409588 3.875970 42 H 3.919948 3.411454 2.150013 1.083790 2.168419 43 H 3.418594 3.877882 3.386001 2.168505 1.084090 44 H 2.747322 3.999152 4.938574 4.996394 4.060330 45 H 3.475520 4.511201 5.737396 6.158894 5.448386 46 H 3.342248 3.676674 4.757678 5.462890 5.243809 47 H 4.029520 4.751399 5.664408 5.986495 5.430941 48 H 2.689119 3.217461 3.954539 4.263132 3.873152 31 32 33 34 35 31 C 0.000000 32 H 6.540445 0.000000 33 H 3.177865 4.167006 0.000000 34 H 4.454996 4.995538 4.973462 0.000000 35 H 2.846998 7.156103 4.840561 3.510260 0.000000 36 H 7.889250 8.763107 8.599308 5.287934 5.220118 37 H 9.197305 8.413443 9.338472 5.700470 6.841275 38 H 11.099745 9.167254 10.967403 7.084154 8.968428 39 H 9.497052 7.428806 9.549689 5.052985 8.103956 40 H 7.175754 6.496147 7.629679 2.797453 5.646794 41 H 3.373195 5.348757 4.263279 3.187921 4.539227 42 H 3.394468 8.085291 4.912875 6.954972 6.080517 43 H 2.138078 8.082268 4.189063 6.579401 4.588506 44 H 2.814756 5.169529 2.701615 3.649734 2.583277 45 H 4.116940 4.605357 3.801160 2.563408 3.028282 46 H 4.265784 7.460761 6.311213 2.700247 3.066383 47 H 4.451219 8.634288 6.902925 3.930981 2.519629 48 H 3.087927 7.944396 5.814176 3.788760 2.478604 36 37 38 39 40 36 H 0.000000 37 H 2.316012 0.000000 38 H 4.720460 2.459340 0.000000 39 H 6.311635 4.962049 4.307305 0.000000 40 H 4.771274 4.303490 4.961866 2.474203 0.000000 41 H 8.270462 8.886860 10.179946 7.418358 5.511213 42 H 11.134291 12.311002 13.997626 11.654988 9.560005 43 H 9.753541 11.217687 13.195610 11.605609 9.288780 44 H 6.069423 7.159595 9.115558 8.341541 6.142535 45 H 4.863014 5.577959 7.398162 6.711747 4.630012 46 H 5.841367 6.915259 8.493742 6.413383 4.079617 47 H 5.386131 6.979512 8.878937 7.558759 5.173454 48 H 6.722410 8.141219 9.957262 8.124017 5.738523 41 42 43 44 45 41 H 0.000000 42 H 4.293050 0.000000 43 H 4.959571 2.529541 0.000000 44 H 4.485988 5.996319 4.536957 0.000000 45 H 4.592559 7.217677 6.094467 1.772002 0.000000 46 H 3.522415 6.416654 6.075821 4.788957 4.429095 47 H 4.923350 6.899835 6.007980 4.936577 4.839984 48 H 3.581841 5.158792 4.566499 4.439381 4.755593 46 47 48 46 H 0.000000 47 H 1.775336 0.000000 48 H 1.773634 1.770778 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): 0.2276112 0.0713008 0.0647560 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 3103.3201610644 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.000104 -0.000083 0.000092 Rot= 1.000000 0.000003 -0.000002 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3654 3392. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2977 906. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427062 A.U. after 6 cycles NFock= 6 Conv=0.71D-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 -0.000001536 -0.000008190 -0.000002594 2 9 -0.000002451 0.000003153 -0.000004032 3 9 0.000002654 0.000000318 -0.000002126 4 8 -0.000002932 0.000005523 -0.000021333 5 7 -0.000000254 0.000003846 0.000000939 6 7 0.000003308 -0.000002123 0.000001720 7 7 0.000000194 0.000002043 -0.000000416 8 7 -0.000005322 -0.000000674 0.000000460 9 7 -0.000002948 0.000005903 -0.000002328 10 6 -0.000008917 -0.000003351 -0.000002639 11 6 0.000003953 -0.000004278 0.000008360 12 6 0.000000904 -0.000006468 0.000001040 13 6 -0.000003005 0.000003287 0.000002687 14 6 0.000005979 0.000000227 0.000004550 15 6 -0.000000546 0.000004774 0.000004186 16 6 0.000014998 0.000001190 0.000000866 17 6 0.000000545 0.000005629 0.000000287 18 6 0.000000371 -0.000002564 -0.000002841 19 6 0.000004561 -0.000014506 0.000003037 20 6 0.000001521 -0.000001767 0.000000350 21 6 0.000001980 -0.000000831 -0.000006540 22 6 0.000005384 -0.000002013 -0.000006088 23 6 -0.000003471 0.000005154 0.000001029 24 6 -0.000003895 0.000001898 0.000002633 25 6 -0.000006499 -0.000000431 0.000003465 26 6 0.000005194 -0.000002921 0.000001819 27 6 0.000001330 -0.000000648 -0.000000941 28 6 -0.000006479 0.000001231 0.000004396 29 6 0.000005973 -0.000000348 0.000000339 30 6 0.000001398 -0.000001439 0.000003490 31 6 -0.000001549 -0.000000009 0.000001460 32 1 0.000002758 0.000001125 0.000001337 33 1 -0.000001659 0.000002725 -0.000003402 34 1 -0.000007384 -0.000000451 0.000009411 35 1 -0.000000638 0.000004815 -0.000002728 36 1 -0.000001910 -0.000001025 0.000004265 37 1 -0.000004617 0.000001959 0.000000452 38 1 -0.000000107 -0.000001524 0.000003005 39 1 0.000002329 -0.000001799 -0.000000373 40 1 -0.000000140 0.000000601 -0.000004444 41 1 0.000001562 -0.000000106 0.000001326 42 1 0.000000388 0.000001673 -0.000001946 43 1 -0.000002477 0.000002568 -0.000001299 44 1 0.000000051 0.000004242 -0.000002162 45 1 0.000001368 -0.000001226 0.000005113 46 1 0.000004647 -0.000002277 0.000001219 47 1 -0.000004755 -0.000004815 0.000000674 48 1 0.000000145 0.000001901 -0.000005682 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021333 RMS 0.000004168 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 0.000013534 RMS 0.000002952 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= -3.93D-08 DEPred=-4.43D-08 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.55D-03 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00226 0.00250 0.00350 0.00711 0.00886 Eigenvalues --- 0.00906 0.01077 0.01204 0.01516 0.01554 Eigenvalues --- 0.01737 0.01801 0.01855 0.02011 0.02020 Eigenvalues --- 0.02084 0.02093 0.02113 0.02122 0.02129 Eigenvalues --- 0.02130 0.02157 0.02160 0.02162 0.02168 Eigenvalues --- 0.02187 0.02194 0.02208 0.02218 0.02225 Eigenvalues --- 0.02287 0.02390 0.02433 0.02471 0.02981 Eigenvalues --- 0.04230 0.04287 0.04460 0.05092 0.05365 Eigenvalues --- 0.05513 0.05550 0.05874 0.06134 0.06473 Eigenvalues --- 0.07146 0.08080 0.08230 0.09691 0.12691 Eigenvalues --- 0.15409 0.15768 0.15975 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16023 0.16072 0.16821 0.17562 Eigenvalues --- 0.18505 0.19078 0.20178 0.21980 0.22139 Eigenvalues --- 0.22212 0.22602 0.22977 0.23158 0.23613 Eigenvalues --- 0.23909 0.24161 0.24499 0.24683 0.24912 Eigenvalues --- 0.25006 0.25014 0.25041 0.25153 0.25785 Eigenvalues --- 0.26554 0.27472 0.28130 0.28678 0.29184 Eigenvalues --- 0.29994 0.31708 0.32537 0.34333 0.34440 Eigenvalues --- 0.34542 0.34612 0.34824 0.34870 0.35229 Eigenvalues --- 0.35345 0.35377 0.35388 0.35437 0.35474 Eigenvalues --- 0.35583 0.35703 0.35821 0.35946 0.36140 Eigenvalues --- 0.36818 0.38121 0.40636 0.41183 0.41854 Eigenvalues --- 0.42410 0.42551 0.44775 0.44982 0.45244 Eigenvalues --- 0.45661 0.46001 0.46219 0.46421 0.46865 Eigenvalues --- 0.47072 0.47479 0.47962 0.49235 0.50660 Eigenvalues --- 0.51154 0.51687 0.52327 0.53894 0.58385 Eigenvalues --- 0.61984 0.63146 1.25466 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.90589679D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.71897 0.12966 0.08260 0.04364 0.02514 Iteration 1 RMS(Cart)= 0.00018724 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 3.31601 0.00000 0.00000 0.00001 0.00001 3.31603 R2 3.26478 0.00000 0.00001 -0.00002 -0.00001 3.26477 R3 2.57989 0.00000 0.00001 -0.00001 0.00000 2.57989 R4 2.55208 0.00000 -0.00001 0.00003 0.00002 2.55210 R5 2.66734 -0.00001 -0.00002 0.00000 -0.00001 2.66733 R6 1.84580 0.00001 0.00003 -0.00002 0.00001 1.84581 R7 2.57281 0.00000 0.00000 0.00001 0.00001 2.57282 R8 2.55559 0.00000 0.00001 -0.00002 -0.00001 2.55558 R9 2.74422 0.00000 -0.00002 0.00002 0.00000 2.74422 R10 2.50348 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 -0.00001 0.00001 0.00000 2.57701 R12 2.50156 0.00000 -0.00001 0.00002 0.00001 2.50157 R13 2.46636 0.00000 -0.00001 0.00000 -0.00001 2.46635 R14 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R15 2.19931 -0.00001 0.00000 0.00000 0.00000 2.19931 R16 2.04345 0.00000 0.00000 0.00000 0.00001 2.04346 R17 2.04206 0.00000 0.00001 0.00000 0.00001 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06141 0.00000 0.00001 0.00000 0.00001 2.06142 R20 2.06041 0.00000 0.00001 0.00000 0.00001 2.06042 R21 2.97992 -0.00001 -0.00002 -0.00001 -0.00003 2.97990 R22 2.89498 0.00000 0.00000 -0.00001 -0.00001 2.89497 R23 2.91573 0.00000 0.00001 -0.00001 0.00000 2.91573 R24 2.85481 0.00000 0.00000 0.00001 0.00001 2.85482 R25 2.06520 0.00000 0.00001 0.00000 0.00001 2.06521 R26 2.06352 0.00001 0.00001 0.00000 0.00001 2.06353 R27 2.06590 0.00001 0.00001 0.00000 0.00002 2.06591 R28 2.06423 0.00001 0.00001 0.00000 0.00001 2.06424 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04036 0.00000 0.00001 0.00000 0.00001 2.04037 R31 2.78536 0.00000 0.00000 0.00000 -0.00001 2.78535 R32 2.70726 0.00001 0.00000 0.00001 0.00001 2.70728 R33 2.65754 0.00000 0.00000 -0.00001 -0.00001 2.65753 R34 2.65611 -0.00001 0.00000 -0.00001 -0.00001 2.65609 R35 2.62264 0.00000 -0.00001 0.00002 0.00001 2.62266 R36 2.04983 0.00000 0.00001 0.00000 0.00001 2.04984 R37 2.65668 0.00000 0.00000 -0.00001 -0.00001 2.65667 R38 2.04918 0.00000 0.00001 0.00000 0.00001 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00001 0.00001 2.62494 R41 2.04931 0.00000 0.00001 -0.00001 0.00000 2.04931 R42 2.04723 0.00000 0.00001 0.00000 0.00001 2.04724 R43 2.64447 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00001 0.00000 0.00001 0.00001 2.64414 R45 2.62555 0.00000 0.00000 -0.00001 -0.00001 2.62554 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04415 R47 2.62498 0.00000 0.00000 -0.00001 -0.00001 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00001 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62279 0.00000 0.00000 0.00001 0.00000 2.62280 R51 2.04863 0.00000 0.00001 0.00000 0.00001 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86627 -0.00001 -0.00003 -0.00003 -0.00006 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10741 0.00000 0.00001 -0.00001 0.00000 2.10740 A5 2.26603 0.00000 0.00000 0.00001 0.00000 2.26603 A6 1.78594 0.00000 0.00000 0.00000 0.00000 1.78594 A7 1.78612 0.00000 0.00001 -0.00001 -0.00001 1.78612 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96627 A9 2.01250 0.00000 0.00000 0.00000 0.00000 2.01250 A10 2.12131 0.00000 0.00000 0.00001 0.00001 2.12132 A11 2.14935 0.00000 0.00000 -0.00001 -0.00001 2.14934 A12 1.93075 0.00000 0.00000 0.00001 0.00000 1.93076 A13 2.14578 0.00000 0.00002 -0.00002 0.00000 2.14578 A14 2.20662 0.00000 -0.00001 0.00001 0.00000 2.20662 A15 1.97693 0.00000 -0.00001 0.00001 0.00000 1.97693 A16 1.89784 0.00000 0.00001 -0.00003 -0.00003 1.89782 A17 1.85425 0.00000 0.00000 -0.00002 -0.00002 1.85423 A18 1.92329 0.00000 0.00001 0.00000 0.00001 1.92331 A19 1.91239 0.00000 -0.00001 0.00001 0.00001 1.91240 A20 1.89653 0.00000 -0.00001 0.00003 0.00003 1.89656 A21 1.91933 0.00000 0.00000 -0.00001 0.00000 1.91933 A22 1.92332 0.00000 -0.00002 -0.00002 -0.00004 1.92328 A23 1.86776 -0.00001 -0.00001 -0.00006 -0.00006 1.86769 A24 1.90809 0.00000 0.00000 0.00000 0.00000 1.90809 A25 1.91665 0.00001 0.00002 0.00004 0.00006 1.91671 A26 1.92846 0.00001 0.00001 0.00004 0.00005 1.92851 A27 1.94845 0.00000 0.00000 0.00001 0.00000 1.94845 A28 1.93545 0.00000 -0.00001 0.00001 0.00000 1.93545 A29 1.88113 0.00000 0.00001 -0.00003 -0.00002 1.88111 A30 1.91093 0.00000 -0.00002 0.00000 -0.00002 1.91091 A31 1.89866 0.00000 0.00000 0.00001 0.00002 1.89868 A32 1.88766 0.00000 0.00002 0.00000 0.00002 1.88768 A33 1.92456 0.00000 -0.00002 0.00001 -0.00001 1.92456 A34 1.92587 0.00000 0.00001 0.00000 0.00001 1.92588 A35 1.93171 0.00000 0.00001 -0.00002 0.00000 1.93171 A36 1.89665 0.00000 -0.00001 0.00000 0.00000 1.89664 A37 1.89510 0.00000 -0.00001 0.00001 0.00000 1.89510 A38 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A39 1.97967 0.00000 0.00000 -0.00001 -0.00001 1.97966 A40 2.13640 0.00000 0.00002 -0.00005 -0.00004 2.13637 A41 2.16678 0.00001 -0.00001 0.00005 0.00004 2.16682 A42 1.93155 0.00000 -0.00001 0.00000 0.00000 1.93155 A43 2.10521 0.00000 0.00001 -0.00001 0.00000 2.10521 A44 2.24615 0.00000 0.00000 0.00000 0.00000 2.24615 A45 1.98893 0.00000 0.00000 0.00000 0.00000 1.98893 A46 2.08758 0.00000 -0.00001 0.00001 0.00000 2.08758 A47 2.20659 0.00000 0.00000 -0.00001 0.00000 2.20658 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A50 2.07099 0.00000 0.00000 0.00000 0.00000 2.07099 A51 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A52 2.09709 0.00000 0.00000 0.00000 -0.00001 2.09708 A53 2.07525 0.00000 0.00000 0.00001 0.00001 2.07526 A54 2.09281 0.00000 0.00001 0.00000 0.00000 2.09281 A55 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A56 2.09067 0.00000 -0.00001 0.00000 -0.00001 2.09066 A57 2.09592 0.00000 0.00001 0.00000 0.00000 2.09593 A58 2.09871 0.00000 0.00001 0.00000 0.00000 2.09871 A59 2.08855 0.00000 -0.00001 0.00001 -0.00001 2.08854 A60 2.09361 0.00000 0.00001 -0.00001 0.00000 2.09361 A61 2.09071 0.00000 -0.00001 0.00000 -0.00001 2.09070 A62 2.09886 0.00000 0.00000 0.00000 0.00000 2.09887 A63 2.10967 0.00000 0.00000 0.00000 0.00000 2.10968 A64 2.08223 0.00000 0.00000 -0.00001 -0.00001 2.08223 A65 2.09125 0.00000 0.00000 0.00000 0.00000 2.09126 A66 2.10368 -0.00001 0.00000 -0.00004 -0.00004 2.10364 A67 2.13993 0.00001 0.00000 0.00004 0.00004 2.13997 A68 2.03948 0.00000 0.00000 0.00000 0.00000 2.03948 A69 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09965 0.00000 0.00000 0.00000 0.00000 2.09965 A72 2.06984 0.00000 0.00000 -0.00001 0.00000 2.06984 A73 2.07474 0.00000 0.00000 0.00000 -0.00001 2.07473 A74 2.13860 0.00000 0.00000 0.00001 0.00001 2.13861 A75 2.06181 0.00000 0.00000 -0.00001 -0.00001 2.06181 A76 2.09937 0.00000 0.00000 0.00001 0.00001 2.09937 A77 2.12200 0.00000 0.00000 0.00000 0.00000 2.12200 A78 2.08038 0.00000 0.00000 0.00001 0.00001 2.08039 A79 2.12173 0.00000 0.00000 -0.00001 -0.00001 2.12172 A80 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 A81 2.08162 0.00001 0.00001 0.00002 0.00003 2.08164 A82 2.04988 -0.00001 -0.00001 -0.00001 -0.00002 2.04986 A83 2.15169 0.00000 0.00000 -0.00001 -0.00001 2.15168 A84 3.14028 0.00000 -0.00002 -0.00001 -0.00003 3.14025 A85 3.14358 -0.00001 -0.00011 -0.00004 -0.00015 3.14343 D1 0.00030 0.00000 0.00002 0.00010 0.00012 0.00042 D2 3.11518 0.00000 0.00004 -0.00001 0.00003 3.11521 D3 0.00650 0.00000 -0.00003 -0.00009 -0.00011 0.00638 D4 -3.11191 0.00000 0.00000 -0.00004 -0.00005 -3.11195 D5 1.23074 0.00000 -0.00005 -0.00003 -0.00008 1.23066 D6 -0.87391 0.00000 -0.00004 -0.00001 -0.00005 -0.87396 D7 -2.97140 0.00000 -0.00003 -0.00002 -0.00005 -2.97145 D8 0.00138 0.00000 0.00000 0.00001 0.00002 0.00140 D9 3.11953 0.00000 0.00000 -0.00004 -0.00004 3.11949 D10 -0.00265 0.00000 0.00000 -0.00002 -0.00002 -0.00267 D11 -3.13573 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1.34255 0.00000 -0.00004 0.00015 0.00011 1.34266 D67 0.29694 0.00000 -0.00007 0.00029 0.00023 0.29717 D68 -2.87427 0.00000 -0.00004 0.00017 0.00013 -2.87414 D69 -0.01187 0.00000 0.00003 0.00006 0.00009 -0.01178 D70 -3.13887 0.00000 0.00003 0.00003 0.00006 -3.13881 D71 3.10415 0.00000 0.00000 0.00001 0.00002 3.10417 D72 -0.02285 0.00000 0.00001 -0.00001 -0.00001 -0.02286 D73 2.87707 0.00000 0.00008 -0.00017 -0.00009 2.87698 D74 -0.26757 0.00000 0.00006 -0.00016 -0.00009 -0.26766 D75 -0.27986 0.00000 0.00007 -0.00014 -0.00006 -0.27992 D76 2.85868 0.00000 0.00006 -0.00013 -0.00007 2.85862 D77 3.12786 0.00000 -0.00001 0.00002 0.00000 3.12786 D78 -0.03282 0.00000 -0.00002 0.00001 0.00000 -0.03282 D79 -0.01073 0.00000 0.00000 0.00000 0.00000 -0.01073 D80 3.11178 0.00000 0.00000 0.00000 0.00000 3.11178 D81 -3.13087 0.00000 0.00001 -0.00002 0.00000 -3.13087 D82 0.00292 0.00000 0.00002 -0.00001 0.00000 0.00292 D83 0.00776 0.00000 0.00000 -0.00001 0.00000 0.00775 D84 3.14154 0.00000 0.00001 0.00000 0.00000 3.14154 D85 0.00611 0.00000 -0.00001 0.00000 0.00000 0.00611 D86 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D87 -3.11663 0.00000 0.00000 0.00001 0.00000 -3.11663 D88 0.01560 0.00000 0.00000 0.00000 0.00001 0.01560 D89 3.14041 0.00000 0.00002 -0.00002 0.00000 3.14041 D90 0.00162 0.00000 0.00001 -0.00001 0.00000 0.00162 D91 0.00814 0.00000 0.00001 -0.00001 0.00000 0.00814 D92 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D93 3.13985 0.00000 -0.00002 0.00002 0.00000 3.13985 D94 0.00115 0.00000 -0.00001 0.00001 0.00000 0.00115 D95 -0.00455 0.00000 -0.00001 0.00001 0.00000 -0.00455 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13847 0.00000 0.00000 0.00001 0.00000 3.13848 D100 0.00473 0.00000 -0.00001 0.00000 -0.00001 0.00473 D101 -3.12819 0.00000 -0.00002 0.00002 0.00001 -3.12818 D102 0.01055 0.00000 -0.00004 0.00004 0.00000 0.01056 D103 -0.00080 0.00000 0.00001 0.00000 0.00000 -0.00080 D104 3.13794 0.00000 -0.00002 0.00002 0.00000 3.13794 D105 -0.01177 0.00000 0.00002 -0.00003 -0.00001 -0.01178 D106 3.12801 0.00000 0.00001 -0.00001 -0.00001 3.12800 D107 -3.13883 0.00000 -0.00001 0.00000 -0.00001 -3.13885 D108 0.00094 0.00000 -0.00001 0.00001 0.00000 0.00094 D109 -3.14112 0.00000 0.00000 -0.00001 -0.00001 -3.14112 D110 0.00017 0.00000 0.00001 -0.00001 0.00000 0.00017 D111 0.00334 0.00000 0.00002 -0.00003 0.00000 0.00334 D112 -3.13856 0.00000 0.00003 -0.00003 0.00001 -3.13855 D113 -3.14152 0.00000 -0.00001 0.00001 0.00000 -3.14152 D114 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D115 0.00038 0.00000 -0.00002 0.00001 -0.00001 0.00037 D116 3.14120 0.00000 -0.00001 0.00001 0.00000 3.14120 D117 -0.00027 0.00000 0.00001 0.00000 0.00001 -0.00025 D118 -3.14090 0.00000 0.00001 0.00000 0.00001 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14107 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D122 -0.00041 0.00000 0.00001 -0.00001 -0.00001 -0.00042 D123 -0.00314 0.00000 0.00000 0.00001 0.00000 -0.00313 D124 3.14024 0.00000 0.00000 -0.00001 -0.00001 3.14024 Item Value Threshold Converged? Maximum Force 0.000014 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000995 0.000006 NO RMS Displacement 0.000187 0.000004 NO Predicted change in Energy=-7.175578D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976617 7.971847 6.696483 2 9 0 -2.018525 10.810701 2.783478 3 9 0 2.365925 9.377157 -0.103791 4 8 0 1.104977 8.435126 4.443869 5 7 0 1.123693 11.228302 5.091029 6 7 0 2.129994 10.950864 5.965104 7 7 0 2.712894 12.668187 4.597514 8 7 0 -0.485832 7.370591 6.501317 9 7 0 3.756320 4.178772 12.019410 10 6 0 3.052317 11.839242 5.625766 11 6 0 1.495280 12.251037 4.288039 12 6 0 -0.102012 10.449575 5.098619 13 6 0 -0.046205 9.200847 4.159696 14 6 0 -1.344404 8.330915 4.370619 15 6 0 -1.358770 7.096600 3.444917 16 6 0 -1.465634 7.883881 5.808568 17 6 0 -2.188963 7.268516 8.063844 18 6 0 -0.866992 7.020816 7.787311 19 6 0 2.976440 4.663773 11.304534 20 6 0 0.121999 6.424608 8.703252 21 6 0 -0.119017 6.346417 10.086540 22 6 0 0.809775 5.769059 10.941017 23 6 0 2.014360 5.259254 10.425768 24 6 0 2.270166 5.340096 9.046893 25 6 0 1.332185 5.916829 8.200098 26 6 0 0.065263 9.652935 2.700219 27 6 0 1.180420 9.302733 1.930741 28 6 0 1.277734 9.732108 0.612963 29 6 0 0.299903 10.510502 0.006761 30 6 0 -0.817070 10.868124 0.761055 31 6 0 -0.911316 10.437763 2.077202 32 1 0 4.000519 11.895771 6.142525 33 1 0 0.856297 12.653287 3.514974 34 1 0 0.961349 8.018508 5.315571 35 1 0 -2.208066 8.957701 4.134888 36 1 0 -2.739506 7.061347 8.969258 37 1 0 -1.032542 6.755629 10.504459 38 1 0 0.614731 5.716875 12.006434 39 1 0 3.199388 4.948873 8.647490 40 1 0 1.528624 5.971634 7.136114 41 1 0 1.965058 8.699771 2.367649 42 1 0 0.413320 10.825607 -1.023992 43 1 0 -1.613678 11.473412 0.343561 44 1 0 -0.931199 11.098477 4.813412 45 1 0 -0.250976 10.125482 6.128954 46 1 0 -0.471294 6.484151 3.617248 47 1 0 -2.246530 6.488070 3.636578 48 1 0 -1.373145 7.401236 2.396004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928350 0.000000 3 F 8.761357 5.441946 0.000000 4 O 4.684902 4.261047 4.812341 0.000000 5 N 5.476726 3.920806 5.652967 2.867228 0.000000 6 N 5.957091 5.229971 6.274050 3.113478 1.361477 7 N 7.670191 5.396973 5.749221 4.530763 2.200543 8 N 2.569749 5.292053 7.469021 2.810160 4.411509 9 N 9.383679 12.752794 13.263801 9.084877 10.228835 10 C 7.242322 5.903384 6.273820 4.095975 2.092554 11 C 6.641531 4.084740 5.320281 3.838984 1.352352 12 C 4.117725 3.027097 5.857121 2.437934 1.452180 13 C 4.066085 2.894072 4.901712 1.411490 2.519249 14 C 2.864035 3.020396 5.906057 2.452691 3.873673 15 C 3.735796 3.829794 5.627399 2.976510 5.093454 16 C 1.754765 4.245366 7.201855 2.962148 4.290062 17 C 1.727643 6.360691 9.586639 5.031425 5.957451 18 C 2.558297 6.381818 8.847236 4.131288 5.379191 19 C 8.222918 11.633692 12.358746 8.049485 9.226774 20 C 4.002810 7.672247 9.555980 4.811524 6.093194 21 C 4.722329 8.767707 10.918021 6.140082 7.094523 22 C 6.099599 9.998144 11.722959 7.029082 8.007761 23 C 6.795262 10.270702 11.311602 6.833466 8.054953 24 C 6.322916 9.356856 10.002102 5.667866 7.185696 25 C 5.004971 8.032248 9.055222 4.527990 6.158045 26 C 5.296151 2.385273 3.637523 2.367357 3.052544 27 C 6.462547 3.637909 2.355904 2.659746 3.701142 28 C 7.629367 4.091433 1.350513 4.048191 4.723918 29 C 7.869735 3.629792 2.359055 4.964197 5.200351 30 C 6.948479 2.353080 3.619723 4.814235 4.758672 31 C 5.628851 1.365218 4.077000 3.698257 3.721474 32 H 8.023994 6.977784 6.930497 4.821375 3.134851 33 H 6.835869 3.492107 5.109547 4.326380 2.141502 34 H 4.173330 4.804944 5.760924 0.976762 3.221731 35 H 2.850324 2.301270 6.250100 3.368206 4.143724 36 H 2.459825 7.269205 10.665300 6.094790 6.879570 37 H 4.445143 8.776635 11.443643 6.642323 7.345705 38 H 6.795459 10.860203 12.771919 8.051188 8.857635 39 H 7.147576 9.796647 9.843236 5.849013 7.509205 40 H 4.948871 7.412440 8.044556 3.673751 5.654988 41 H 6.609753 4.527458 2.593754 2.262845 3.810270 42 H 8.901761 4.517845 2.599508 6.007519 6.169301 43 H 7.380933 2.560524 4.520138 5.782283 5.485593 44 H 4.183959 2.320716 6.165457 3.372835 2.077621 45 H 3.519851 3.845252 6.801123 2.745073 2.045291 46 H 4.239289 4.669917 5.501403 2.640878 5.217564 47 H 3.478166 4.411904 6.603933 3.959211 5.995301 48 H 4.625023 3.491576 4.912625 3.376947 5.305072 6 7 8 9 10 6 N 0.000000 7 N 2.271404 0.000000 8 N 4.466366 6.474631 0.000000 9 N 9.228260 11.324463 7.657214 0.000000 10 C 1.324782 1.363694 5.766622 10.002855 0.000000 11 C 2.214918 1.323773 5.713332 11.403853 2.093670 12 C 2.446209 3.618984 3.405146 10.104803 3.486954 13 C 3.325341 4.452725 3.004380 10.072514 4.325659 14 C 4.634431 5.943490 2.489827 10.087700 5.763237 15 C 5.777384 6.996393 3.190403 10.401914 6.834211 16 C 4.728576 6.466556 1.305136 8.920269 6.007510 17 C 6.051263 8.074658 2.313561 7.780707 7.369313 18 C 5.267602 7.408319 1.386148 6.882071 6.576510 19 C 8.291773 10.446254 6.510383 1.163824 9.151039 20 C 5.658311 7.908989 2.472420 5.408233 6.883018 21 C 6.576109 8.838207 3.746640 4.842820 7.754159 22 C 7.304368 9.563465 4.894328 3.517680 8.374247 23 C 7.232241 9.452449 5.109797 2.596452 8.210580 24 C 6.402951 8.584515 4.265957 3.520396 7.386120 25 C 5.565357 7.775976 2.881747 4.846073 6.682889 26 C 4.075194 4.438629 4.467790 11.420932 4.718183 27 C 4.460282 4.559215 5.234475 11.604804 4.857065 28 C 5.554919 5.153338 6.584804 12.926329 5.719908 29 C 6.248600 5.617219 7.256423 14.012186 6.396448 30 C 5.981150 5.515368 6.730011 13.871333 6.291314 31 C 4.962724 4.945874 5.400127 12.641570 5.501531 32 H 2.103139 2.154452 6.382267 9.703066 1.081353 33 H 3.244023 2.149202 6.215016 12.351233 3.152874 34 H 3.222784 5.020262 1.979930 8.215650 4.366506 35 H 5.112842 6.180419 3.329413 10.980790 6.180423 36 H 6.918476 8.959770 3.356399 7.733591 8.219029 37 H 6.943153 9.158528 4.086835 5.645216 8.144375 38 H 8.135621 10.373771 5.852549 3.497930 9.172684 39 H 6.660532 8.730796 4.904246 3.503295 7.525266 40 H 5.150304 7.258843 2.533393 5.658937 6.247528 41 H 4.246917 4.613013 4.986060 10.807615 4.653357 42 H 7.197925 6.347005 8.329218 15.016204 7.225720 43 H 6.774207 6.184079 7.484860 14.777486 7.057409 44 H 3.274002 3.973666 4.116371 11.035469 4.132439 45 H 2.525296 4.194662 2.789846 9.280047 3.755252 46 H 5.677204 7.024406 3.017256 9.684205 6.717661 47 H 6.670271 7.982051 3.476439 10.565934 7.789075 48 H 6.132725 7.020195 4.200221 11.371263 7.050672 11 12 13 14 15 11 C 0.000000 12 C 2.540403 0.000000 13 C 3.419986 1.563334 0.000000 14 C 4.841278 2.561687 1.576893 0.000000 15 C 5.951863 3.944188 2.581006 1.542940 0.000000 16 C 5.490999 2.991033 2.543218 1.510707 2.493608 17 C 7.256436 4.823594 4.854656 3.934703 4.696091 18 C 6.721640 4.423872 4.311127 3.690266 4.370809 19 C 10.439905 9.025838 8.987221 8.955267 9.299800 20 C 7.438231 5.407764 5.327259 4.955406 5.504029 21 C 8.431673 6.458758 6.578796 6.173456 6.797862 22 C 9.313865 7.541366 7.648280 7.373854 7.915584 23 C 9.318058 7.732851 7.684123 7.575040 7.967818 24 C 8.426639 6.879162 6.644973 6.624021 6.901929 25 C 7.446677 5.676432 5.386054 5.258978 5.589709 26 C 3.363964 2.532773 1.531954 2.554434 3.019486 27 C 3.787940 3.604904 2.546219 3.643099 3.688799 28 C 4.460775 4.747586 3.822875 4.791548 4.681562 29 C 4.773649 5.108059 4.368278 5.147582 5.121214 30 C 4.438358 4.415988 3.863263 4.443474 4.660573 31 C 3.737308 3.127951 2.571995 3.144222 3.637887 32 H 3.137126 4.473476 5.250733 6.664537 7.683171 33 H 1.080617 2.877956 3.626226 4.925252 5.982324 34 H 4.388076 2.662310 1.936269 2.511380 3.119650 35 H 4.958255 2.754983 2.175633 1.092860 2.158950 36 H 8.171909 5.780857 5.912970 4.970472 5.694385 37 H 8.673712 6.613186 6.870806 6.340566 7.075297 38 H 10.151072 8.404170 8.610819 8.305245 8.893702 39 H 8.673546 7.331538 6.982368 7.097597 7.242673 40 H 6.895182 5.182887 4.665508 4.633407 4.819495 41 H 4.064490 3.846140 2.740016 3.885934 3.844281 42 H 5.605369 6.155756 5.451754 6.197976 6.084155 43 H 5.082246 5.093521 4.710033 5.115172 5.370276 44 H 2.737190 1.090857 2.193526 2.833055 4.250955 45 H 3.310039 1.090328 2.185145 2.740036 4.195878 46 H 6.129792 4.249166 2.802747 2.177252 1.091973 47 H 6.901980 4.736037 3.531890 2.179157 1.093234 48 H 5.943756 4.267585 2.847803 2.182712 1.092349 16 17 18 19 20 16 C 0.000000 17 C 2.447069 0.000000 18 C 2.240240 1.373110 0.000000 19 C 7.765743 6.630848 5.718259 0.000000 20 C 3.609605 2.541961 1.473945 4.244414 0.000000 21 C 4.741120 3.037473 2.510127 3.727821 1.406303 22 C 5.999333 4.418022 3.784747 2.459317 2.431126 23 C 6.349611 5.223384 4.285644 1.432629 2.811787 24 C 5.560017 4.956714 3.775331 2.460321 2.430818 25 C 4.173308 3.774136 2.495108 3.729779 1.405544 26 C 3.890377 6.287723 5.803073 10.363442 6.816283 27 C 4.904313 7.287368 6.610480 10.611957 7.434431 28 C 6.159248 8.579214 7.963807 11.953381 8.816351 29 C 6.608875 9.034463 8.606771 12.999529 9.610157 30 C 5.899468 8.256512 8.010776 12.808186 9.149052 31 C 4.555510 6.893214 6.654534 11.558429 7.815221 32 H 6.788639 7.963206 7.082596 8.944097 7.178709 33 H 5.779201 7.678644 7.276490 11.358018 8.139647 34 H 2.480206 4.247348 3.232293 7.154196 3.836849 35 H 2.122616 4.276728 4.346285 9.834671 5.719764 36 H 3.505606 1.079718 2.214712 6.623739 2.943536 37 H 4.848909 2.748993 2.735073 4.592158 2.164922 38 H 6.887480 5.080581 4.657979 2.679432 3.413896 39 H 6.199692 5.895397 4.644169 2.681580 3.413390 40 H 3.792710 4.045125 2.695147 4.602434 2.153997 41 H 4.926992 7.193818 6.341304 9.857997 6.979477 42 H 7.672555 10.100175 9.682700 14.018928 10.680492 43 H 6.540103 8.809931 8.705892 13.696105 9.919043 44 H 3.407284 5.178406 5.047328 9.940309 6.171315 45 H 2.569595 3.957506 3.573314 8.187376 4.523559 46 H 2.783853 4.830924 4.223033 8.619455 5.120837 47 H 2.697337 4.495898 4.406305 9.455424 5.593312 48 H 3.447766 5.727791 5.428360 10.284673 6.555198 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418325 1.405848 0.000000 24 C 2.793159 2.429909 1.404730 0.000000 25 C 2.418512 2.794170 2.418962 1.389061 0.000000 26 C 8.094737 9.140544 9.098765 7.983887 6.768474 27 C 8.771853 9.685521 9.445140 8.217643 7.126865 28 C 10.156894 11.072193 10.809264 9.560642 8.492581 29 C 10.914075 11.928923 11.792823 10.599010 9.449772 30 C 10.387385 11.501248 11.527493 10.428098 9.190972 31 C 9.028640 10.164948 10.250614 9.202425 7.934859 32 H 7.957459 8.410884 8.144591 7.376066 6.863043 33 H 9.160421 10.126246 10.186849 9.278141 8.219289 34 H 5.169645 6.060416 5.902239 4.775946 3.588184 35 H 6.826792 8.099271 8.431047 7.567656 6.189201 36 H 2.937075 4.260896 5.288498 5.297692 4.298861 37 H 1.084730 2.134955 3.395429 3.877642 3.406699 38 H 2.149582 1.084380 2.160298 3.411937 3.878521 39 H 3.877603 3.412217 2.159375 1.084450 2.150243 40 H 3.400029 3.877508 3.400772 2.144715 1.083353 41 H 8.334442 9.133805 8.762013 7.482834 6.493285 42 H 11.991265 12.995664 12.831391 11.617290 10.489244 43 H 11.110613 12.276760 12.386659 11.333569 10.063741 44 H 7.144760 8.305495 8.618085 7.831351 6.591057 45 H 5.473686 6.577201 6.875649 6.145767 4.950636 46 H 6.480340 7.469276 7.350836 6.189144 4.957509 47 H 6.793261 7.950648 8.109148 7.140721 5.827455 48 H 7.863194 8.969191 8.974429 7.858520 6.573414 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415159 1.389378 0.000000 29 C 2.836405 2.436332 1.389075 0.000000 30 C 2.452662 2.794383 2.387607 1.394447 0.000000 31 C 1.399218 2.384346 2.726515 2.399806 1.387925 32 H 5.689115 5.693499 6.532309 7.298022 7.295577 33 H 3.208063 3.720358 4.139150 4.148332 3.683888 34 H 3.211602 3.626886 5.015082 5.901780 5.659213 35 H 2.776626 4.056988 5.015424 5.073710 4.119143 36 H 7.340566 8.362437 9.648775 10.072786 9.249968 37 H 8.396769 9.213772 10.584824 11.228363 10.577947 38 H 10.119295 10.709714 12.098465 12.925561 12.451665 39 H 8.204936 8.255123 9.545980 10.677122 10.647315 40 H 5.947316 6.189779 7.533632 8.540418 8.373724 41 H 2.151359 1.081715 2.148734 3.409586 3.875968 42 H 3.919955 3.411456 2.150016 1.083792 2.168423 43 H 3.418598 3.877882 3.385998 2.168507 1.084094 44 H 2.747383 3.999178 4.938636 4.996521 4.060502 45 H 3.475562 4.511187 5.737409 6.158973 5.448515 46 H 3.342159 3.676530 4.757526 5.462771 5.243722 47 H 4.029581 4.751441 5.664492 5.986639 5.431101 48 H 2.689185 3.217585 3.954663 4.263227 3.873189 31 32 33 34 35 31 C 0.000000 32 H 6.540548 0.000000 33 H 3.178080 4.167012 0.000000 34 H 4.454964 4.995355 4.973365 0.000000 35 H 2.847142 7.156074 4.840658 3.510170 0.000000 36 H 7.889417 8.762991 8.599349 5.287903 5.220126 37 H 9.197362 8.413040 9.338254 5.700441 6.841229 38 H 11.099786 9.166665 10.967089 7.084159 8.968410 39 H 9.497078 7.428059 9.549387 5.053035 8.104002 40 H 7.175807 6.495604 7.629492 2.797475 5.646840 41 H 3.373204 5.348571 4.263331 3.187757 4.539232 42 H 3.394479 8.085308 4.913131 6.954868 6.080689 43 H 2.138081 8.082424 4.189360 6.579362 4.588710 44 H 2.814922 5.169533 2.701576 3.649674 2.583351 45 H 4.117070 4.605358 3.801149 2.563332 3.028235 46 H 4.265725 7.460547 6.311196 2.700188 3.066395 47 H 4.451350 8.634155 6.903059 3.930871 2.519697 48 H 3.087947 7.944403 5.814340 3.788767 2.478588 36 37 38 39 40 36 H 0.000000 37 H 2.316038 0.000000 38 H 4.720482 2.459359 0.000000 39 H 6.311620 4.962049 4.307294 0.000000 40 H 4.771250 4.303484 4.961867 2.474217 0.000000 41 H 8.270345 8.886674 10.179746 7.418168 5.511031 42 H 11.134406 12.310988 13.997561 11.654859 9.559930 43 H 9.753792 11.217800 13.195686 11.605622 9.288831 44 H 6.069551 7.159513 9.115433 8.341435 6.142491 45 H 4.863027 5.577796 7.397976 6.711582 4.629882 46 H 5.841399 6.915372 8.493916 6.413604 4.079799 47 H 5.386014 6.979481 8.878967 7.558862 5.173514 48 H 6.722361 8.141244 9.957363 8.124236 5.738699 41 42 43 44 45 41 H 0.000000 42 H 4.293052 0.000000 43 H 4.959573 2.529540 0.000000 44 H 4.485962 5.996455 4.537171 0.000000 45 H 4.592480 7.217762 6.094640 1.772025 0.000000 46 H 3.522255 6.416533 6.075755 4.788980 4.429051 47 H 4.923340 6.899995 6.008169 4.936688 4.839932 48 H 3.581982 5.158890 4.566508 4.439456 4.755596 46 47 48 46 H 0.000000 47 H 1.775346 0.000000 48 H 1.773645 1.770790 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): 0.2276067 0.0713033 0.0647563 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 3103.3218613547 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000383 -0.000065 0.000022 Rot= 1.000000 0.000001 0.000004 -0.000009 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 903. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3075 2974. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 916. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2807 370. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427062 A.U. after 6 cycles NFock= 6 Conv=0.42D-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 0.000000271 0.000002636 -0.000000241 2 9 0.000001516 -0.000000750 0.000002853 3 9 -0.000001394 0.000001137 0.000000833 4 8 0.000000366 0.000000040 -0.000004272 5 7 0.000001974 -0.000002169 0.000001392 6 7 0.000001270 -0.000001656 0.000002797 7 7 -0.000003051 -0.000000096 -0.000000669 8 7 -0.000001721 0.000003003 -0.000000267 9 7 -0.000003315 -0.000000059 -0.000002513 10 6 -0.000005278 -0.000001142 -0.000002847 11 6 0.000004345 0.000003108 0.000003761 12 6 0.000002115 -0.000000388 -0.000001746 13 6 0.000002980 -0.000001383 0.000000234 14 6 0.000002918 0.000001933 0.000001311 15 6 -0.000001497 0.000001931 0.000000290 16 6 0.000000979 -0.000003848 -0.000000735 17 6 -0.000001360 -0.000002769 -0.000000362 18 6 -0.000000053 0.000001037 -0.000001076 19 6 0.000003578 -0.000002131 0.000002066 20 6 -0.000000018 -0.000000622 0.000001660 21 6 0.000001540 -0.000001095 0.000000272 22 6 -0.000001215 -0.000000052 -0.000003756 23 6 -0.000001243 -0.000000693 -0.000000233 24 6 -0.000003415 0.000001225 -0.000001128 25 6 0.000001015 -0.000002300 0.000000149 26 6 -0.000002037 0.000003757 -0.000000404 27 6 0.000001636 -0.000000272 -0.000001278 28 6 0.000000652 0.000000184 -0.000000365 29 6 0.000000589 0.000001465 0.000000453 30 6 0.000001690 -0.000000293 0.000000678 31 6 0.000000578 -0.000000729 -0.000000446 32 1 0.000000226 0.000000092 0.000000524 33 1 0.000000734 0.000001071 -0.000000951 34 1 0.000001162 -0.000002909 0.000009115 35 1 -0.000002108 0.000001651 -0.000001162 36 1 0.000000130 -0.000001565 0.000000651 37 1 -0.000001419 0.000000488 0.000000038 38 1 -0.000000713 -0.000000970 0.000001077 39 1 0.000001068 -0.000001279 -0.000000791 40 1 0.000000238 0.000000065 -0.000001202 41 1 -0.000000505 0.000001614 -0.000000179 42 1 0.000000445 0.000001046 -0.000000150 43 1 -0.000000636 0.000001253 0.000000128 44 1 -0.000002167 0.000001274 -0.000001526 45 1 -0.000001333 -0.000000353 0.000000843 46 1 0.000000969 0.000000159 0.000000405 47 1 -0.000000910 -0.000001086 -0.000000458 48 1 0.000000405 0.000000439 -0.000002773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009115 RMS 0.000001849 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 0.000009538 RMS 0.000001596 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= -5.76D-09 DEPred=-7.18D-09 R= 8.03D-01 Trust test= 8.03D-01 RLast= 7.02D-04 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00227 0.00250 0.00356 0.00643 0.00786 Eigenvalues --- 0.00906 0.01073 0.01219 0.01520 0.01559 Eigenvalues --- 0.01738 0.01811 0.01858 0.02017 0.02020 Eigenvalues --- 0.02084 0.02093 0.02113 0.02124 0.02129 Eigenvalues --- 0.02131 0.02159 0.02161 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02210 0.02220 0.02226 Eigenvalues --- 0.02287 0.02391 0.02443 0.02480 0.02989 Eigenvalues --- 0.04238 0.04393 0.04714 0.05091 0.05359 Eigenvalues --- 0.05518 0.05555 0.05873 0.06407 0.06687 Eigenvalues --- 0.07372 0.08078 0.08209 0.09732 0.12669 Eigenvalues --- 0.15296 0.15876 0.15963 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16017 0.16100 0.16826 0.17630 Eigenvalues --- 0.18503 0.19044 0.20238 0.21995 0.22127 Eigenvalues --- 0.22269 0.22803 0.23002 0.23092 0.23577 Eigenvalues --- 0.23881 0.24218 0.24308 0.24727 0.24960 Eigenvalues --- 0.24998 0.25017 0.25088 0.25169 0.25783 Eigenvalues --- 0.26578 0.28127 0.28625 0.28973 0.30009 Eigenvalues --- 0.30529 0.32135 0.32990 0.34281 0.34345 Eigenvalues --- 0.34478 0.34697 0.34831 0.34943 0.35253 Eigenvalues --- 0.35318 0.35357 0.35385 0.35423 0.35471 Eigenvalues --- 0.35512 0.35693 0.35813 0.35947 0.36047 Eigenvalues --- 0.37355 0.38289 0.40550 0.41160 0.41855 Eigenvalues --- 0.42440 0.42780 0.44783 0.44912 0.45616 Eigenvalues --- 0.45706 0.46015 0.46215 0.46427 0.47024 Eigenvalues --- 0.47441 0.47913 0.48532 0.49565 0.50633 Eigenvalues --- 0.51448 0.51720 0.52844 0.53956 0.58390 Eigenvalues --- 0.62367 0.63289 1.25468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.19597240D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.76941 0.19085 0.01870 0.00872 0.01233 Iteration 1 RMS(Cart)= 0.00009216 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26477 0.00000 0.00000 0.00000 0.00000 3.26477 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 -0.00001 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84581 0.00001 0.00000 0.00001 0.00001 1.84582 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50157 -0.00001 0.00000 -0.00001 -0.00001 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61944 0.00000 0.00000 0.00000 0.00000 2.61944 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00001 0.00000 2.04207 R18 2.95427 0.00000 0.00000 -0.00001 -0.00001 2.95427 R19 2.06142 0.00000 0.00000 0.00001 0.00001 2.06143 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R21 2.97990 0.00000 0.00000 0.00000 0.00000 2.97990 R22 2.89497 0.00000 0.00000 0.00000 0.00000 2.89497 R23 2.91573 0.00000 0.00000 0.00000 0.00000 2.91573 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00001 0.00001 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 R28 2.06424 0.00000 0.00000 0.00001 0.00001 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00001 0.00000 2.70728 R33 2.65753 0.00000 0.00000 0.00000 0.00000 2.65753 R34 2.65609 0.00000 0.00000 0.00000 0.00000 2.65609 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04984 0.00000 0.00000 0.00001 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04931 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04724 0.00000 0.00000 0.00001 0.00000 2.04724 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64414 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62554 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04415 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55830 A2 1.86621 0.00000 0.00001 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0.00000 0.00000 0.00000 3.13834 D87 -3.11663 0.00000 0.00000 0.00001 0.00001 -3.11662 D88 0.01560 0.00000 0.00000 0.00001 0.00001 0.01561 D89 3.14041 0.00000 0.00000 0.00000 0.00001 3.14042 D90 0.00162 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00814 0.00000 0.00000 0.00000 0.00001 0.00814 D92 -3.13065 0.00000 0.00000 0.00000 0.00000 -3.13065 D93 3.13985 0.00000 0.00000 -0.00001 -0.00001 3.13984 D94 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D95 -0.00455 0.00000 0.00000 0.00000 0.00000 -0.00456 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13848 0.00000 0.00000 0.00000 -0.00001 3.13847 D100 0.00473 0.00000 0.00000 -0.00001 -0.00001 0.00472 D101 -3.12818 0.00000 0.00000 0.00000 -0.00001 -3.12819 D102 0.01056 0.00000 -0.00001 -0.00001 -0.00001 0.01055 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13794 0.00000 0.00000 0.00000 0.00000 3.13794 D105 -0.01178 0.00000 0.00001 0.00001 0.00002 -0.01176 D106 3.12800 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13885 0.00000 0.00000 0.00001 0.00001 -3.13884 D108 0.00094 0.00000 0.00000 0.00000 -0.00001 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D111 0.00334 0.00000 0.00000 0.00000 0.00001 0.00334 D112 -3.13855 0.00000 0.00000 0.00001 0.00001 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 -0.00001 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 -0.00001 -0.00001 0.00036 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00001 0.00001 -0.00025 D118 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14088 D119 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13940 0.00000 0.00000 -0.00001 -0.00001 3.13939 D122 -0.00042 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00313 0.00000 0.00000 -0.00001 -0.00001 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000504 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-1.613934D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976585 7.971842 6.696444 2 9 0 -2.018522 10.810639 2.783556 3 9 0 2.365867 9.377265 -0.103883 4 8 0 1.105034 8.435106 4.443846 5 7 0 1.123701 11.228289 5.091032 6 7 0 2.130016 10.950818 5.965080 7 7 0 2.712860 12.668241 4.597579 8 7 0 -0.485800 7.370586 6.501316 9 7 0 3.756236 4.178722 12.019468 10 6 0 3.052313 11.839232 5.625770 11 6 0 1.495253 12.251087 4.288102 12 6 0 -0.101991 10.449545 5.098597 13 6 0 -0.046152 9.200820 4.159676 14 6 0 -1.344348 8.330881 4.370592 15 6 0 -1.358697 7.096565 3.444891 16 6 0 -1.465595 7.883854 5.808542 17 6 0 -2.188959 7.268498 8.063817 18 6 0 -0.866979 7.020821 7.787306 19 6 0 2.976383 4.663751 11.304583 20 6 0 0.121999 6.424620 8.703263 21 6 0 -0.118975 6.346564 10.086565 22 6 0 0.809799 5.769197 10.941054 23 6 0 2.014322 5.259249 10.425804 24 6 0 2.270088 5.339963 9.046914 25 6 0 1.332127 5.916704 8.200105 26 6 0 0.065287 9.652932 2.700204 27 6 0 1.180432 9.302773 1.930687 28 6 0 1.277692 9.732174 0.612913 29 6 0 0.299825 10.510558 0.006756 30 6 0 -0.817136 10.868133 0.761090 31 6 0 -0.911331 10.437740 2.077230 32 1 0 4.000524 11.895753 6.142516 33 1 0 0.856254 12.653367 3.515064 34 1 0 0.961442 8.018541 5.315586 35 1 0 -2.208013 8.957663 4.134844 36 1 0 -2.739513 7.061309 8.969221 37 1 0 -1.032450 6.755896 10.504481 38 1 0 0.614790 5.717116 12.006485 39 1 0 3.199265 4.948627 8.647511 40 1 0 1.528532 5.971412 7.136108 41 1 0 1.965101 8.699828 2.367561 42 1 0 0.413203 10.825687 -1.023995 43 1 0 -1.613776 11.473408 0.343633 44 1 0 -0.931181 11.098437 4.813362 45 1 0 -0.250981 10.125452 6.128930 46 1 0 -0.471219 6.484122 3.617246 47 1 0 -2.246458 6.488026 3.636535 48 1 0 -1.373048 7.401196 2.395973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928220 0.000000 3 F 8.761362 5.441942 0.000000 4 O 4.684915 4.261024 4.812401 0.000000 5 N 5.476691 3.920770 5.653000 2.867241 0.000000 6 N 5.957061 5.229924 6.274074 3.113446 1.361478 7 N 7.670150 5.396975 5.749320 4.530803 2.200542 8 N 2.569746 5.291969 7.469097 2.810184 4.411493 9 N 9.383668 12.752734 13.263997 9.084917 10.228874 10 C 7.242283 5.903350 6.273868 4.095963 2.092544 11 C 6.641490 4.084747 5.320371 3.839041 1.352354 12 C 4.117696 3.027027 5.857124 2.437944 1.452178 13 C 4.066082 2.894039 4.901725 1.411489 2.519248 14 C 2.864035 3.020330 5.906060 2.452693 3.873664 15 C 3.735810 3.829763 5.627412 2.976504 5.093449 16 C 1.754766 4.245273 7.201885 2.962163 4.290049 17 C 1.727644 6.360579 9.586691 5.031456 5.957441 18 C 2.558292 6.381715 8.847315 4.131314 5.379172 19 C 8.222909 11.633624 12.358926 8.049520 9.226799 20 C 4.002805 7.672153 9.556091 4.811553 6.093182 21 C 4.722328 8.767564 10.918096 6.140071 7.094423 22 C 6.099595 9.998015 11.723060 7.029078 8.007683 23 C 6.795252 10.270624 11.311761 6.833497 8.054964 24 C 6.322901 9.356822 10.002303 5.667935 7.185791 25 C 5.004956 8.032213 9.055403 4.528067 6.158142 26 C 5.296130 2.385266 3.637522 2.367375 3.052548 27 C 6.462555 3.637905 2.355903 2.659794 3.701164 28 C 7.629352 4.091431 1.350512 4.048240 4.723942 29 C 7.869681 3.629793 2.359052 4.964235 5.200362 30 C 6.948392 2.353084 3.619720 4.814255 4.758672 31 C 5.628772 1.365218 4.076995 3.698263 3.721468 32 H 8.023962 6.977749 6.930540 4.821350 3.134842 33 H 6.835826 3.492146 5.109653 4.326460 2.141507 34 H 4.173369 4.804911 5.761006 0.976768 3.221682 35 H 2.850324 2.301175 6.250060 3.368209 4.143712 36 H 2.459835 7.269096 10.665354 6.094824 6.879571 37 H 4.445146 8.776443 11.443667 6.642279 7.345524 38 H 6.795461 10.860051 12.771999 8.051168 8.857511 39 H 7.147560 9.796655 9.843489 5.849114 7.509372 40 H 4.948849 7.412450 8.044777 3.673882 5.655173 41 H 6.609800 4.527452 2.593756 2.262908 3.810297 42 H 8.901701 4.517849 2.599505 6.007561 6.169315 43 H 7.380815 2.560529 4.520137 5.782297 5.485587 44 H 4.183931 2.320614 6.165408 3.372840 2.077619 45 H 3.519805 3.845153 6.801149 2.745096 2.045295 46 H 4.239297 4.669896 5.501466 2.640867 5.217560 47 H 3.478195 4.411861 6.603936 3.959213 5.995301 48 H 4.625043 3.491584 4.912598 3.376929 5.305068 6 7 8 9 10 6 N 0.000000 7 N 2.271411 0.000000 8 N 4.466330 6.474627 0.000000 9 N 9.228298 11.324531 7.657210 0.000000 10 C 1.324780 1.363694 5.766595 10.002914 0.000000 11 C 2.214922 1.323768 5.713333 11.403909 2.093661 12 C 2.446206 3.618981 3.405131 10.104830 3.486943 13 C 3.325310 4.452743 3.004384 10.072535 4.325637 14 C 4.634400 5.943497 2.489830 10.087699 5.763213 15 C 5.777347 6.996417 3.190418 10.401909 6.834188 16 C 4.728551 6.466551 1.305135 8.920264 6.007488 17 C 6.051257 8.074643 2.313564 7.780696 7.369301 18 C 5.267576 7.408303 1.386147 6.882067 6.576486 19 C 8.291794 10.446302 6.510380 1.163823 9.151077 20 C 5.658290 7.908983 2.472417 5.408229 6.883002 21 C 6.575998 8.838091 3.746624 4.842821 7.754041 22 C 7.304279 9.563374 4.894313 3.517681 8.374153 23 C 7.232247 9.452477 5.109791 2.596452 8.210598 24 C 6.403047 8.584655 4.265960 3.520397 7.386244 25 C 5.565452 7.776109 2.881756 4.846073 6.683006 26 C 4.075172 4.438667 4.467801 11.420979 4.718174 27 C 4.460279 4.559280 5.234532 11.604920 4.857078 28 C 5.554929 5.153423 6.584853 12.926466 5.719940 29 C 6.248604 5.617294 7.256441 14.012286 6.396474 30 C 5.981141 5.515425 6.729993 13.871374 6.291326 31 C 4.962703 4.945914 5.400097 12.641582 5.501526 32 H 2.103137 2.154448 6.382239 9.703134 1.081353 33 H 3.244029 2.149197 6.215029 12.351292 3.152868 34 H 3.222678 5.020230 1.979977 8.215663 4.366421 35 H 5.112819 6.180413 3.329417 10.980794 6.180398 36 H 6.918487 8.959761 3.356402 7.733568 8.219030 37 H 6.942962 9.158312 4.086808 5.645221 8.144164 38 H 8.135485 10.373617 5.852533 3.497929 9.172532 39 H 6.660707 8.731036 4.904258 3.503294 7.525486 40 H 5.150492 7.259083 2.533413 5.658941 6.247746 41 H 4.246915 4.613071 4.986153 10.807769 4.653366 42 H 7.197935 6.347088 8.329239 15.016322 7.225756 43 H 6.774197 6.184130 7.484820 14.777503 7.057421 44 H 3.274015 3.973649 4.116361 11.035502 4.132434 45 H 2.525316 4.194659 2.789820 9.280077 3.755258 46 H 5.677157 7.024439 3.017265 9.684192 6.717637 47 H 6.670244 7.982074 3.476464 10.565926 7.789059 48 H 6.132683 7.020220 4.200236 11.371260 7.050644 11 12 13 14 15 11 C 0.000000 12 C 2.540403 0.000000 13 C 3.420022 1.563331 0.000000 14 C 4.841297 2.561675 1.576893 0.000000 15 C 5.951901 3.944176 2.581004 1.542940 0.000000 16 C 5.491000 2.991021 2.543222 1.510707 2.493611 17 C 7.256420 4.823590 4.854668 3.934708 4.696102 18 C 6.721625 4.423856 4.311131 3.690267 4.370822 19 C 10.439944 9.025855 8.987236 8.955266 9.299799 20 C 7.438225 5.407755 5.327265 4.955405 5.504039 21 C 8.431565 6.458681 6.578761 6.173443 6.797885 22 C 9.313781 7.541308 7.648253 7.373842 7.915601 23 C 9.318080 7.732858 7.684133 7.575037 7.967819 24 C 8.426761 6.879229 6.645019 6.624026 6.901912 25 C 7.446796 5.676503 5.386106 5.258986 5.589693 26 C 3.364020 2.532758 1.531954 2.554425 3.019487 27 C 3.788017 3.604906 2.546232 3.643107 3.688813 28 C 4.460859 4.747579 3.822882 4.791542 4.681568 29 C 4.773720 5.108035 4.368278 5.147559 5.121212 30 C 4.438414 4.415950 3.863254 4.443434 4.660558 31 C 3.737356 3.127911 2.571981 3.144180 3.637868 32 H 3.137116 4.473468 5.250705 6.664509 7.683139 33 H 1.080619 2.877958 3.626285 4.925289 5.982389 34 H 4.388066 2.662283 1.936274 2.511421 3.119709 35 H 4.958256 2.754969 2.175634 1.092863 2.158949 36 H 8.171898 5.780864 5.912988 4.970481 5.694394 37 H 8.673510 6.613046 6.870734 6.340540 7.075330 38 H 10.150932 8.404080 8.610775 8.305230 8.893729 39 H 8.673755 7.331656 6.982445 7.097612 7.242645 40 H 6.895401 5.183023 4.665603 4.633423 4.819454 41 H 4.064563 3.846158 2.740037 3.885963 3.844310 42 H 5.605441 6.155732 5.451756 6.197952 6.084153 43 H 5.082291 5.093474 4.710020 5.115122 5.370253 44 H 2.737167 1.090861 2.193520 2.833041 4.250937 45 H 3.310031 1.090330 2.185145 2.740016 4.195862 46 H 6.129840 4.249153 2.802741 2.177247 1.091975 47 H 6.902015 4.736031 3.531894 2.179164 1.093237 48 H 5.943799 4.267574 2.847797 2.182718 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447076 0.000000 18 C 2.240239 1.373110 0.000000 19 C 7.765738 6.630839 5.718256 0.000000 20 C 3.609602 2.541958 1.473944 4.244412 0.000000 21 C 4.741110 3.037483 2.510125 3.727823 1.406302 22 C 5.999322 4.418025 3.784743 2.459319 2.431122 23 C 6.349605 5.223374 4.285640 1.432631 2.811783 24 C 5.560014 4.956695 3.775326 2.460323 2.430815 25 C 4.173307 3.774118 2.495104 3.729780 1.405544 26 C 3.890373 6.287725 5.803079 10.363482 6.816299 27 C 4.904340 7.287410 6.610536 10.612064 7.434503 28 C 6.159260 8.579239 7.963853 11.953505 8.816423 29 C 6.608858 9.034446 8.606779 12.999616 9.610190 30 C 5.899423 8.256457 8.010742 12.808216 9.149038 31 C 4.555462 6.893159 6.654492 11.558431 7.815192 32 H 6.788618 7.963201 7.082576 8.944141 7.178696 33 H 5.779212 7.678625 7.276480 11.358060 8.139646 34 H 2.480253 4.247394 3.232331 7.154208 3.836874 35 H 2.122620 4.276736 4.346286 9.834673 5.719766 36 H 3.505615 1.079720 2.214712 6.623720 2.943529 37 H 4.848891 2.749021 2.735070 4.592165 2.164921 38 H 6.887470 5.080593 4.657978 2.679434 3.413895 39 H 6.199695 5.895376 4.644166 2.681579 3.413389 40 H 3.792711 4.045097 2.695142 4.602438 2.153998 41 H 4.927051 7.193903 6.341401 9.858142 6.979592 42 H 7.672537 10.100156 9.682710 14.019029 10.680530 43 H 6.540038 8.809843 8.705831 13.696110 9.919002 44 H 3.407276 5.178406 5.047318 9.940332 6.171312 45 H 2.569572 3.957490 3.573290 8.187396 4.523546 46 H 2.783848 4.830928 4.223040 8.619447 5.120842 47 H 2.697350 4.495917 4.406329 9.455422 5.593330 48 H 3.447775 5.727807 5.428375 10.284673 6.555210 21 22 23 24 25 21 C 0.000000 22 C 1.387849 0.000000 23 C 2.418325 1.405847 0.000000 24 C 2.793160 2.429908 1.404731 0.000000 25 C 2.418513 2.794170 2.418961 1.389060 0.000000 26 C 8.094711 9.140531 9.098796 7.983957 6.768544 27 C 8.771885 9.685569 9.445236 8.217780 7.126996 28 C 10.156924 11.072245 10.809372 9.560792 8.492718 29 C 10.914063 11.928933 11.792892 10.599124 9.449873 30 C 10.387323 11.501206 11.527507 10.428158 9.191024 31 C 9.028565 10.164889 10.250605 9.202459 7.934889 32 H 7.957342 8.410790 8.144614 7.376200 6.863165 33 H 9.160320 10.126169 10.186876 9.278264 8.219410 34 H 5.169627 6.060399 5.902252 4.775997 3.588255 35 H 6.826778 8.099259 8.431047 7.567666 6.189214 36 H 2.937097 4.260903 5.288479 5.297657 4.298827 37 H 1.084732 2.134960 3.395433 3.877644 3.406702 38 H 2.149583 1.084382 2.160298 3.411938 3.878522 39 H 3.877605 3.412217 2.159375 1.084452 2.150244 40 H 3.400031 3.877510 3.400775 2.144717 1.083355 41 H 8.334521 9.133898 8.762150 7.483011 6.493458 42 H 11.991258 12.995683 12.831473 11.617417 10.489354 43 H 11.110521 12.276688 12.386648 11.333607 10.063769 44 H 7.144693 8.305445 8.618098 7.831418 6.591126 45 H 5.473600 6.577139 6.875657 6.145838 4.950713 46 H 6.480362 7.469290 7.350829 6.189116 4.957481 47 H 6.793312 7.950687 8.109150 7.140688 5.827422 48 H 7.863215 8.969206 8.974430 7.858507 6.573404 26 27 28 29 30 26 C 0.000000 27 C 1.399399 0.000000 28 C 2.415159 1.389379 0.000000 29 C 2.836405 2.436334 1.389076 0.000000 30 C 2.452661 2.794384 2.387606 1.394446 0.000000 31 C 1.399216 2.384345 2.726513 2.399805 1.387925 32 H 5.689099 5.693503 6.532335 7.298046 7.295587 33 H 3.208152 3.720461 4.139258 4.148429 3.683975 34 H 3.211627 3.626948 5.015146 5.901827 5.659235 35 H 2.776595 4.056965 5.015377 5.073642 4.119059 36 H 7.340571 8.362481 9.648800 10.072769 9.249911 37 H 8.396701 9.213760 10.584806 11.228298 10.577831 38 H 10.119262 10.709743 12.098496 12.925547 12.451598 39 H 8.205045 8.255301 9.546179 10.677287 10.647425 40 H 5.947429 6.189955 7.533812 8.540563 8.373821 41 H 2.151360 1.081715 2.148735 3.409587 3.875969 42 H 3.919956 3.411458 2.150018 1.083793 2.168424 43 H 3.418598 3.877885 3.386000 2.168509 1.084096 44 H 2.747339 3.999142 4.938579 4.996442 4.060413 45 H 3.475552 4.511207 5.737417 6.158953 5.448468 46 H 3.342179 3.676577 4.757578 5.462813 5.243742 47 H 4.029579 4.751451 5.664488 5.986620 5.431066 48 H 2.689178 3.217569 3.954642 4.263214 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540541 0.000000 33 H 3.178164 4.167003 0.000000 34 H 4.454970 4.995258 4.973385 0.000000 35 H 2.847066 7.156049 4.840670 3.510206 0.000000 36 H 7.889365 8.763002 8.599330 5.287949 5.220139 37 H 9.197239 8.412829 9.338058 5.700395 6.841199 38 H 11.099704 9.166509 10.966956 7.084127 8.968394 39 H 9.497155 7.428296 9.549594 5.053113 8.104023 40 H 7.175881 6.495828 7.629708 2.797611 5.646862 41 H 3.373202 5.348567 4.263423 3.187841 4.539233 42 H 3.394479 8.085344 4.913223 6.954920 6.080617 43 H 2.138082 8.082437 4.189430 6.579375 4.588613 44 H 2.814841 5.169533 2.701538 3.649659 2.583331 45 H 4.117020 4.605371 3.801134 2.563313 3.028214 46 H 4.265729 7.460511 6.311276 2.700244 3.066393 47 H 4.451319 8.634132 6.903116 3.930943 2.519702 48 H 3.087941 7.944363 5.814418 3.788812 2.478594 36 37 38 39 40 36 H 0.000000 37 H 2.316110 0.000000 38 H 4.720506 2.459365 0.000000 39 H 6.311578 4.962053 4.307296 0.000000 40 H 4.771204 4.303485 4.961871 2.474223 0.000000 41 H 8.270432 8.886712 10.179821 7.418385 5.511250 42 H 11.134384 12.310924 13.997554 11.655041 9.560084 43 H 9.753701 11.217651 13.195587 11.605711 9.288906 44 H 6.069566 7.159382 9.115353 8.341549 6.142615 45 H 4.863026 5.577639 7.397881 6.711704 4.630024 46 H 5.841399 6.915407 8.493942 6.413561 4.079738 47 H 5.386028 6.979559 8.879026 7.558805 5.173437 48 H 6.722376 8.141272 9.957387 8.124215 5.738670 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529544 0.000000 44 H 4.485946 5.996373 4.537072 0.000000 45 H 4.592528 7.217742 6.094576 1.772030 0.000000 46 H 3.522317 6.416580 6.075767 4.788962 4.429034 47 H 4.923371 6.899973 6.008121 4.936676 4.839920 48 H 3.581968 5.158877 4.566504 4.439438 4.755583 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773648 1.770795 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): 0.2276094 0.0713027 0.0647561 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 3103.3216590343 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000035 0.000018 -0.000031 Rot= 1.000000 -0.000001 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 3654. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3654 3392. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 3654. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2828 2706. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 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 -0.000001869 0.000000123 -0.000001219 2 9 -0.000000157 0.000000463 0.000000406 3 9 -0.000000116 0.000000724 0.000000394 4 8 -0.000000001 -0.000000110 -0.000001450 5 7 -0.000000568 -0.000001833 0.000001233 6 7 0.000001073 -0.000000029 -0.000001254 7 7 -0.000000349 -0.000001680 0.000001223 8 7 -0.000000008 0.000001438 -0.000000913 9 7 -0.000001052 -0.000000644 -0.000000766 10 6 0.000001422 0.000001605 0.000001324 11 6 -0.000001061 0.000000921 0.000000699 12 6 0.000000492 0.000001738 -0.000000339 13 6 0.000000349 -0.000000848 0.000000819 14 6 0.000000615 0.000001980 0.000000105 15 6 -0.000001102 -0.000000034 -0.000000313 16 6 0.000000357 -0.000000834 0.000000177 17 6 -0.000000209 -0.000000482 0.000000029 18 6 -0.000000355 -0.000000459 -0.000001044 19 6 0.000000079 -0.000001286 -0.000000473 20 6 -0.000000322 -0.000000695 0.000000507 21 6 0.000000062 -0.000000426 0.000000913 22 6 -0.000001111 -0.000000590 -0.000001107 23 6 -0.000000317 -0.000000722 -0.000000002 24 6 -0.000001077 -0.000000035 -0.000000965 25 6 0.000001020 -0.000001695 -0.000000916 26 6 0.000000432 0.000000966 -0.000000064 27 6 0.000000287 0.000000001 0.000000339 28 6 0.000000450 0.000000923 0.000000004 29 6 0.000000206 0.000000711 -0.000000037 30 6 0.000000142 0.000000741 0.000000565 31 6 0.000000882 0.000000763 -0.000000985 32 1 0.000000090 -0.000000223 0.000000632 33 1 0.000000793 0.000000341 0.000000451 34 1 0.000000906 -0.000001058 0.000002925 35 1 -0.000000453 -0.000000078 0.000000417 36 1 0.000000476 -0.000000712 -0.000000440 37 1 -0.000000203 -0.000000201 -0.000000552 38 1 -0.000000501 -0.000000825 -0.000000206 39 1 -0.000000037 -0.000000641 -0.000000428 40 1 -0.000000038 -0.000000131 -0.000000037 41 1 0.000000041 0.000000796 0.000000183 42 1 0.000000428 0.000000832 0.000000588 43 1 0.000000358 0.000000760 0.000000471 44 1 0.000000021 -0.000000469 0.000000229 45 1 -0.000000962 0.000000136 0.000000065 46 1 0.000000137 0.000000313 -0.000000213 47 1 0.000000488 0.000000392 -0.000000628 48 1 0.000000260 0.000000072 -0.000000344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002925 RMS 0.000000782 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 0.000002962 RMS 0.000000520 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= -2.08D-09 DEPred=-1.61D-09 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.94D-04 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00227 0.00251 0.00345 0.00359 0.00766 Eigenvalues --- 0.00907 0.01068 0.01213 0.01521 0.01556 Eigenvalues --- 0.01738 0.01812 0.01858 0.02005 0.02020 Eigenvalues --- 0.02084 0.02092 0.02113 0.02121 0.02129 Eigenvalues --- 0.02131 0.02158 0.02161 0.02167 0.02183 Eigenvalues --- 0.02188 0.02194 0.02216 0.02224 0.02228 Eigenvalues --- 0.02287 0.02394 0.02442 0.02502 0.03009 Eigenvalues --- 0.04268 0.04454 0.04780 0.05097 0.05404 Eigenvalues --- 0.05504 0.05555 0.05914 0.06413 0.06738 Eigenvalues --- 0.07399 0.08088 0.08227 0.09723 0.12677 Eigenvalues --- 0.15356 0.15778 0.15903 0.15983 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16006 0.16027 0.16094 0.17014 0.17681 Eigenvalues --- 0.18609 0.19044 0.20231 0.22008 0.22116 Eigenvalues --- 0.22322 0.22786 0.22996 0.23151 0.23596 Eigenvalues --- 0.24022 0.24197 0.24571 0.24713 0.24956 Eigenvalues --- 0.24989 0.25015 0.25146 0.25765 0.25892 Eigenvalues --- 0.26608 0.28120 0.28654 0.29040 0.30008 Eigenvalues --- 0.31808 0.32248 0.32959 0.34342 0.34472 Eigenvalues --- 0.34508 0.34804 0.34886 0.35216 0.35247 Eigenvalues --- 0.35349 0.35385 0.35414 0.35440 0.35490 Eigenvalues --- 0.35672 0.35786 0.35943 0.35998 0.36781 Eigenvalues --- 0.37059 0.38278 0.40650 0.41199 0.41852 Eigenvalues --- 0.42430 0.42994 0.44778 0.45030 0.45608 Eigenvalues --- 0.45790 0.46056 0.46269 0.46457 0.47014 Eigenvalues --- 0.47425 0.47996 0.48408 0.49560 0.50504 Eigenvalues --- 0.50722 0.51693 0.52658 0.53908 0.58345 Eigenvalues --- 0.62981 0.63502 1.25435 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.06229450D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.42251 -0.35134 -0.06290 -0.00264 -0.00562 Iteration 1 RMS(Cart)= 0.00013533 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26477 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84582 0.00000 0.00000 0.00000 0.00001 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46634 R14 2.61944 0.00000 0.00000 0.00000 -0.00001 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06042 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97990 0.00000 0.00000 0.00001 0.00001 2.97990 R22 2.89497 0.00000 0.00000 0.00000 0.00000 2.89497 R23 2.91573 0.00000 0.00000 0.00000 0.00000 2.91573 R24 2.85482 0.00000 0.00000 -0.00001 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65753 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65609 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65666 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04919 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04724 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62554 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04865 A1 1.55830 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00002 0.00001 1.86623 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10740 0.00000 0.00000 0.00001 0.00001 2.10741 A5 2.26603 0.00000 0.00000 0.00000 0.00000 2.26603 A6 1.78593 0.00000 0.00000 0.00001 0.00000 1.78593 A7 1.78611 0.00000 0.00000 0.00000 0.00000 1.78611 A8 1.96627 0.00000 0.00000 0.00000 0.00000 1.96627 A9 2.01251 0.00000 0.00000 -0.00001 0.00000 2.01251 A10 2.12131 0.00000 0.00000 0.00001 0.00001 2.12132 A11 2.14933 0.00000 0.00000 0.00000 0.00000 2.14933 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89781 0.00000 0.00000 0.00000 -0.00001 1.89781 A17 1.85423 0.00000 0.00000 0.00001 0.00001 1.85424 A18 1.92330 0.00000 0.00000 -0.00001 -0.00001 1.92329 A19 1.91240 0.00000 0.00000 0.00000 0.00001 1.91240 A20 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A21 1.91934 0.00000 0.00001 0.00001 0.00001 1.91935 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86771 0.00000 0.00000 -0.00001 0.00000 1.86771 A24 1.90808 0.00000 -0.00001 0.00000 0.00000 1.90808 A25 1.91669 0.00000 0.00000 -0.00001 -0.00001 1.91668 A26 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A27 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A28 1.93546 0.00000 0.00000 -0.00001 0.00000 1.93545 A29 1.88110 0.00000 0.00000 0.00001 0.00001 1.88111 A30 1.91092 0.00000 0.00000 0.00000 0.00000 1.91091 A31 1.89867 0.00000 0.00000 0.00000 0.00000 1.89868 A32 1.88768 0.00000 0.00000 0.00000 0.00000 1.88768 A33 1.92455 0.00000 0.00000 0.00000 -0.00001 1.92454 A34 1.92589 0.00000 0.00000 0.00000 0.00001 1.92590 A35 1.93171 0.00000 0.00000 0.00000 0.00000 1.93172 A36 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A37 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A38 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A39 1.97966 0.00000 0.00000 0.00000 0.00000 1.97966 A40 2.13637 0.00000 0.00000 0.00000 0.00000 2.13636 A41 2.16683 0.00000 0.00001 0.00000 0.00000 2.16683 A42 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A43 2.10522 0.00000 0.00000 0.00001 0.00001 2.10523 A44 2.24614 0.00000 0.00000 -0.00001 -0.00001 2.24613 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A47 2.20658 0.00000 0.00000 0.00000 -0.00001 2.20658 A48 2.11618 0.00000 0.00000 0.00000 0.00000 2.11618 A49 2.09601 0.00000 0.00000 0.00000 0.00000 2.09600 A50 2.07099 0.00000 0.00000 0.00000 0.00001 2.07100 A51 2.11069 0.00000 0.00000 0.00000 0.00000 2.11068 A52 2.09708 0.00000 0.00000 0.00000 -0.00001 2.09708 A53 2.07526 0.00000 0.00000 0.00001 0.00001 2.07527 A54 2.09282 0.00000 0.00000 0.00000 0.00000 2.09281 A55 2.09967 0.00000 0.00000 0.00000 0.00000 2.09967 A56 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A57 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A58 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A59 2.08854 0.00000 0.00000 0.00000 0.00000 2.08854 A60 2.09362 0.00000 0.00000 0.00000 0.00000 2.09361 A61 2.09070 0.00000 0.00000 0.00000 0.00000 2.09070 A62 2.09887 0.00000 0.00000 0.00000 0.00000 2.09887 A63 2.10967 0.00000 0.00000 0.00000 0.00000 2.10967 A64 2.08223 0.00000 0.00000 0.00000 0.00000 2.08222 A65 2.09126 0.00000 0.00000 0.00000 0.00000 2.09127 A66 2.10365 0.00000 0.00000 0.00000 0.00000 2.10365 A67 2.13996 0.00000 0.00000 0.00000 0.00000 2.13996 A68 2.03949 0.00000 0.00000 0.00000 0.00000 2.03948 A69 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A70 2.08913 0.00000 0.00000 0.00000 0.00000 2.08913 A71 2.09965 0.00000 0.00000 0.00000 0.00000 2.09966 A72 2.06984 0.00000 0.00000 0.00000 0.00000 2.06984 A73 2.07473 0.00000 0.00000 0.00000 0.00000 2.07473 A74 2.13861 0.00000 0.00000 0.00000 0.00000 2.13861 A75 2.06181 0.00000 0.00000 0.00000 0.00000 2.06181 A76 2.09937 0.00000 0.00000 0.00000 0.00000 2.09938 A77 2.12200 0.00000 0.00000 0.00000 0.00000 2.12200 A78 2.08039 0.00000 0.00000 0.00000 0.00000 2.08039 A79 2.12172 0.00000 0.00000 0.00000 0.00000 2.12172 A80 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A81 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A82 2.04987 0.00000 0.00000 0.00000 0.00000 2.04986 A83 2.15168 0.00000 0.00000 0.00000 0.00000 2.15168 A84 3.14025 0.00000 -0.00001 0.00000 0.00000 3.14025 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00039 0.00000 -0.00001 0.00001 0.00000 0.00039 D2 3.11521 0.00000 0.00000 0.00001 0.00001 3.11522 D3 0.00642 0.00000 0.00001 -0.00001 0.00000 0.00642 D4 -3.11192 0.00000 0.00001 0.00001 0.00002 -3.11190 D5 1.23057 0.00000 -0.00004 -0.00005 -0.00010 1.23048 D6 -0.87405 0.00000 -0.00004 -0.00006 -0.00010 -0.87415 D7 -2.97154 0.00000 -0.00004 -0.00006 -0.00010 -2.97164 D8 0.00138 0.00000 0.00000 0.00002 0.00002 0.00140 D9 3.11949 0.00000 0.00000 0.00003 0.00002 3.11951 D10 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D11 -3.13574 0.00000 0.00000 -0.00001 -0.00002 -3.13575 D12 -3.11797 0.00000 0.00000 -0.00001 -0.00001 -3.11798 D13 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0.00000 0.00000 -0.00001 -0.00001 2.06778 D51 -1.05877 0.00000 0.00000 -0.00001 -0.00001 -1.05878 D52 -2.10915 0.00000 -0.00001 -0.00001 -0.00002 -2.10917 D53 1.04748 0.00000 -0.00001 -0.00001 -0.00002 1.04746 D54 1.00657 0.00000 0.00000 0.00000 -0.00001 1.00656 D55 3.10198 0.00000 0.00000 -0.00001 -0.00001 3.10197 D56 -1.09067 0.00000 0.00000 0.00000 0.00000 -1.09067 D57 -1.14343 0.00000 0.00000 0.00000 0.00000 -1.14343 D58 0.95198 0.00000 -0.00001 0.00000 0.00000 0.95197 D59 3.04251 0.00000 0.00000 0.00001 0.00000 3.04252 D60 3.08021 0.00000 -0.00001 0.00001 0.00000 3.08022 D61 -1.10756 0.00000 -0.00001 0.00001 0.00000 -1.10756 D62 0.98297 0.00000 -0.00001 0.00001 0.00001 0.98298 D63 2.35628 0.00000 0.00001 0.00007 0.00008 2.35636 D64 -0.81499 0.00000 0.00002 0.00007 0.00009 -0.81491 D65 -1.76923 0.00000 0.00001 0.00006 0.00007 -1.76917 D66 1.34268 0.00000 0.00002 0.00006 0.00008 1.34276 D67 0.29715 0.00000 0.00001 0.00006 0.00007 0.29722 D68 -2.87412 0.00000 0.00002 0.00006 0.00008 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-3.11662 0.00000 0.00000 0.00002 0.00002 -3.11660 D88 0.01561 0.00000 0.00000 0.00001 0.00001 0.01562 D89 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D90 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00814 0.00000 0.00000 0.00001 0.00001 0.00815 D92 -3.13065 0.00000 0.00000 0.00001 0.00001 -3.13064 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00115 0.00000 0.00000 0.00000 0.00000 0.00115 D95 -0.00456 0.00000 0.00000 0.00000 -0.00001 -0.00456 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13847 0.00000 0.00000 0.00000 0.00000 3.13847 D100 0.00472 0.00000 0.00000 0.00000 -0.00001 0.00471 D101 -3.12819 0.00000 0.00000 0.00000 -0.00001 -3.12820 D102 0.01055 0.00000 0.00000 -0.00001 -0.00001 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13794 0.00000 0.00000 -0.00001 -0.00001 3.13793 D105 -0.01176 0.00000 0.00001 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00001 3.12801 D107 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D108 0.00093 0.00000 0.00000 0.00001 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00001 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00334 0.00000 0.00000 0.00001 0.00001 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14153 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00036 0.00000 0.00000 0.00001 0.00000 0.00036 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 -0.00001 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00001 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000834 0.000006 NO RMS Displacement 0.000135 0.000004 NO Predicted change in Energy=-8.527985D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976634 7.971669 6.696363 2 9 0 -2.018511 10.810636 2.783595 3 9 0 2.365889 9.377354 -0.103870 4 8 0 1.105032 8.435035 4.443820 5 7 0 1.123707 11.228236 5.091056 6 7 0 2.130104 10.950674 5.964985 7 7 0 2.712795 12.668284 4.597655 8 7 0 -0.485803 7.370571 6.501290 9 7 0 3.756240 4.178858 12.019524 10 6 0 3.052345 11.839162 5.625724 11 6 0 1.495174 12.251142 4.288225 12 6 0 -0.101976 10.449478 5.098625 13 6 0 -0.046145 9.200775 4.159676 14 6 0 -1.344358 8.330847 4.370563 15 6 0 -1.358713 7.096554 3.444832 16 6 0 -1.465613 7.883784 5.808499 17 6 0 -2.188995 7.268360 8.063748 18 6 0 -0.866993 7.020771 7.787265 19 6 0 2.976387 4.663859 11.304620 20 6 0 0.121997 6.424621 8.703243 21 6 0 -0.118892 6.346796 10.086571 22 6 0 0.809884 5.769461 10.941080 23 6 0 2.014323 5.259324 10.425821 24 6 0 2.270008 5.339819 9.046902 25 6 0 1.332046 5.916526 8.200074 26 6 0 0.065301 9.652935 2.700219 27 6 0 1.180452 9.302803 1.930696 28 6 0 1.277713 9.732242 0.612935 29 6 0 0.299846 10.510639 0.006796 30 6 0 -0.817118 10.868189 0.761136 31 6 0 -0.911316 10.437759 2.077264 32 1 0 4.000599 11.895644 6.142397 33 1 0 0.856108 12.653501 3.515281 34 1 0 0.961486 8.018510 5.315592 35 1 0 -2.208020 8.957641 4.134831 36 1 0 -2.739551 7.061105 8.969137 37 1 0 -1.032295 6.756295 10.504484 38 1 0 0.614945 5.717557 12.006533 39 1 0 3.199124 4.948339 8.647497 40 1 0 1.528385 5.971072 7.136055 41 1 0 1.965123 8.699853 2.367559 42 1 0 0.413226 10.825795 -1.023946 43 1 0 -1.613760 11.473474 0.343695 44 1 0 -0.931171 11.098371 4.813402 45 1 0 -0.250964 10.125369 6.128954 46 1 0 -0.471238 6.484103 3.617179 47 1 0 -2.246478 6.488011 3.636455 48 1 0 -1.373056 7.401207 2.395919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928233 0.000000 3 F 8.761374 5.441940 0.000000 4 O 4.684939 4.261026 4.812402 0.000000 5 N 5.476773 3.920752 5.652967 2.867270 0.000000 6 N 5.957194 5.229900 6.273909 3.113384 1.361480 7 N 7.670227 5.396937 5.749338 4.530891 2.200542 8 N 2.569749 5.291927 7.469101 2.810164 4.411447 9 N 9.383658 12.752670 13.264015 9.084890 10.228764 10 C 7.242401 5.903316 6.273752 4.095975 2.092546 11 C 6.641543 4.084721 5.320461 3.839153 1.352354 12 C 4.117762 3.027029 5.857112 2.437954 1.452178 13 C 4.066110 2.894041 4.901725 1.411490 2.519250 14 C 2.864032 3.020315 5.906070 2.452699 3.873670 15 C 3.735766 3.829748 5.627432 2.976500 5.093453 16 C 1.754768 4.245257 7.201893 2.962168 4.290066 17 C 1.727646 6.360566 9.586699 5.031463 5.957475 18 C 2.558292 6.381675 8.847316 4.131300 5.379143 19 C 8.222902 11.633561 12.358940 8.049492 9.226693 20 C 4.002805 7.672101 9.556093 4.811528 6.093114 21 C 4.722332 8.767433 10.918035 6.139981 7.094200 22 C 6.099596 9.997891 11.723010 7.028996 8.007465 23 C 6.795243 10.270561 11.311771 6.833468 8.054864 24 C 6.322889 9.356829 10.002375 5.667971 7.185832 25 C 5.004946 8.032233 9.055475 4.528119 6.158218 26 C 5.296149 2.385266 3.637521 2.367375 3.052523 27 C 6.462574 3.637905 2.355903 2.659794 3.701133 28 C 7.629363 4.091429 1.350512 4.048240 4.723906 29 C 7.869688 3.629792 2.359050 4.964236 5.200326 30 C 6.948400 2.353082 3.619718 4.814256 4.758638 31 C 5.628785 1.365218 4.076993 3.698264 3.721440 32 H 8.024104 6.977713 6.930362 4.821337 3.134846 33 H 6.835842 3.492126 5.109876 4.326616 2.141508 34 H 4.173430 4.804930 5.761022 0.976772 3.221656 35 H 2.850325 2.301161 6.250071 3.368220 4.143715 36 H 2.459845 7.269099 10.665363 6.094833 6.879626 37 H 4.445152 8.776242 11.443548 6.642137 7.345189 38 H 6.795467 10.859886 12.771914 8.051056 8.857214 39 H 7.147548 9.796713 9.843621 5.849202 7.509510 40 H 4.948830 7.412540 8.044916 3.674026 5.655401 41 H 6.609823 4.527452 2.593758 2.262907 3.810268 42 H 8.901706 4.517847 2.599503 6.007562 6.169279 43 H 7.380817 2.560526 4.520137 5.782298 5.485555 44 H 4.183984 2.320606 6.165392 3.372843 2.077614 45 H 3.519894 3.845157 6.801142 2.745110 2.045304 46 H 4.239250 4.669882 5.501490 2.640851 5.217563 47 H 3.478133 4.411850 6.603958 3.959212 5.995310 48 H 4.625009 3.491576 4.912617 3.376925 5.305067 6 7 8 9 10 6 N 0.000000 7 N 2.271411 0.000000 8 N 4.466288 6.474614 0.000000 9 N 9.228177 11.324454 7.657210 0.000000 10 C 1.324779 1.363695 5.766578 10.002819 0.000000 11 C 2.214922 1.323766 5.713309 11.403823 2.093661 12 C 2.446213 3.618979 3.405064 10.104719 3.486947 13 C 3.325259 4.452774 3.004348 10.072487 4.325624 14 C 4.634389 5.943519 2.489828 10.087700 5.763220 15 C 5.777306 6.996454 3.190454 10.401972 6.834184 16 C 4.728582 6.466582 1.305133 8.920260 6.007526 17 C 6.051352 8.074685 2.313565 7.780681 7.369385 18 C 5.267583 7.408299 1.386144 6.882061 6.576500 19 C 8.291680 10.446229 6.510379 1.163822 9.150990 20 C 5.658242 7.908946 2.472416 5.408224 6.882973 21 C 6.575800 8.837865 3.746595 4.842820 7.753837 22 C 7.304072 9.563152 4.894292 3.517679 8.373943 23 C 7.232146 9.452411 5.109789 2.596453 8.210523 24 C 6.403084 8.584769 4.265980 3.520397 7.386337 25 C 5.565533 7.776254 2.881785 4.846071 6.683137 26 C 4.075075 4.438673 4.467778 11.420945 4.718114 27 C 4.460135 4.559299 5.234525 11.604910 4.856988 28 C 5.554781 5.153425 6.584846 12.926462 5.719833 29 C 6.248479 5.617272 7.256427 14.012271 6.396372 30 C 5.981050 5.515388 6.729968 13.871339 6.291244 31 C 4.962630 4.945887 5.400066 12.641537 5.501465 32 H 2.103139 2.154446 6.382232 9.703047 1.081354 33 H 3.244030 2.149195 6.215008 12.351213 3.152868 34 H 3.222571 5.020250 1.979988 8.215611 4.366378 35 H 5.112824 6.180413 3.329407 10.980780 6.180402 36 H 6.918614 8.959821 3.356399 7.733531 8.219142 37 H 6.942668 9.157945 4.086753 5.645227 8.143840 38 H 8.135203 10.373286 5.852504 3.497927 9.172224 39 H 6.660833 8.731282 4.904294 3.503290 7.525696 40 H 5.150719 7.259405 2.533472 5.658943 6.248043 41 H 4.246751 4.613110 4.986158 10.807771 4.653274 42 H 7.197807 6.347061 8.329227 15.016312 7.225648 43 H 6.774123 6.184079 7.484790 14.777459 7.057344 44 H 3.274044 3.973621 4.116286 11.035382 4.132438 45 H 2.525371 4.194659 2.789748 9.279951 3.755287 46 H 5.677097 7.024492 3.017306 9.684272 6.717630 47 H 6.670224 7.982109 3.476517 10.566014 7.789065 48 H 6.132624 7.020251 4.200266 11.371323 7.050622 11 12 13 14 15 11 C 0.000000 12 C 2.540400 0.000000 13 C 3.420077 1.563330 0.000000 14 C 4.841326 2.561676 1.576897 0.000000 15 C 5.951955 3.944176 2.581005 1.542940 0.000000 16 C 5.491021 2.991022 2.543221 1.510704 2.493608 17 C 7.256431 4.823600 4.854669 3.934705 4.696091 18 C 6.721599 4.423806 4.311103 3.690261 4.370842 19 C 10.439860 9.025746 8.987188 8.955266 9.299859 20 C 7.438168 5.407671 5.327223 4.955402 5.504079 21 C 8.431330 6.458474 6.578645 6.173408 6.797940 22 C 9.313554 7.541109 7.648147 7.373815 7.915664 23 C 9.318000 7.732751 7.684084 7.575034 7.967873 24 C 8.426848 6.879231 6.645038 6.624050 6.901951 25 C 7.446914 5.676535 5.386141 5.259014 5.589721 26 C 3.364072 2.532748 1.531954 2.554429 3.019495 27 C 3.788099 3.604893 2.546233 3.643119 3.688835 28 C 4.460931 4.747566 3.822882 4.791548 4.681585 29 C 4.773761 5.108026 4.368279 5.147559 5.121219 30 C 4.438424 4.415943 3.863255 4.443428 4.660556 31 C 3.737366 3.127906 2.571982 3.144174 3.637865 32 H 3.137114 4.473475 5.250680 6.664513 7.683121 33 H 1.080620 2.877954 3.626378 4.925332 5.982479 34 H 4.388106 2.662260 1.936289 2.511484 3.119788 35 H 4.958258 2.754977 2.175646 1.092864 2.158950 36 H 8.171922 5.780894 5.912998 4.970482 5.694376 37 H 8.673138 6.612746 6.870558 6.340472 7.075381 38 H 10.150607 8.403823 8.610634 8.305191 8.893801 39 H 8.673963 7.331731 6.982515 7.097658 7.242681 40 H 6.895689 5.183176 4.665722 4.633479 4.819458 41 H 4.064661 3.846142 2.740038 3.885982 3.844343 42 H 5.605479 6.155723 5.451757 6.197952 6.084159 43 H 5.082279 5.093469 4.710020 5.115110 5.370245 44 H 2.737123 1.090861 2.193512 2.833022 4.250919 45 H 3.310014 1.090331 2.185149 2.740028 4.195871 46 H 6.129912 4.249145 2.802733 2.177243 1.091976 47 H 6.902061 4.736037 3.531900 2.179170 1.093238 48 H 5.943857 4.267578 2.847802 2.182722 1.092354 16 17 18 19 20 16 C 0.000000 17 C 2.447075 0.000000 18 C 2.240234 1.373110 0.000000 19 C 7.765734 6.630826 5.718251 0.000000 20 C 3.609599 2.541955 1.473945 4.244407 0.000000 21 C 4.741085 3.037502 2.510121 3.727824 1.406300 22 C 5.999303 4.418033 3.784739 2.459319 2.431119 23 C 6.349599 5.223361 4.285634 1.432632 2.811777 24 C 5.560024 4.956669 3.775322 2.460322 2.430811 25 C 4.173323 3.774091 2.495103 3.729778 1.405545 26 C 3.890373 6.287725 5.803059 10.363446 6.816269 27 C 4.904348 7.287417 6.610529 10.612052 7.434490 28 C 6.159263 8.579242 7.963846 11.953499 8.816412 29 C 6.608856 9.034444 8.606764 12.999598 9.610170 30 C 5.899415 8.256449 8.010717 12.808179 9.149005 31 C 4.555453 6.893152 6.654463 11.558385 7.815153 32 H 6.788666 7.963317 7.082614 8.944064 7.178689 33 H 5.779224 7.678603 7.276438 11.357983 8.139583 34 H 2.480306 4.247425 3.232334 7.154158 3.836848 35 H 2.122617 4.276730 4.346273 9.834659 5.719752 36 H 3.505617 1.079720 2.214706 6.623687 2.943514 37 H 4.848842 2.749065 2.735060 4.592172 2.164918 38 H 6.887444 5.080613 4.657976 2.679435 3.413893 39 H 6.199719 5.895344 4.644166 2.681575 3.413389 40 H 3.792742 4.045056 2.695139 4.602440 2.153999 41 H 4.927067 7.193917 6.341404 9.858143 6.979591 42 H 7.672534 10.100153 9.682696 14.019016 10.680513 43 H 6.540024 8.809830 8.705800 13.696065 9.918963 44 H 3.407259 5.178403 5.047256 9.940215 6.171221 45 H 2.569585 3.957511 3.573235 8.187272 4.523450 46 H 2.783841 4.830913 4.223062 8.619523 5.120890 47 H 2.697352 4.495907 4.406363 9.455507 5.593392 48 H 3.447775 5.727800 5.428392 10.284731 6.555246 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405846 0.000000 24 C 2.793162 2.429910 1.404732 0.000000 25 C 2.418517 2.794172 2.418960 1.389058 0.000000 26 C 8.094608 9.140436 9.098760 7.983989 6.768588 27 C 8.771805 9.685497 9.445222 8.217832 7.127057 28 C 10.156846 11.072176 10.809363 9.560849 8.492780 29 C 10.913972 11.928851 11.792872 10.599172 9.449926 30 C 10.387216 11.501105 11.527470 10.428190 9.191064 31 C 9.028451 10.164782 10.250559 9.202482 7.934924 32 H 7.957162 8.410597 8.144554 7.376309 6.863312 33 H 9.160076 10.125939 10.186799 9.278356 8.219527 34 H 5.169534 6.060307 5.902204 4.776012 3.588298 35 H 6.826725 8.099214 8.431031 7.567682 6.189236 36 H 2.937133 4.260915 5.288446 5.297599 4.298770 37 H 1.084734 2.134967 3.395437 3.877648 3.406703 38 H 2.149585 1.084383 2.160298 3.411940 3.878525 39 H 3.877608 3.412218 2.159376 1.084453 2.150245 40 H 3.400034 3.877513 3.400777 2.144720 1.083356 41 H 8.334455 9.133841 8.762149 7.483075 6.493530 42 H 11.991171 12.995604 12.831457 11.617468 10.489409 43 H 11.110405 12.276579 12.386603 11.333631 10.063803 44 H 7.144478 8.305239 8.617984 7.831410 6.591146 45 H 5.473371 6.576922 6.875536 6.145829 4.950739 46 H 6.480435 7.469372 7.350899 6.189161 4.957510 47 H 6.793421 7.950800 8.109229 7.140723 5.827439 48 H 7.863259 8.969259 8.974483 7.858551 6.573437 26 27 28 29 30 26 C 0.000000 27 C 1.399399 0.000000 28 C 2.415158 1.389378 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384345 2.726511 2.399804 1.387924 32 H 5.689016 5.693372 6.532179 7.297905 7.295480 33 H 3.208285 3.720656 4.139459 4.148584 3.684065 34 H 3.211646 3.626965 5.015163 5.901846 5.659255 35 H 2.776605 4.056980 5.015385 5.073644 4.119056 36 H 7.340580 8.362492 9.648808 10.072774 9.249914 37 H 8.396535 9.213620 10.584665 11.228141 10.577656 38 H 10.119130 10.709635 12.098390 12.925425 12.451457 39 H 8.205131 8.255411 9.546294 10.677392 10.647512 40 H 5.947551 6.190093 7.533945 8.540686 8.373931 41 H 2.151360 1.081714 2.148735 3.409589 3.875969 42 H 3.919957 3.411459 2.150019 1.083794 2.168424 43 H 3.418599 3.877887 3.386000 2.168510 1.084097 44 H 2.747323 3.999126 4.938562 4.996428 4.060400 45 H 3.475548 4.511200 5.737409 6.158948 5.448465 46 H 3.342182 3.676598 4.757595 5.462822 5.243741 47 H 4.029591 4.751475 5.664506 5.986629 5.431067 48 H 2.689191 3.217592 3.954659 4.263223 3.873183 31 32 33 34 35 31 C 0.000000 32 H 6.540462 0.000000 33 H 3.178237 4.167002 0.000000 34 H 4.454989 4.995195 4.973466 0.000000 35 H 2.847064 7.156055 4.840671 3.510261 0.000000 36 H 7.889370 8.763153 8.599313 5.287976 5.220142 37 H 9.197057 8.412534 9.337669 5.700259 6.841106 38 H 11.099557 9.166215 10.966624 7.084008 8.968332 39 H 9.497232 7.428522 9.549810 5.053174 8.104065 40 H 7.175988 6.496134 7.629994 2.797760 5.646916 41 H 3.373202 5.348425 4.263627 3.187855 4.539254 42 H 3.394479 8.085190 4.913374 6.954940 6.080618 43 H 2.138082 8.082339 4.189472 6.579395 4.588603 44 H 2.814828 5.169548 2.701465 3.649642 2.583317 45 H 4.117019 4.605414 3.801097 2.563288 3.028230 46 H 4.265724 7.460484 6.311394 2.700317 3.066393 47 H 4.451319 8.634131 6.903187 3.931026 2.519709 48 H 3.087943 7.944321 5.814528 3.788884 2.478602 36 37 38 39 40 36 H 0.000000 37 H 2.316231 0.000000 38 H 4.720545 2.459376 0.000000 39 H 6.311505 4.962058 4.307297 0.000000 40 H 4.771126 4.303484 4.961875 2.474229 0.000000 41 H 8.270447 8.886591 10.179730 7.418507 5.511401 42 H 11.134389 12.310771 13.997435 11.655151 9.560206 43 H 9.753700 11.217465 13.195435 11.605790 9.289007 44 H 6.069587 7.159069 9.115085 8.341613 6.142746 45 H 4.863067 5.577312 7.397604 6.711766 4.630175 46 H 5.841372 6.915479 8.494037 6.413597 4.079728 47 H 5.386006 6.979688 8.879164 7.558817 5.173395 48 H 6.722364 8.141306 9.957447 8.124261 5.738688 41 42 43 44 45 41 H 0.000000 42 H 4.293055 0.000000 43 H 4.959577 2.529545 0.000000 44 H 4.485929 5.996360 4.537060 0.000000 45 H 4.592519 7.217737 6.094573 1.772030 0.000000 46 H 3.522350 6.416589 6.075761 4.788940 4.429034 47 H 4.923406 6.899981 6.008115 4.936664 4.839938 48 H 3.582000 5.158884 4.566499 4.439426 4.755596 46 47 48 46 H 0.000000 47 H 1.775349 0.000000 48 H 1.773649 1.770797 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): 0.2276089 0.0713034 0.0647563 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 3103.3231196920 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000256 -0.000006 -0.000032 Rot= 1.000000 -0.000001 0.000004 -0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 3641 145. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.27D-15 for 3686 3496. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 5 cycles NFock= 5 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 -0.000000778 -0.000000289 -0.000000555 2 9 -0.000000170 0.000000647 0.000000532 3 9 0.000000330 0.000000691 0.000000402 4 8 -0.000000219 -0.000000416 0.000001186 5 7 0.000001642 -0.000002329 0.000001296 6 7 -0.000002289 0.000001329 0.000001349 7 7 -0.000000058 0.000000377 0.000002912 8 7 0.000000639 0.000000095 -0.000000742 9 7 0.000000108 -0.000001402 0.000000076 10 6 0.000003225 0.000000131 -0.000001878 11 6 -0.000002286 0.000000268 -0.000001204 12 6 0.000000322 0.000001839 0.000000055 13 6 -0.000000500 -0.000001654 0.000001229 14 6 0.000001137 0.000001892 -0.000000629 15 6 -0.000000414 -0.000000914 -0.000001225 16 6 -0.000000138 0.000000506 0.000000027 17 6 0.000000550 -0.000000930 0.000000713 18 6 -0.000001104 -0.000000397 0.000000505 19 6 -0.000001443 -0.000000305 -0.000001212 20 6 -0.000000522 -0.000000316 -0.000000761 21 6 -0.000000695 -0.000000398 0.000000858 22 6 -0.000001364 -0.000000548 0.000000518 23 6 0.000000490 -0.000001101 -0.000000278 24 6 0.000000222 -0.000000805 -0.000000796 25 6 0.000000083 -0.000000606 -0.000001139 26 6 0.000000659 0.000000085 -0.000000500 27 6 -0.000000309 0.000000396 0.000000708 28 6 0.000000569 0.000000963 -0.000000687 29 6 0.000000284 0.000000638 0.000000120 30 6 -0.000000373 0.000001009 0.000000465 31 6 0.000000713 0.000000590 -0.000000962 32 1 -0.000000380 -0.000000589 0.000000832 33 1 0.000000935 0.000000129 0.000001186 34 1 -0.000001213 0.000001332 -0.000001909 35 1 0.000000862 -0.000000133 0.000000092 36 1 0.000000091 -0.000000431 -0.000000755 37 1 0.000000246 -0.000000741 -0.000000748 38 1 -0.000000348 -0.000000847 -0.000000839 39 1 -0.000000648 -0.000000330 -0.000000255 40 1 -0.000000136 -0.000000449 0.000000352 41 1 0.000000056 0.000000472 0.000000089 42 1 0.000000479 0.000000760 0.000000714 43 1 0.000000827 0.000000482 0.000000636 44 1 0.000000708 -0.000000547 0.000000882 45 1 -0.000000568 -0.000000033 -0.000000273 46 1 -0.000000297 0.000000562 -0.000000469 47 1 0.000000871 0.000001215 -0.000000515 48 1 0.000000207 0.000000100 0.000000597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003225 RMS 0.000000905 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 0.000002858 RMS 0.000000461 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= -9.50D-10 DEPred=-8.53D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 6.48D-04 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00206 0.00229 0.00251 0.00357 0.00763 Eigenvalues --- 0.00907 0.01067 0.01231 0.01533 0.01562 Eigenvalues --- 0.01738 0.01812 0.01859 0.02003 0.02020 Eigenvalues --- 0.02084 0.02092 0.02112 0.02122 0.02129 Eigenvalues --- 0.02131 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02194 0.02216 0.02224 0.02228 0.02250 Eigenvalues --- 0.02288 0.02426 0.02446 0.02764 0.03056 Eigenvalues --- 0.04287 0.04467 0.04775 0.05102 0.05428 Eigenvalues --- 0.05509 0.05552 0.05903 0.06410 0.06707 Eigenvalues --- 0.07375 0.08087 0.08316 0.09718 0.12655 Eigenvalues --- 0.15304 0.15764 0.15941 0.15986 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16002 0.16006 Eigenvalues --- 0.16014 0.16079 0.16120 0.17057 0.18005 Eigenvalues --- 0.18983 0.19160 0.20289 0.22025 0.22109 Eigenvalues --- 0.22350 0.22746 0.22977 0.23153 0.23641 Eigenvalues --- 0.23956 0.24206 0.24655 0.24684 0.24959 Eigenvalues --- 0.25001 0.25012 0.25239 0.25781 0.26504 Eigenvalues --- 0.26721 0.28140 0.28689 0.29046 0.30137 Eigenvalues --- 0.31735 0.31938 0.33181 0.34344 0.34474 Eigenvalues --- 0.34585 0.34809 0.34894 0.35190 0.35315 Eigenvalues --- 0.35347 0.35386 0.35418 0.35451 0.35481 Eigenvalues --- 0.35681 0.35794 0.35947 0.35989 0.36895 Eigenvalues --- 0.37216 0.38202 0.40725 0.41202 0.41858 Eigenvalues --- 0.42424 0.42973 0.44786 0.45097 0.45632 Eigenvalues --- 0.45914 0.46104 0.46261 0.46675 0.46998 Eigenvalues --- 0.47437 0.47966 0.48451 0.49694 0.50655 Eigenvalues --- 0.51428 0.51782 0.53514 0.54051 0.58613 Eigenvalues --- 0.62944 0.63268 1.25649 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.21698045D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.03422 0.18112 -0.14673 -0.06640 -0.00222 Iteration 1 RMS(Cart)= 0.00007372 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46634 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97990 0.00000 0.00000 0.00000 0.00000 2.97990 R22 2.89497 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91573 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06354 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04038 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65666 0.00000 0.00000 0.00000 0.00000 2.65666 R38 2.04919 0.00000 0.00000 0.00000 0.00000 2.04919 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62554 0.00000 0.00000 0.00000 0.00000 2.62554 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04865 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86623 0.00000 0.00000 -0.00001 -0.00001 1.86622 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10741 0.00000 0.00000 0.00001 0.00001 2.10742 A5 2.26603 0.00000 0.00000 -0.00001 -0.00001 2.26602 A6 1.78593 0.00000 0.00000 0.00000 0.00000 1.78593 A7 1.78611 0.00000 0.00000 0.00000 0.00000 1.78611 A8 1.96627 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01251 0.00000 0.00000 0.00000 0.00000 2.01251 A10 2.12132 0.00000 0.00000 0.00000 0.00000 2.12132 A11 2.14933 0.00000 0.00000 0.00000 0.00000 2.14933 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89781 0.00000 0.00000 0.00000 -0.00001 1.89780 A17 1.85424 0.00000 0.00000 0.00001 0.00001 1.85425 A18 1.92329 0.00000 0.00000 0.00000 0.00000 1.92328 A19 1.91240 0.00000 0.00000 0.00000 0.00000 1.91241 A20 1.89656 0.00000 0.00000 0.00000 0.00000 1.89656 A21 1.91935 0.00000 0.00000 0.00000 0.00000 1.91936 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Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000440 0.000006 NO RMS Displacement 0.000074 0.000004 NO Predicted change in Energy=-3.222607D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976659 7.971562 6.696321 2 9 0 -2.018496 10.810653 2.783607 3 9 0 2.365898 9.377372 -0.103867 4 8 0 1.105023 8.435007 4.443812 5 7 0 1.123710 11.228218 5.091072 6 7 0 2.130142 10.950620 5.964949 7 7 0 2.712754 12.668327 4.597707 8 7 0 -0.485798 7.370575 6.501282 9 7 0 3.756242 4.178924 12.019559 10 6 0 3.052369 11.839124 5.625690 11 6 0 1.495126 12.251187 4.288298 12 6 0 -0.101970 10.449455 5.098638 13 6 0 -0.046144 9.200763 4.159675 14 6 0 -1.344361 8.330841 4.370552 15 6 0 -1.358723 7.096558 3.444805 16 6 0 -1.465617 7.883758 5.808482 17 6 0 -2.189012 7.268261 8.063708 18 6 0 -0.866995 7.020739 7.787244 19 6 0 2.976390 4.663911 11.304646 20 6 0 0.122002 6.424616 8.703233 21 6 0 -0.118844 6.346915 10.086575 22 6 0 0.809932 5.769598 10.941098 23 6 0 2.014326 5.259359 10.425835 24 6 0 2.269969 5.339736 9.046901 25 6 0 1.332008 5.916425 8.200060 26 6 0 0.065308 9.652937 2.700222 27 6 0 1.180457 9.302807 1.930696 28 6 0 1.277722 9.732259 0.612940 29 6 0 0.299859 10.510666 0.006806 30 6 0 -0.817102 10.868217 0.761150 31 6 0 -0.911303 10.437775 2.077273 32 1 0 4.000644 11.895584 6.142326 33 1 0 0.856021 12.653593 3.515412 34 1 0 0.961471 8.018495 5.315589 35 1 0 -2.208019 8.957643 4.134828 36 1 0 -2.739573 7.060954 8.969082 37 1 0 -1.032209 6.756504 10.504484 38 1 0 0.615029 5.717790 12.006562 39 1 0 3.199053 4.948178 8.647495 40 1 0 1.528313 5.970880 7.136030 41 1 0 1.965124 8.699850 2.367554 42 1 0 0.413243 10.825832 -1.023932 43 1 0 -1.613739 11.473512 0.343715 44 1 0 -0.931163 11.098351 4.813419 45 1 0 -0.250964 10.125336 6.128962 46 1 0 -0.471251 6.484101 3.617146 47 1 0 -2.246491 6.488019 3.636421 48 1 0 -1.373064 7.401222 2.395896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928270 0.000000 3 F 8.761380 5.441940 0.000000 4 O 4.684945 4.261027 4.812405 0.000000 5 N 5.476830 3.920741 5.652969 2.867285 0.000000 6 N 5.957274 5.229887 6.273852 3.113364 1.361480 7 N 7.670281 5.396910 5.749391 4.530947 2.200542 8 N 2.569750 5.291919 7.469096 2.810144 4.411419 9 N 9.383652 12.752656 13.264026 9.084885 10.228719 10 C 7.242477 5.903292 6.273698 4.095975 2.092546 11 C 6.641583 4.084699 5.320543 3.839218 1.352354 12 C 4.117813 3.027029 5.857115 2.437956 1.452178 13 C 4.066132 2.894042 4.901727 1.411489 2.519253 14 C 2.864033 3.020317 5.906071 2.452692 3.873669 15 C 3.735733 3.829750 5.627432 2.976492 5.093455 16 C 1.754770 4.245263 7.201893 2.962160 4.290070 17 C 1.727648 6.360588 9.586701 5.031463 5.957513 18 C 2.558292 6.381675 8.847313 4.131289 5.379138 19 C 8.222895 11.633547 12.358948 8.049486 9.226649 20 C 4.002803 7.672093 9.556090 4.811514 6.093087 21 C 4.722331 8.767381 10.918000 6.139931 7.094090 22 C 6.099594 9.997844 11.722982 7.028955 8.007359 23 C 6.795237 10.270548 11.311776 6.833460 8.054823 24 C 6.322883 9.356854 10.002413 5.668001 7.185869 25 C 5.004941 8.032266 9.055511 4.528153 6.158274 26 C 5.296168 2.385267 3.637522 2.367376 3.052522 27 C 6.462585 3.637905 2.355903 2.659796 3.701135 28 C 7.629373 4.091428 1.350512 4.048242 4.723905 29 C 7.869704 3.629792 2.359051 4.964239 5.200324 30 C 6.948421 2.353082 3.619718 4.814258 4.758632 31 C 5.628811 1.365219 4.076993 3.698264 3.721433 32 H 8.024189 6.977686 6.930276 4.821323 3.134846 33 H 6.835864 3.492107 5.110042 4.326707 2.141508 34 H 4.173427 4.804922 5.761030 0.976772 3.221653 35 H 2.850335 2.301166 6.250074 3.368215 4.143710 36 H 2.459850 7.269133 10.665366 6.094835 6.879681 37 H 4.445150 8.776151 11.443478 6.642054 7.345015 38 H 6.795467 10.859816 12.771866 8.050997 8.857063 39 H 7.147541 9.796765 9.843691 5.849264 7.509600 40 H 4.948823 7.412613 8.044989 3.674117 5.655542 41 H 6.609830 4.527452 2.593758 2.262910 3.810272 42 H 8.901720 4.517847 2.599503 6.007565 6.169275 43 H 7.380841 2.560525 4.520137 5.782299 5.485544 44 H 4.184039 2.320603 6.165394 3.372842 2.077609 45 H 3.519951 3.845157 6.801145 2.745113 2.045310 46 H 4.239213 4.669882 5.501488 2.640843 5.217567 47 H 3.478079 4.411852 6.603957 3.959203 5.995311 48 H 4.624983 3.491579 4.912618 3.376920 5.305069 6 7 8 9 10 6 N 0.000000 7 N 2.271410 0.000000 8 N 4.466265 6.474605 0.000000 9 N 9.228129 11.324430 7.657214 0.000000 10 C 1.324779 1.363695 5.766561 10.002783 0.000000 11 C 2.214922 1.323766 5.713294 11.403792 2.093662 12 C 2.446218 3.618977 3.405031 10.104677 3.486950 13 C 3.325243 4.452796 3.004331 10.072476 4.325614 14 C 4.634384 5.943531 2.489830 10.087709 5.763216 15 C 5.777292 6.996479 3.190475 10.402012 6.834174 16 C 4.728595 6.466596 1.305134 8.920263 6.007540 17 C 6.051418 8.074726 2.313565 7.780669 7.369451 18 C 5.267595 7.408306 1.386144 6.882058 6.576516 19 C 8.291635 10.446206 6.510383 1.163822 9.150957 20 C 5.658228 7.908936 2.472417 5.408221 6.882966 21 C 6.575701 8.837752 3.746580 4.842820 7.753738 22 C 7.303972 9.563044 4.894283 3.517679 8.373843 23 C 7.232107 9.452390 5.109792 2.596453 8.210496 24 C 6.403124 8.584849 4.265998 3.520396 7.386399 25 C 5.565596 7.776347 2.881808 4.846070 6.683217 26 C 4.075042 4.438693 4.467768 11.420940 4.718084 27 C 4.460088 4.559343 5.234518 11.604912 4.856947 28 C 5.554730 5.153463 6.584840 12.926467 5.719783 29 C 6.248436 5.617288 7.256421 14.012272 6.396324 30 C 5.981017 5.515383 6.729961 13.871333 6.291201 31 C 4.962603 4.945881 5.400058 12.641529 5.501431 32 H 2.103139 2.154447 6.382218 9.703011 1.081353 33 H 3.244030 2.149195 6.214996 12.351187 3.152868 34 H 3.222548 5.020287 1.979964 8.215611 4.366374 35 H 5.112821 6.180408 3.329404 10.980781 6.180396 36 H 6.918703 8.959879 3.356398 7.733506 8.219233 37 H 6.942511 9.157751 4.086719 5.645231 8.143675 38 H 8.135058 10.373116 5.852489 3.497928 9.172071 39 H 6.660926 8.731436 4.904321 3.503288 7.525820 40 H 5.150868 7.259599 2.533514 5.658942 6.248213 41 H 4.246699 4.613171 4.986150 10.807778 4.653235 42 H 7.197762 6.347075 8.329221 15.016314 7.225595 43 H 6.774093 6.184058 7.484783 14.777451 7.057301 44 H 3.274054 3.973599 4.116253 11.035338 4.132440 45 H 2.525403 4.194659 2.789709 9.279905 3.755311 46 H 5.677078 7.024531 3.017331 9.684322 6.717620 47 H 6.670215 7.982129 3.476546 10.566064 7.789059 48 H 6.132603 7.020276 4.200283 11.371362 7.050603 11 12 13 14 15 11 C 0.000000 12 C 2.540395 0.000000 13 C 3.420109 1.563330 0.000000 14 C 4.841339 2.561673 1.576896 0.000000 15 C 5.951986 3.944174 2.581004 1.542941 0.000000 16 C 5.491029 2.991022 2.543221 1.510705 2.493607 17 C 7.256456 4.823628 4.854681 3.934707 4.696076 18 C 6.721594 4.423794 4.311097 3.690261 4.370849 19 C 10.439830 9.025705 8.987177 8.955274 9.299897 20 C 7.438148 5.407642 5.327212 4.955405 5.504100 21 C 8.431212 6.458377 6.578593 6.173393 6.797968 22 C 9.313444 7.541019 7.648101 7.373806 7.915699 23 C 9.317971 7.732712 7.684072 7.575040 7.967907 24 C 8.426912 6.879252 6.645065 6.624072 6.901979 25 C 7.446992 5.676572 5.386176 5.259039 5.589740 26 C 3.364115 2.532750 1.531955 2.554429 3.019494 27 C 3.788172 3.604896 2.546234 3.643119 3.688834 28 C 4.461000 4.747568 3.822883 4.791548 4.681583 29 C 4.773808 5.108029 4.368281 5.147560 5.121217 30 C 4.438443 4.415946 3.863256 4.443429 4.660555 31 C 3.737379 3.127907 2.571983 3.144175 3.637865 32 H 3.137116 4.473479 5.250663 6.664506 7.683104 33 H 1.080620 2.877947 3.626433 4.925355 5.982534 34 H 4.388143 2.662243 1.936280 2.511476 3.119792 35 H 4.958253 2.754973 2.175645 1.092864 2.158952 36 H 8.171960 5.780937 5.913015 4.970484 5.694353 37 H 8.672942 6.612594 6.870468 6.340434 7.075402 38 H 10.150441 8.403699 8.610568 8.305173 8.893839 39 H 8.674094 7.331792 6.982572 7.097694 7.242710 40 H 6.895863 5.183282 4.665806 4.633523 4.819468 41 H 4.064746 3.846143 2.740038 3.885982 3.844344 42 H 5.605524 6.155727 5.451758 6.197952 6.084157 43 H 5.082279 5.093470 4.710021 5.115111 5.370244 44 H 2.737090 1.090860 2.193509 2.833015 4.250912 45 H 3.310002 1.090331 2.185150 2.740025 4.195870 46 H 6.129956 4.249143 2.802731 2.177243 1.091976 47 H 6.902083 4.736035 3.531898 2.179170 1.093237 48 H 5.943893 4.267578 2.847802 2.182724 1.092354 16 17 18 19 20 16 C 0.000000 17 C 2.447076 0.000000 18 C 2.240234 1.373110 0.000000 19 C 7.765736 6.630814 5.718248 0.000000 20 C 3.609600 2.541951 1.473945 4.244404 0.000000 21 C 4.741072 3.037510 2.510118 3.727824 1.406300 22 C 5.999295 4.418034 3.784737 2.459319 2.431118 23 C 6.349600 5.223350 4.285631 1.432632 2.811774 24 C 5.560037 4.956652 3.775321 2.460322 2.430810 25 C 4.173338 3.774075 2.495103 3.729777 1.405545 26 C 3.890374 6.287736 5.803055 10.363441 6.816261 27 C 4.904348 7.287423 6.610525 10.612053 7.434484 28 C 6.159263 8.579247 7.963842 11.953502 8.816407 29 C 6.608857 9.034453 8.606762 12.999598 9.610165 30 C 5.899418 8.256463 8.010716 12.808173 9.148999 31 C 4.555457 6.893168 6.654462 11.558377 7.815146 32 H 6.788682 7.963395 7.082638 8.944033 7.178690 33 H 5.779230 7.678609 7.276426 11.357956 8.139559 34 H 2.480293 4.247418 3.232319 7.154156 3.836834 35 H 2.122618 4.276736 4.346272 9.834659 5.719750 36 H 3.505619 1.079720 2.214703 6.623662 2.943503 37 H 4.848812 2.749086 2.735052 4.592175 2.164915 38 H 6.887430 5.080620 4.657973 2.679435 3.413892 39 H 6.199739 5.895323 4.644167 2.681574 3.413388 40 H 3.792770 4.045033 2.695140 4.602440 2.153999 41 H 4.927066 7.193919 6.341399 9.858147 6.979585 42 H 7.672536 10.100161 9.682694 14.019017 10.680509 43 H 6.540027 8.809845 8.705799 13.696057 9.918956 44 H 3.407257 5.178431 5.047243 9.940171 6.171191 45 H 2.569584 3.957544 3.573222 8.187226 4.523417 46 H 2.783838 4.830893 4.223068 8.619570 5.120915 47 H 2.697351 4.495882 4.406374 9.455555 5.593421 48 H 3.447775 5.727787 5.428398 10.284768 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405846 0.000000 24 C 2.793163 2.429912 1.404732 0.000000 25 C 2.418519 2.794174 2.418960 1.389058 0.000000 26 C 8.094561 9.140395 9.098753 7.984020 6.768624 27 C 8.771764 9.685463 9.445220 8.217867 7.127094 28 C 10.156806 11.072143 10.809363 9.560884 8.492816 29 C 10.913930 11.928815 11.792870 10.599206 9.449962 30 C 10.387169 11.501065 11.527463 10.428221 9.191099 31 C 9.028402 10.164739 10.250551 9.202511 7.934959 32 H 7.957072 8.410503 8.144531 7.376376 6.863397 33 H 9.159953 10.125825 10.186772 9.278423 8.219606 34 H 5.169485 6.060269 5.902199 4.776046 3.588338 35 H 6.826701 8.099195 8.431030 7.567700 6.189257 36 H 2.937152 4.260919 5.288424 5.297562 4.298734 37 H 1.084733 2.134970 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411941 3.878527 39 H 3.877609 3.412219 2.159376 1.084453 2.150246 40 H 3.400036 3.877515 3.400778 2.144720 1.083356 41 H 8.334417 9.133810 8.762151 7.483112 6.493567 42 H 11.991130 12.995569 12.831456 11.617503 10.489444 43 H 11.110357 12.276536 12.386594 11.333660 10.063836 44 H 7.144381 8.305146 8.617943 7.831427 6.591178 45 H 5.473264 6.576823 6.875491 6.145847 4.950775 46 H 6.480472 7.469418 7.350941 6.189192 4.957530 47 H 6.793473 7.950858 8.109273 7.140746 5.827450 48 H 7.863280 8.969289 8.974515 7.858580 6.573458 26 27 28 29 30 26 C 0.000000 27 C 1.399399 0.000000 28 C 2.415157 1.389378 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387604 1.394446 0.000000 31 C 1.399216 2.384344 2.726510 2.399804 1.387924 32 H 5.688973 5.693309 6.532105 7.297836 7.295424 33 H 3.208379 3.720799 4.139609 4.148706 3.684137 34 H 3.211643 3.626969 5.015167 5.901848 5.659253 35 H 2.776607 4.056982 5.015388 5.073648 4.119059 36 H 7.340596 8.362501 9.648816 10.072788 9.249935 37 H 8.396450 9.213543 10.584590 11.228062 10.577571 38 H 10.119068 10.709581 12.098336 12.925368 12.451393 39 H 8.205192 8.255477 9.546361 10.677458 10.647573 40 H 5.947632 6.190173 7.534021 8.540760 8.374006 41 H 2.151359 1.081714 2.148735 3.409589 3.875969 42 H 3.919957 3.411459 2.150018 1.083793 2.168424 43 H 3.418598 3.877886 3.385999 2.168510 1.084096 44 H 2.747322 3.999126 4.938563 4.996430 4.060401 45 H 3.475550 4.511203 5.737412 6.158951 5.448467 46 H 3.342180 3.676595 4.757593 5.462819 5.243739 47 H 4.029590 4.751473 5.664504 5.986626 5.431066 48 H 2.689191 3.217593 3.954659 4.263222 3.873183 31 32 33 34 35 31 C 0.000000 32 H 6.540420 0.000000 33 H 3.178290 4.167003 0.000000 34 H 4.454984 4.995186 4.973519 0.000000 35 H 2.847068 7.156049 4.840668 3.510251 0.000000 36 H 7.889394 8.763259 8.599328 5.287970 5.220153 37 H 9.196970 8.412381 9.337462 5.700177 6.841057 38 H 11.099492 9.166067 10.966452 7.083953 8.968302 39 H 9.497290 7.428651 9.549947 5.053239 8.104098 40 H 7.176064 6.496305 7.630170 2.797864 5.646959 41 H 3.373201 5.348361 4.263774 3.187863 4.539256 42 H 3.394478 8.085114 4.913492 6.954942 6.080621 43 H 2.138081 8.082285 4.189507 6.579390 4.588606 44 H 2.814827 5.169554 2.701412 3.649623 2.583307 45 H 4.117020 4.605445 3.801072 2.563270 3.028224 46 H 4.265722 7.460464 6.311468 2.700327 3.066393 47 H 4.451319 8.634119 6.903226 3.931028 2.519709 48 H 3.087944 7.944291 5.814597 3.788890 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316299 0.000000 38 H 4.720564 2.459382 0.000000 39 H 6.311459 4.962058 4.307297 0.000000 40 H 4.771079 4.303482 4.961877 2.474231 0.000000 41 H 8.270449 8.886519 10.179681 7.418577 5.511483 42 H 11.134402 12.310692 13.997378 11.655216 9.560279 43 H 9.753724 11.217378 13.195368 11.605848 9.289079 44 H 6.069634 7.158914 9.114957 8.341669 6.142841 45 H 4.863116 5.577146 7.397471 6.711824 4.630282 46 H 5.841341 6.915511 8.494088 6.413627 4.079730 47 H 5.385969 6.979746 8.879234 7.558830 5.173378 48 H 6.722344 8.141317 9.957477 8.124295 5.738705 41 42 43 44 45 41 H 0.000000 42 H 4.293055 0.000000 43 H 4.959576 2.529546 0.000000 44 H 4.485927 5.996363 4.537060 0.000000 45 H 4.592521 7.217740 6.094574 1.772028 0.000000 46 H 3.522350 6.416585 6.075759 4.788933 4.429033 47 H 4.923405 6.899978 6.008114 4.936656 4.839935 48 H 3.582002 5.158883 4.566499 4.439421 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773648 1.770796 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): 0.2276081 0.0713035 0.0647563 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 3103.3221006241 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000147 -0.000005 -0.000014 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3671 2395. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 5 cycles NFock= 5 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 -0.000000319 -0.000000441 -0.000000388 2 9 -0.000000126 0.000000569 0.000000528 3 9 -0.000000191 0.000000863 0.000000713 4 8 0.000000152 0.000000198 0.000000929 5 7 0.000000450 -0.000000595 0.000002676 6 7 -0.000000228 -0.000002811 -0.000002127 7 7 0.000001517 -0.000002311 -0.000000231 8 7 0.000000356 -0.000000196 -0.000000850 9 7 0.000000001 -0.000001321 -0.000000020 10 6 -0.000000432 0.000004425 0.000002232 11 6 -0.000000942 0.000000807 -0.000000365 12 6 0.000000396 0.000001930 0.000000165 13 6 -0.000000399 -0.000001160 0.000000435 14 6 0.000000904 0.000001562 -0.000000680 15 6 -0.000000092 -0.000000686 -0.000000760 16 6 -0.000000667 0.000000142 0.000000080 17 6 0.000000523 -0.000000465 0.000000444 18 6 -0.000000970 -0.000000453 0.000000442 19 6 -0.000001471 -0.000000278 -0.000001182 20 6 -0.000000342 -0.000000379 -0.000000895 21 6 -0.000000406 -0.000000637 0.000000479 22 6 -0.000001041 -0.000000560 0.000000127 23 6 0.000000531 -0.000001164 -0.000000358 24 6 0.000000031 -0.000000754 -0.000000250 25 6 -0.000000294 -0.000000304 -0.000000655 26 6 0.000000528 0.000000363 -0.000000008 27 6 -0.000000443 0.000000601 0.000000834 28 6 0.000001203 0.000000594 -0.000001080 29 6 0.000000162 0.000000753 0.000000583 30 6 -0.000000039 0.000000852 0.000000290 31 6 0.000000639 0.000000497 -0.000000625 32 1 -0.000000273 -0.000000613 0.000000774 33 1 0.000000536 0.000000163 0.000000946 34 1 -0.000000103 0.000000429 -0.000001211 35 1 0.000000416 -0.000000094 -0.000000007 36 1 -0.000000171 -0.000000304 -0.000000589 37 1 -0.000000047 -0.000000740 -0.000000533 38 1 -0.000000378 -0.000000883 -0.000000690 39 1 -0.000000530 -0.000000385 -0.000000332 40 1 -0.000000115 -0.000000388 -0.000000027 41 1 0.000000209 0.000000278 0.000000131 42 1 0.000000486 0.000000815 0.000000473 43 1 0.000000614 0.000000608 0.000000463 44 1 0.000000178 -0.000000186 0.000000841 45 1 -0.000000118 -0.000000183 -0.000000116 46 1 -0.000000258 0.000000549 -0.000000448 47 1 0.000000392 0.000000881 -0.000000412 48 1 0.000000171 0.000000413 0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004425 RMS 0.000000845 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 0.000001894 RMS 0.000000334 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= -2.57D-10 DEPred=-3.22D-10 R= 7.97D-01 Trust test= 7.97D-01 RLast= 3.74D-04 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00149 0.00228 0.00254 0.00357 0.00770 Eigenvalues --- 0.00907 0.01064 0.01229 0.01530 0.01566 Eigenvalues --- 0.01738 0.01813 0.01860 0.02002 0.02021 Eigenvalues --- 0.02083 0.02091 0.02112 0.02125 0.02130 Eigenvalues --- 0.02133 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02194 0.02216 0.02225 0.02231 0.02266 Eigenvalues --- 0.02289 0.02426 0.02448 0.03008 0.04235 Eigenvalues --- 0.04460 0.04752 0.05098 0.05303 0.05389 Eigenvalues --- 0.05516 0.05551 0.05889 0.06407 0.06715 Eigenvalues --- 0.07384 0.08088 0.08447 0.09707 0.12627 Eigenvalues --- 0.15256 0.15773 0.15940 0.15985 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16018 0.16055 0.16158 0.17041 0.18071 Eigenvalues --- 0.18999 0.19285 0.20225 0.22020 0.22244 Eigenvalues --- 0.22376 0.22700 0.22973 0.23110 0.23628 Eigenvalues --- 0.23883 0.24291 0.24623 0.24734 0.24972 Eigenvalues --- 0.25002 0.25029 0.25206 0.25783 0.26492 Eigenvalues --- 0.26813 0.28162 0.28691 0.29054 0.29996 Eigenvalues --- 0.31774 0.31981 0.33058 0.34331 0.34477 Eigenvalues --- 0.34538 0.34783 0.34875 0.35188 0.35327 Eigenvalues --- 0.35347 0.35386 0.35419 0.35453 0.35480 Eigenvalues --- 0.35653 0.35798 0.35947 0.36010 0.36468 Eigenvalues --- 0.36935 0.38537 0.40678 0.41191 0.41863 Eigenvalues --- 0.42437 0.42994 0.44786 0.44950 0.45642 Eigenvalues --- 0.45934 0.46099 0.46250 0.46737 0.46984 Eigenvalues --- 0.47439 0.48024 0.48517 0.49659 0.50730 Eigenvalues --- 0.51368 0.51901 0.53061 0.54255 0.58818 Eigenvalues --- 0.62758 0.63284 1.25645 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.48655041D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.68413 0.47516 -0.20280 0.04832 -0.00481 Iteration 1 RMS(Cart)= 0.00001699 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97990 0.00000 0.00000 -0.00001 0.00000 2.97990 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06354 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04038 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.403453D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976661 7.971539 6.696315 2 9 0 -2.018487 10.810661 2.783618 3 9 0 2.365893 9.377370 -0.103872 4 8 0 1.105029 8.435007 4.443813 5 7 0 1.123713 11.228222 5.091067 6 7 0 2.130155 10.950630 5.964933 7 7 0 2.712742 12.668343 4.597689 8 7 0 -0.485794 7.370573 6.501283 9 7 0 3.756233 4.178918 12.019570 10 6 0 3.052364 11.839157 5.625682 11 6 0 1.495114 12.251194 4.288289 12 6 0 -0.101963 10.449455 5.098640 13 6 0 -0.046138 9.200763 4.159677 14 6 0 -1.344354 8.330843 4.370553 15 6 0 -1.358720 7.096562 3.444803 16 6 0 -1.465614 7.883755 5.808482 17 6 0 -2.189014 7.268240 8.063704 18 6 0 -0.866994 7.020729 7.787243 19 6 0 2.976382 4.663906 11.304656 20 6 0 0.122002 6.424609 8.703234 21 6 0 -0.118836 6.346933 10.086579 22 6 0 0.809937 5.769616 10.941105 23 6 0 2.014321 5.259354 10.425842 24 6 0 2.269958 5.339706 9.046905 25 6 0 1.331999 5.916395 8.200061 26 6 0 0.065312 9.652939 2.700223 27 6 0 1.180457 9.302805 1.930694 28 6 0 1.277720 9.732259 0.612938 29 6 0 0.299858 10.510670 0.006809 30 6 0 -0.817100 10.868224 0.761156 31 6 0 -0.911299 10.437780 2.077278 32 1 0 4.000639 11.895625 6.142316 33 1 0 0.856003 12.653593 3.515405 34 1 0 0.961469 8.018493 5.315586 35 1 0 -2.208010 8.957647 4.134830 36 1 0 -2.739576 7.060923 8.969075 37 1 0 -1.032192 6.756543 10.504486 38 1 0 0.615041 5.717829 12.006571 39 1 0 3.199033 4.948130 8.647500 40 1 0 1.528298 5.970830 7.136029 41 1 0 1.965124 8.699845 2.367549 42 1 0 0.413240 10.825837 -1.023930 43 1 0 -1.613736 11.473522 0.343724 44 1 0 -0.931160 11.098348 4.813428 45 1 0 -0.250952 10.125335 6.128965 46 1 0 -0.471252 6.484100 3.617145 47 1 0 -2.246490 6.488028 3.636416 48 1 0 -1.373056 7.401227 2.395895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928277 0.000000 3 F 8.761381 5.441940 0.000000 4 O 4.684951 4.261025 4.812408 0.000000 5 N 5.476849 3.920727 5.652969 2.867288 0.000000 6 N 5.957304 5.229874 6.273843 3.113365 1.361479 7 N 7.670301 5.396885 5.749390 4.530955 2.200541 8 N 2.569750 5.291917 7.469098 2.810146 4.411427 9 N 9.383649 12.752655 13.264042 9.084893 10.228735 10 C 7.242504 5.903275 6.273709 4.095994 2.092546 11 C 6.641598 4.084675 5.320545 3.839224 1.352354 12 C 4.117830 3.027022 5.857117 2.437956 1.452177 13 C 4.066140 2.894041 4.901727 1.411489 2.519252 14 C 2.864035 3.020317 5.906067 2.452691 3.873668 15 C 3.735726 3.829751 5.627426 2.976494 5.093454 16 C 1.754770 4.245263 7.201893 2.962162 4.290078 17 C 1.727648 6.360592 9.586705 5.031468 5.957533 18 C 2.558292 6.381676 8.847317 4.131293 5.379153 19 C 8.222893 11.633547 12.358962 8.049493 9.226664 20 C 4.002802 7.672092 9.556096 4.811518 6.093101 21 C 4.722329 8.767370 10.918000 6.139927 7.094086 22 C 6.099592 9.997835 11.722986 7.028953 8.007358 23 C 6.795235 10.270548 11.311788 6.833466 8.054837 24 C 6.322881 9.356862 10.002433 5.668016 7.185900 25 C 5.004939 8.032275 9.055528 4.528169 6.158306 26 C 5.296174 2.385266 3.637522 2.367377 3.052518 27 C 6.462588 3.637905 2.355903 2.659799 3.701135 28 C 7.629376 4.091428 1.350512 4.048245 4.723903 29 C 7.869706 3.629792 2.359051 4.964241 5.200317 30 C 6.948424 2.353082 3.619719 4.814259 4.758622 31 C 5.628816 1.365219 4.076993 3.698265 3.721424 32 H 8.024218 6.977670 6.930286 4.821342 3.134844 33 H 6.835871 3.492078 5.110046 4.326710 2.141509 34 H 4.173426 4.804915 5.761032 0.976771 3.221661 35 H 2.850341 2.301164 6.250068 3.368212 4.143704 36 H 2.459850 7.269138 10.665369 6.094841 6.879704 37 H 4.445148 8.776130 11.443469 6.642041 7.344995 38 H 6.795465 10.859801 12.771866 8.050991 8.857053 39 H 7.147539 9.796780 9.843718 5.849286 7.509642 40 H 4.948822 7.412633 8.045014 3.674147 5.655593 41 H 6.609832 4.527451 2.593758 2.262913 3.810277 42 H 8.901721 4.517848 2.599503 6.007566 6.169268 43 H 7.380844 2.560525 4.520138 5.782299 5.485532 44 H 4.184050 2.320597 6.165400 3.372842 2.077608 45 H 3.519974 3.845153 6.801146 2.745110 2.045311 46 H 4.239203 4.669886 5.501488 2.640848 5.217571 47 H 3.478065 4.411849 6.603949 3.959205 5.995309 48 H 4.624978 3.491583 4.912608 3.376918 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271410 0.000000 8 N 4.466281 6.474618 0.000000 9 N 9.228155 11.324466 7.657215 0.000000 10 C 1.324780 1.363694 5.766584 10.002825 0.000000 11 C 2.214922 1.323767 5.713301 11.403816 2.093662 12 C 2.446219 3.618975 3.405033 10.104681 3.486950 13 C 3.325242 4.452796 3.004333 10.072481 4.325622 14 C 4.634386 5.943528 2.489830 10.087712 5.763223 15 C 5.777295 6.996478 3.190478 10.402020 6.834186 16 C 4.728610 6.466604 1.305134 8.920264 6.007557 17 C 6.051450 8.074750 2.313566 7.780665 7.369483 18 C 5.267622 7.408328 1.386144 6.882057 6.576547 19 C 8.291661 10.446240 6.510384 1.163822 9.150997 20 C 5.658254 7.908961 2.472418 5.408220 6.882999 21 C 6.575709 8.837759 3.746578 4.842820 7.753750 22 C 7.303983 9.563055 4.894282 3.517679 8.373860 23 C 7.232133 9.452422 5.109793 2.596453 8.210535 24 C 6.403168 8.584900 4.266003 3.520395 7.386460 25 C 5.565642 7.776396 2.881814 4.846070 6.683277 26 C 4.075034 4.438685 4.467770 11.420947 4.718086 27 C 4.460082 4.559342 5.234520 11.604924 4.856959 28 C 5.554721 5.153457 6.584843 12.926480 5.719789 29 C 6.248423 5.617272 7.256422 14.012282 6.396319 30 C 5.981003 5.515361 6.729962 13.871340 6.291190 31 C 4.962591 4.945863 5.400059 12.641534 5.501423 32 H 2.103138 2.154447 6.382244 9.703062 1.081353 33 H 3.244030 2.149194 6.214998 12.351205 3.152868 34 H 3.222562 5.020303 1.979962 8.215621 4.366403 35 H 5.112821 6.180398 3.329405 10.980782 6.180395 36 H 6.918740 8.959908 3.356398 7.733499 8.219267 37 H 6.942503 9.157738 4.086712 5.645232 8.143666 38 H 8.135058 10.373116 5.852486 3.497928 9.172074 39 H 6.660981 8.731502 4.904327 3.503287 7.525898 40 H 5.150932 7.259667 2.533525 5.658941 6.248295 41 H 4.246697 4.613181 4.986153 10.807792 4.653257 42 H 7.197747 6.347057 8.329222 15.016325 7.225588 43 H 6.774077 6.184030 7.484783 14.777455 7.057284 44 H 3.274054 3.973594 4.116250 11.035336 4.132434 45 H 2.525408 4.194661 2.789711 9.279905 3.755313 46 H 5.677086 7.024539 3.017333 9.684330 6.717642 47 H 6.670219 7.982126 3.476550 10.566075 7.789071 48 H 6.132599 7.020267 4.200284 11.371368 7.050609 11 12 13 14 15 11 C 0.000000 12 C 2.540392 0.000000 13 C 3.420107 1.563331 0.000000 14 C 4.841333 2.561672 1.576894 0.000000 15 C 5.951981 3.944174 2.581003 1.542942 0.000000 16 C 5.491032 2.991026 2.543223 1.510706 2.493607 17 C 7.256473 4.823641 4.854688 3.934710 4.696073 18 C 6.721607 4.423802 4.311101 3.690263 4.370849 19 C 10.439852 9.025709 8.987181 8.955276 9.299903 20 C 7.438164 5.407647 5.327215 4.955406 5.504103 21 C 8.431210 6.458367 6.578587 6.173390 6.797973 22 C 9.313446 7.541011 7.648098 7.373805 7.915705 23 C 9.317992 7.732716 7.684076 7.575043 7.967913 24 C 8.426949 6.879268 6.645078 6.624079 6.901984 25 C 7.447030 5.676591 5.386189 5.259045 5.589743 26 C 3.364108 2.532750 1.531956 2.554426 3.019491 27 C 3.788174 3.604898 2.546234 3.643115 3.688828 28 C 4.460998 4.747570 3.822884 4.791545 4.681578 29 C 4.773797 5.108029 4.368281 5.147557 5.121213 30 C 4.438425 4.415944 3.863257 4.443427 4.660552 31 C 3.737361 3.127905 2.571983 3.144174 3.637863 32 H 3.137116 4.473478 5.250670 6.664515 7.683118 33 H 1.080619 2.877943 3.626428 4.925344 5.982523 34 H 4.388153 2.662242 1.936275 2.511468 3.119786 35 H 4.958240 2.754970 2.175642 1.092863 2.158951 36 H 8.171981 5.780952 5.913022 4.970487 5.694349 37 H 8.672922 6.612571 6.870453 6.340426 7.075405 38 H 10.150432 8.403683 8.610560 8.305170 8.893846 39 H 8.674145 7.331818 6.982591 7.097703 7.242715 40 H 6.895919 5.183318 4.665832 4.633535 4.819470 41 H 4.064755 3.846146 2.740039 3.885978 3.844337 42 H 5.605512 6.155726 5.451758 6.197949 6.084153 43 H 5.082255 5.093466 4.710020 5.115109 5.370242 44 H 2.737085 1.090860 2.193509 2.833011 4.250910 45 H 3.310002 1.090330 2.185150 2.740026 4.195872 46 H 6.129960 4.249146 2.802734 2.177244 1.091975 47 H 6.902075 4.736033 3.531895 2.179169 1.093236 48 H 5.943882 4.267576 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240235 1.373109 0.000000 19 C 7.765737 6.630810 5.718247 0.000000 20 C 3.609601 2.541949 1.473944 4.244403 0.000000 21 C 4.741070 3.037510 2.510117 3.727823 1.406300 22 C 5.999294 4.418033 3.784736 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560041 4.956647 3.775321 2.460321 2.430810 25 C 4.173342 3.774071 2.495104 3.729777 1.405545 26 C 3.890375 6.287742 5.803059 10.363447 6.816265 27 C 4.904348 7.287427 6.610529 10.612063 7.434489 28 C 6.159264 8.579251 7.963846 11.953514 8.816412 29 C 6.608857 9.034456 8.606764 12.999607 9.610169 30 C 5.899418 8.256466 8.010718 12.808179 9.149001 31 C 4.555458 6.893173 6.654464 11.558382 7.815148 32 H 6.788701 7.963430 7.082672 8.944083 7.178728 33 H 5.779227 7.678618 7.276433 11.357972 8.139568 34 H 2.480289 4.247419 3.232320 7.154165 3.836838 35 H 2.122619 4.276740 4.346274 9.834660 5.719751 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848805 2.749088 2.735049 4.592175 2.164914 38 H 6.887428 5.080620 4.657972 2.679435 3.413892 39 H 6.199745 5.895318 4.644167 2.681573 3.413388 40 H 3.792778 4.045029 2.695142 4.602439 2.153999 41 H 4.927066 7.193923 6.341404 9.858160 6.979591 42 H 7.672535 10.100164 9.682696 14.019027 10.680512 43 H 6.540027 8.809848 8.705800 13.696060 9.918957 44 H 3.407255 5.178438 5.047244 9.940169 6.171189 45 H 2.569590 3.957561 3.573230 8.187226 4.523420 46 H 2.783837 4.830887 4.223067 8.619577 5.120917 47 H 2.697349 4.495877 4.406375 9.455565 5.593426 48 H 3.447775 5.727786 5.428398 10.284773 6.555265 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418323 1.405847 0.000000 24 C 2.793163 2.429913 1.404733 0.000000 25 C 2.418520 2.794175 2.418961 1.389058 0.000000 26 C 8.094556 9.140393 9.098759 7.984034 6.768638 27 C 8.771761 9.685464 9.445230 8.217884 7.127110 28 C 10.156804 11.072145 10.809373 9.560903 8.492832 29 C 10.913926 11.928814 11.792878 10.599222 9.449977 30 C 10.387163 11.501061 11.527468 10.428234 9.191112 31 C 9.028396 10.164734 10.250555 9.202524 7.934971 32 H 7.957089 8.410525 8.144578 7.376446 6.863464 33 H 9.159946 10.125822 10.186786 9.278454 8.219636 34 H 5.169482 6.060269 5.902208 4.776063 3.588356 35 H 6.826697 8.099193 8.431032 7.567706 6.189263 36 H 2.937154 4.260918 5.288418 5.297553 4.298727 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400036 3.877516 3.400777 2.144720 1.083356 41 H 8.334417 9.133814 8.762162 7.483131 6.493584 42 H 11.991126 12.995568 12.831464 11.617519 10.489458 43 H 11.110349 12.276530 12.386597 11.333672 10.063848 44 H 7.144364 8.305132 8.617941 7.831439 6.591191 45 H 5.473252 6.576812 6.875492 6.145860 4.950792 46 H 6.480477 7.469426 7.350948 6.189197 4.957531 47 H 6.793484 7.950870 8.109282 7.140752 5.827452 48 H 7.863283 8.969293 8.974519 7.858585 6.573461 26 27 28 29 30 26 C 0.000000 27 C 1.399399 0.000000 28 C 2.415157 1.389378 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384344 2.726509 2.399804 1.387924 32 H 5.688975 5.693320 6.532110 7.297830 7.295412 33 H 3.208370 3.720800 4.139608 4.148694 3.684116 34 H 3.211641 3.626970 5.015168 5.901847 5.659250 35 H 2.776602 4.056976 5.015382 5.073642 4.119054 36 H 7.340602 8.362505 9.648820 10.072791 9.249939 37 H 8.396436 9.213532 10.584579 11.228048 10.577555 38 H 10.119061 10.709577 12.098333 12.925361 12.451384 39 H 8.205213 8.255502 9.546387 10.677481 10.647593 40 H 5.947657 6.190199 7.534046 8.540784 8.374029 41 H 2.151359 1.081714 2.148735 3.409589 3.875969 42 H 3.919957 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877886 3.385999 2.168510 1.084096 44 H 2.747325 3.999131 4.938569 4.996435 4.060403 45 H 3.475550 4.511204 5.737412 6.158951 5.448466 46 H 3.342182 3.676595 4.757593 5.462820 5.243741 47 H 4.029584 4.751466 5.664496 5.986618 5.431058 48 H 2.689186 3.217583 3.954650 4.263216 3.873180 31 32 33 34 35 31 C 0.000000 32 H 6.540411 0.000000 33 H 3.178269 4.167002 0.000000 34 H 4.454980 4.995216 4.973523 0.000000 35 H 2.847064 7.156049 4.840649 3.510242 0.000000 36 H 7.889399 8.763298 8.599340 5.287972 5.220158 37 H 9.196954 8.412377 9.337438 5.700165 6.841047 38 H 11.099482 9.166075 10.966439 7.083949 8.968297 39 H 9.497310 7.428741 9.549992 5.053262 8.104106 40 H 7.176088 6.496393 7.630218 2.797897 5.646970 41 H 3.373200 5.348382 4.263783 3.187866 4.539250 42 H 3.394478 8.085106 4.913480 6.954941 6.080616 43 H 2.138080 8.082267 4.189480 6.579386 4.588602 44 H 2.814829 5.169548 2.701408 3.649619 2.583301 45 H 4.117019 4.605445 3.801070 2.563266 3.028225 46 H 4.265725 7.460488 6.311465 2.700324 3.066392 47 H 4.451313 8.634133 6.903210 3.931023 2.519705 48 H 3.087942 7.944298 5.814581 3.788881 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316311 0.000000 38 H 4.720566 2.459383 0.000000 39 H 6.311448 4.962058 4.307297 0.000000 40 H 4.771070 4.303482 4.961877 2.474230 0.000000 41 H 8.270453 8.886510 10.179680 7.418603 5.511510 42 H 11.134404 12.310678 13.997372 11.655240 9.560302 43 H 9.753728 11.217360 13.195357 11.605868 9.289101 44 H 6.069643 7.158884 9.114934 8.341689 6.142870 45 H 4.863136 5.577121 7.397453 6.711844 4.630315 46 H 5.841333 6.915515 8.494096 6.413631 4.079729 47 H 5.385962 6.979756 8.879249 7.558834 5.173375 48 H 6.722341 8.141318 9.957482 8.124300 5.738707 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485933 5.996367 4.537060 0.000000 45 H 4.592522 7.217739 6.094571 1.772026 0.000000 46 H 3.522348 6.416586 6.075762 4.788934 4.429036 47 H 4.923398 6.899970 6.008107 4.936649 4.839936 48 H 3.581990 5.158877 4.566499 4.439419 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276081 0.0713033 0.0647562 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 3103.3211780479 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000019 -0.000001 -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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 3628 3382. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 3147 1512. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 4 cycles NFock= 4 Conv=0.28D-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 -0.000000203 -0.000000009 -0.000000241 2 9 -0.000000097 0.000000565 0.000000214 3 9 -0.000000196 0.000000861 0.000000616 4 8 0.000000079 0.000000320 0.000000582 5 7 0.000000380 -0.000001036 0.000001193 6 7 -0.000001151 0.000000438 0.000000527 7 7 0.000000193 0.000000107 0.000001876 8 7 0.000000323 0.000000118 -0.000000781 9 7 -0.000000360 -0.000001087 -0.000000315 10 6 0.000001089 0.000000219 -0.000000626 11 6 0.000000122 0.000000194 -0.000000207 12 6 0.000000395 0.000000899 0.000000059 13 6 -0.000000517 -0.000000348 -0.000000077 14 6 0.000000398 0.000000840 -0.000000419 15 6 0.000000032 -0.000000209 -0.000000340 16 6 -0.000000497 -0.000000355 0.000000021 17 6 0.000000069 -0.000000387 -0.000000228 18 6 -0.000000560 -0.000000272 0.000000010 19 6 -0.000000834 -0.000000644 -0.000000712 20 6 -0.000000185 -0.000000479 -0.000000527 21 6 -0.000000190 -0.000000693 0.000000077 22 6 -0.000000669 -0.000000656 -0.000000346 23 6 0.000000047 -0.000000957 -0.000000354 24 6 -0.000000170 -0.000000658 -0.000000073 25 6 -0.000000396 -0.000000328 -0.000000397 26 6 0.000000432 0.000000353 0.000000158 27 6 -0.000000304 0.000000605 0.000000694 28 6 0.000001118 0.000000476 -0.000000588 29 6 0.000000209 0.000000757 0.000000556 30 6 0.000000157 0.000000773 0.000000284 31 6 0.000000560 0.000000463 -0.000000152 32 1 -0.000000068 -0.000000371 0.000000748 33 1 0.000000225 0.000000204 0.000000603 34 1 0.000000486 -0.000000185 -0.000000353 35 1 0.000000066 0.000000033 0.000000036 36 1 -0.000000251 -0.000000354 -0.000000481 37 1 -0.000000278 -0.000000661 -0.000000389 38 1 -0.000000412 -0.000000914 -0.000000470 39 1 -0.000000312 -0.000000496 -0.000000392 40 1 -0.000000123 -0.000000274 -0.000000328 41 1 0.000000268 0.000000267 0.000000133 42 1 0.000000447 0.000000890 0.000000294 43 1 0.000000395 0.000000757 0.000000292 44 1 0.000000062 0.000000051 0.000000618 45 1 0.000000088 -0.000000207 0.000000089 46 1 -0.000000072 0.000000380 -0.000000378 47 1 0.000000065 0.000000473 -0.000000388 48 1 0.000000139 0.000000536 -0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001876 RMS 0.000000503 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 0.000001003 RMS 0.000000174 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= -6.00D-11 DEPred=-1.40D-10 R= 4.28D-01 Trust test= 4.28D-01 RLast= 9.35D-05 DXMaxT set to 1.90D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00196 0.00228 0.00255 0.00361 0.00770 Eigenvalues --- 0.00908 0.01008 0.01248 0.01525 0.01566 Eigenvalues --- 0.01739 0.01810 0.01855 0.02001 0.02021 Eigenvalues --- 0.02083 0.02091 0.02113 0.02125 0.02130 Eigenvalues --- 0.02133 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02233 0.02265 Eigenvalues --- 0.02289 0.02426 0.02448 0.03013 0.04294 Eigenvalues --- 0.04468 0.04743 0.05104 0.05353 0.05513 Eigenvalues --- 0.05552 0.05867 0.06408 0.06697 0.07073 Eigenvalues --- 0.07395 0.08087 0.08410 0.09704 0.12581 Eigenvalues --- 0.15163 0.15767 0.15906 0.15942 0.15987 Eigenvalues --- 0.15999 0.16000 0.16001 0.16002 0.16005 Eigenvalues --- 0.16009 0.16025 0.16138 0.17036 0.18117 Eigenvalues --- 0.19058 0.19783 0.20276 0.21967 0.22168 Eigenvalues --- 0.22285 0.22707 0.23050 0.23069 0.23608 Eigenvalues --- 0.23851 0.24314 0.24633 0.24756 0.24961 Eigenvalues --- 0.24999 0.25037 0.25268 0.25774 0.26433 Eigenvalues --- 0.27054 0.28138 0.28701 0.29062 0.29852 Eigenvalues --- 0.31798 0.32021 0.33492 0.34335 0.34453 Eigenvalues --- 0.34492 0.34770 0.34878 0.35181 0.35314 Eigenvalues --- 0.35357 0.35383 0.35422 0.35464 0.35482 Eigenvalues --- 0.35674 0.35846 0.35934 0.36087 0.36450 Eigenvalues --- 0.36908 0.38363 0.40515 0.41189 0.41855 Eigenvalues --- 0.42440 0.43105 0.44784 0.44919 0.45619 Eigenvalues --- 0.45874 0.46125 0.46247 0.46852 0.47046 Eigenvalues --- 0.47434 0.48092 0.48540 0.49644 0.50633 Eigenvalues --- 0.51344 0.51850 0.52554 0.54152 0.58156 Eigenvalues --- 0.62743 0.63315 1.25559 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.59613818D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.84179 0.14512 0.01615 -0.05404 0.05098 Iteration 1 RMS(Cart)= 0.00000930 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 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0.00000 0.00000 0.00000 -3.13883 D108 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.337359D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976667 7.971532 6.696315 2 9 0 -2.018488 10.810666 2.783617 3 9 0 2.365895 9.377365 -0.103864 4 8 0 1.105025 8.435006 4.443815 5 7 0 1.123714 11.228216 5.091071 6 7 0 2.130148 10.950630 5.964946 7 7 0 2.712750 12.668328 4.597690 8 7 0 -0.485799 7.370571 6.501280 9 7 0 3.756243 4.178936 12.019565 10 6 0 3.052364 11.839150 5.625690 11 6 0 1.495124 12.251179 4.288284 12 6 0 -0.101964 10.449454 5.098644 13 6 0 -0.046142 9.200761 4.159679 14 6 0 -1.344360 8.330844 4.370552 15 6 0 -1.358729 7.096564 3.444800 16 6 0 -1.465621 7.883750 5.808480 17 6 0 -2.189017 7.268236 8.063703 18 6 0 -0.866998 7.020727 7.787240 19 6 0 2.976391 4.663920 11.304650 20 6 0 0.122001 6.424610 8.703230 21 6 0 -0.118837 6.346930 10.086575 22 6 0 0.809939 5.769618 10.941100 23 6 0 2.014327 5.259364 10.425837 24 6 0 2.269964 5.339721 9.046901 25 6 0 1.332002 5.916405 8.200057 26 6 0 0.065310 9.652939 2.700226 27 6 0 1.180455 9.302803 1.930700 28 6 0 1.277722 9.732257 0.612943 29 6 0 0.299863 10.510671 0.006813 30 6 0 -0.817096 10.868227 0.761158 31 6 0 -0.911298 10.437782 2.077279 32 1 0 4.000635 11.895618 6.142331 33 1 0 0.856020 12.653572 3.515391 34 1 0 0.961466 8.018484 5.315585 35 1 0 -2.208016 8.957649 4.134831 36 1 0 -2.739578 7.060919 8.969074 37 1 0 -1.032196 6.756533 10.504482 38 1 0 0.615043 5.717827 12.006566 39 1 0 3.199042 4.948152 8.647495 40 1 0 1.528302 5.970844 7.136026 41 1 0 1.965119 8.699840 2.367555 42 1 0 0.413248 10.825839 -1.023925 43 1 0 -1.613729 11.473527 0.343725 44 1 0 -0.931161 11.098348 4.813436 45 1 0 -0.250952 10.125331 6.128968 46 1 0 -0.471263 6.484099 3.617141 47 1 0 -2.246502 6.488034 3.636411 48 1 0 -1.373063 7.401233 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928285 0.000000 3 F 8.761380 5.441940 0.000000 4 O 4.684952 4.261027 4.812403 0.000000 5 N 5.476854 3.920730 5.652965 2.867283 0.000000 6 N 5.957306 5.229878 6.273850 3.113372 1.361478 7 N 7.670307 5.396887 5.749379 4.530947 2.200542 8 N 2.569750 5.291918 7.469090 2.810143 4.411422 9 N 9.383649 12.752650 13.264021 9.084882 10.228714 10 C 7.242508 5.903279 6.273709 4.095993 2.092546 11 C 6.641605 4.084675 5.320528 3.839211 1.352355 12 C 4.117835 3.027026 5.857115 2.437955 1.452176 13 C 4.066141 2.894043 4.901726 1.411489 2.519252 14 C 2.864037 3.020319 5.906065 2.452693 3.873668 15 C 3.735725 3.829751 5.627424 2.976498 5.093455 16 C 1.754770 4.245267 7.201890 2.962163 4.290080 17 C 1.727649 6.360597 9.586700 5.031466 5.957531 18 C 2.558292 6.381678 8.847309 4.131289 5.379148 19 C 8.222892 11.633542 12.358943 8.049482 9.226644 20 C 4.002802 7.672092 9.556084 4.811511 6.093091 21 C 4.722329 8.767372 10.917990 6.139922 7.094079 22 C 6.099592 9.997834 11.722973 7.028946 8.007347 23 C 6.795235 10.270544 11.311771 6.833456 8.054820 24 C 6.322881 9.356857 10.002414 5.668004 7.185879 25 C 5.004939 8.032271 9.055511 4.528158 6.158288 26 C 5.296176 2.385267 3.637521 2.367376 3.052516 27 C 6.462587 3.637905 2.355903 2.659795 3.701132 28 C 7.629377 4.091429 1.350512 4.048242 4.723901 29 C 7.869709 3.629792 2.359051 4.964238 5.200315 30 C 6.948430 2.353082 3.619719 4.814258 4.758622 31 C 5.628821 1.365220 4.076992 3.698265 3.721425 32 H 8.024220 6.977673 6.930291 4.821343 3.134844 33 H 6.835881 3.492075 5.110016 4.326693 2.141509 34 H 4.173429 4.804920 5.761025 0.976771 3.221663 35 H 2.850342 2.301167 6.250069 3.368214 4.143706 36 H 2.459850 7.269144 10.665364 6.094839 6.879702 37 H 4.445147 8.776134 11.443461 6.642038 7.344993 38 H 6.795464 10.859801 12.771853 8.050984 8.857043 39 H 7.147539 9.796772 9.843696 5.849272 7.509617 40 H 4.948823 7.412628 8.044996 3.674133 5.655572 41 H 6.609829 4.527451 2.593758 2.262908 3.810274 42 H 8.901725 4.517848 2.599503 6.007563 6.169266 43 H 7.380851 2.560525 4.520137 5.782298 5.485533 44 H 4.184055 2.320604 6.165404 3.372842 2.077609 45 H 3.519980 3.845158 6.801143 2.745107 2.045310 46 H 4.239200 4.669887 5.501485 2.640854 5.217573 47 H 3.478062 4.411847 6.603946 3.959209 5.995309 48 H 4.624978 3.491581 4.912605 3.376921 5.305062 6 7 8 9 10 6 N 0.000000 7 N 2.271410 0.000000 8 N 4.466280 6.474612 0.000000 9 N 9.228133 11.324438 7.657214 0.000000 10 C 1.324780 1.363694 5.766580 10.002797 0.000000 11 C 2.214922 1.323767 5.713295 11.403792 2.093662 12 C 2.446218 3.618975 3.405030 10.104667 3.486950 13 C 3.325248 4.452793 3.004328 10.072471 4.325624 14 C 4.634391 5.943526 2.489829 10.087710 5.763225 15 C 5.777303 6.996475 3.190479 10.402023 6.834189 16 C 4.728614 6.466605 1.305134 8.920263 6.007560 17 C 6.051446 8.074749 2.313567 7.780664 7.369480 18 C 5.267616 7.408322 1.386145 6.882057 6.576541 19 C 8.291640 10.446213 6.510383 1.163823 9.150971 20 C 5.658243 7.908948 2.472418 5.408220 6.882987 21 C 6.575699 8.837750 3.746578 4.842819 7.753740 22 C 7.303968 9.563041 4.894282 3.517679 8.373845 23 C 7.232114 9.452400 5.109793 2.596452 8.210513 24 C 6.403147 8.584872 4.266002 3.520395 7.386434 25 C 5.565625 7.776373 2.881813 4.846069 6.683256 26 C 4.075041 4.438680 4.467765 11.420935 4.718088 27 C 4.460089 4.559334 5.234513 11.604908 4.856960 28 C 5.554728 5.153448 6.584836 12.926463 5.719789 29 C 6.248428 5.617264 7.256417 14.012268 6.396319 30 C 5.981008 5.515357 6.729959 13.871329 6.291191 31 C 4.962596 4.945860 5.400057 12.641524 5.501425 32 H 2.103138 2.154448 6.382240 9.703030 1.081353 33 H 3.244030 2.149194 6.214990 12.351182 3.152867 34 H 3.222571 5.020301 1.979959 8.215611 4.366406 35 H 5.112823 6.180398 3.329403 10.980779 6.180397 36 H 6.918733 8.959907 3.356399 7.733500 8.219264 37 H 6.942497 9.157737 4.086713 5.645231 8.143662 38 H 8.135045 10.373105 5.852486 3.497927 9.172061 39 H 6.660957 8.731467 4.904325 3.503288 7.525866 40 H 5.150914 7.259640 2.533524 5.658941 6.248271 41 H 4.246706 4.613172 4.986144 10.807774 4.653259 42 H 7.197752 6.347049 8.329217 15.016310 7.225588 43 H 6.774081 6.184028 7.484781 14.777446 7.057285 44 H 3.274051 3.973597 4.116247 11.035322 4.132435 45 H 2.525403 4.194661 2.789708 9.279890 3.755311 46 H 5.677097 7.024536 3.017333 9.684333 6.717647 47 H 6.670226 7.982123 3.476553 10.566085 7.789073 48 H 6.132606 7.020262 4.200284 11.371370 7.050611 11 12 13 14 15 11 C 0.000000 12 C 2.540391 0.000000 13 C 3.420101 1.563331 0.000000 14 C 4.841328 2.561674 1.576893 0.000000 15 C 5.951974 3.944177 2.581004 1.542942 0.000000 16 C 5.491033 2.991030 2.543223 1.510706 2.493606 17 C 7.256474 4.823641 4.854685 3.934710 4.696075 18 C 6.721603 4.423799 4.311097 3.690263 4.370851 19 C 10.439829 9.025695 8.987171 8.955274 9.299907 20 C 7.438153 5.407640 5.327208 4.955405 5.504105 21 C 8.431205 6.458362 6.578582 6.173390 6.797975 22 C 9.313435 7.541003 7.648091 7.373804 7.915708 23 C 9.317972 7.732704 7.684067 7.575041 7.967917 24 C 8.426925 6.879255 6.645067 6.624076 6.901988 25 C 7.447008 5.676579 5.386179 5.259043 5.589747 26 C 3.364097 2.532750 1.531956 2.554426 3.019491 27 C 3.788158 3.604897 2.546233 3.643113 3.688827 28 C 4.460982 4.747570 3.822884 4.791544 4.681577 29 C 4.773783 5.108029 4.368281 5.147556 5.121212 30 C 4.438416 4.415945 3.863257 4.443427 4.660551 31 C 3.737355 3.127907 2.571984 3.144174 3.637863 32 H 3.137116 4.473477 5.250673 6.664517 7.683123 33 H 1.080619 2.877943 3.626417 4.925337 5.982510 34 H 4.388148 2.662247 1.936278 2.511471 3.119788 35 H 4.958239 2.754972 2.175642 1.092863 2.158950 36 H 8.171982 5.780952 5.913020 4.970488 5.694350 37 H 8.672924 6.612570 6.870450 6.340426 7.075406 38 H 10.150424 8.403677 8.610554 8.305169 8.893848 39 H 8.674114 7.331801 6.982578 7.097700 7.242719 40 H 6.895893 5.183304 4.665821 4.633533 4.819475 41 H 4.064739 3.846145 2.740037 3.885975 3.844335 42 H 5.605498 6.155726 5.451758 6.197949 6.084151 43 H 5.082250 5.093468 4.710021 5.115110 5.370241 44 H 2.737090 1.090860 2.193511 2.833012 4.250912 45 H 3.310004 1.090330 2.185149 2.740027 4.195874 46 H 6.129953 4.249149 2.802736 2.177244 1.091975 47 H 6.902068 4.736034 3.531895 2.179168 1.093236 48 H 5.943873 4.267577 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765736 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741070 3.037509 2.510117 3.727823 1.406301 22 C 5.999293 4.418032 3.784736 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560040 4.956648 3.775321 2.460321 2.430810 25 C 4.173341 3.774071 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803055 10.363436 6.816258 27 C 4.904346 7.287423 6.610522 10.612048 7.434480 28 C 6.159262 8.579248 7.963840 11.953498 8.816403 29 C 6.608857 9.034456 8.606760 12.999593 9.610162 30 C 5.899419 8.256468 8.010716 12.808169 9.148997 31 C 4.555460 6.893175 6.654463 11.558373 7.815144 32 H 6.788703 7.963425 7.082665 8.944052 7.178714 33 H 5.779227 7.678622 7.276429 11.357951 8.139559 34 H 2.480292 4.247419 3.232318 7.154154 3.836831 35 H 2.122619 4.276741 4.346273 9.834657 5.719750 36 H 3.505620 1.079720 2.214702 6.623656 2.943501 37 H 4.848805 2.749087 2.735049 4.592174 2.164914 38 H 6.887427 5.080619 4.657972 2.679434 3.413892 39 H 6.199743 5.895318 4.644166 2.681574 3.413387 40 H 3.792777 4.045030 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858143 6.979579 42 H 7.672535 10.100164 9.682693 14.019012 10.680505 43 H 6.540029 8.809852 8.705800 13.696052 9.918954 44 H 3.407257 5.178436 5.047240 9.940156 6.171181 45 H 2.569595 3.957561 3.573226 8.187212 4.523412 46 H 2.783835 4.830886 4.223068 8.619580 5.120918 47 H 2.697348 4.495880 4.406379 9.455575 5.593433 48 H 3.447774 5.727787 5.428399 10.284775 6.555266 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418323 1.405847 0.000000 24 C 2.793163 2.429913 1.404732 0.000000 25 C 2.418520 2.794175 2.418961 1.389058 0.000000 26 C 8.094551 9.140386 9.098749 7.984023 6.768628 27 C 8.771753 9.685453 9.445216 8.217869 7.127096 28 C 10.156797 11.072134 10.809359 9.560887 8.492818 29 C 10.913921 11.928806 11.792866 10.599208 9.449965 30 C 10.387161 11.501056 11.527460 10.428224 9.191103 31 C 9.028394 10.164730 10.250547 9.202515 7.934964 32 H 7.957076 8.410506 8.144551 7.376418 6.863441 33 H 9.159942 10.125813 10.186768 9.278429 8.219614 34 H 5.169478 6.060263 5.902198 4.776051 3.588344 35 H 6.826696 8.099191 8.431029 7.567703 6.189261 36 H 2.937154 4.260918 5.288419 5.297555 4.298728 37 H 1.084733 2.134970 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334406 9.133801 8.762146 7.483113 6.493567 42 H 11.991120 12.995559 12.831452 11.617505 10.489446 43 H 11.110348 12.276527 12.386590 11.333663 10.063840 44 H 7.144358 8.305123 8.617929 7.831425 6.591179 45 H 5.473246 6.576804 6.875479 6.145845 4.950778 46 H 6.480478 7.469427 7.350951 6.189202 4.957535 47 H 6.793489 7.950877 8.109292 7.140763 5.827462 48 H 7.863284 8.969294 8.974521 7.858587 6.573463 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688979 5.693325 6.532114 7.297833 7.295416 33 H 3.208350 3.720774 4.139580 4.148669 3.684098 34 H 3.211641 3.626966 5.015164 5.901845 5.659251 35 H 2.776603 4.056977 5.015384 5.073645 4.119058 36 H 7.340600 8.362501 9.648817 10.072791 9.249942 37 H 8.396434 9.213526 10.584574 11.228045 10.577555 38 H 10.119055 10.709567 12.098324 12.925354 12.451379 39 H 8.205199 8.255484 9.546368 10.677464 10.647580 40 H 5.947645 6.190183 7.534031 8.540771 8.374019 41 H 2.151359 1.081714 2.148736 3.409589 3.875969 42 H 3.919957 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877886 3.385999 2.168510 1.084096 44 H 2.747329 3.999134 4.938574 4.996440 4.060409 45 H 3.475549 4.511201 5.737411 6.158950 5.448468 46 H 3.342183 3.676595 4.757592 5.462819 5.243740 47 H 4.029583 4.751464 5.664494 5.986616 5.431056 48 H 2.689185 3.217581 3.954648 4.263214 3.873178 31 32 33 34 35 31 C 0.000000 32 H 6.540414 0.000000 33 H 3.178255 4.167003 0.000000 34 H 4.454983 4.995220 4.973515 0.000000 35 H 2.847067 7.156051 4.840647 3.510245 0.000000 36 H 7.889401 8.763291 8.599345 5.287971 5.220158 37 H 9.196954 8.412369 9.337442 5.700164 6.841047 38 H 11.099479 9.166057 10.966434 7.083944 8.968295 39 H 9.497298 7.428706 9.549959 5.053247 8.104102 40 H 7.176078 6.496369 7.630190 2.797881 5.646967 41 H 3.373200 5.348388 4.263757 3.187859 4.539249 42 H 3.394478 8.085109 4.913456 6.954938 6.080619 43 H 2.138080 8.082270 4.189467 6.579388 4.588606 44 H 2.814835 5.169547 2.701417 3.649624 2.583304 45 H 4.117021 4.605441 3.801075 2.563270 3.028228 46 H 4.265725 7.460496 6.311452 2.700326 3.066392 47 H 4.451311 8.634137 6.903198 3.931026 2.519702 48 H 3.087940 7.944302 5.814564 3.788882 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316308 0.000000 38 H 4.720565 2.459382 0.000000 39 H 6.311450 4.962058 4.307298 0.000000 40 H 4.771072 4.303482 4.961877 2.474229 0.000000 41 H 8.270446 8.886502 10.179668 7.418582 5.511491 42 H 11.134405 12.310676 13.997364 11.655222 9.560288 43 H 9.753732 11.217362 13.195354 11.605855 9.289092 44 H 6.069641 7.158881 9.114926 8.341672 6.142856 45 H 4.863135 5.577120 7.397446 6.711827 4.630299 46 H 5.841332 6.915514 8.494097 6.413636 4.079735 47 H 5.385965 6.979759 8.879254 7.558846 5.173387 48 H 6.722343 8.141318 9.957483 8.124301 5.738710 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485935 5.996372 4.537067 0.000000 45 H 4.592518 7.217739 6.094574 1.772025 0.000000 46 H 3.522347 6.416585 6.075761 4.788937 4.429038 47 H 4.923396 6.899968 6.008105 4.936650 4.839937 48 H 3.581989 5.158875 4.566497 4.439421 4.755597 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276079 0.0713035 0.0647563 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 3103.3219234859 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000007 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3641 145. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 3064 2492. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 4 cycles NFock= 4 Conv=0.19D-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 -0.000000150 0.000000031 -0.000000363 2 9 0.000000183 0.000000428 0.000000185 3 9 0.000000130 0.000000773 0.000000361 4 8 0.000000057 0.000000212 0.000000160 5 7 0.000000267 -0.000000164 0.000000464 6 7 -0.000000390 -0.000000017 0.000000464 7 7 0.000000149 -0.000000206 0.000000808 8 7 0.000000021 -0.000000177 -0.000000141 9 7 -0.000000438 -0.000001042 -0.000000383 10 6 0.000000368 0.000000148 0.000000442 11 6 0.000000157 0.000000356 0.000000520 12 6 0.000000116 0.000000159 0.000000237 13 6 -0.000000124 -0.000000022 0.000000039 14 6 0.000000204 0.000000244 -0.000000203 15 6 0.000000083 0.000000209 -0.000000314 16 6 -0.000000228 0.000000175 -0.000000088 17 6 -0.000000004 -0.000000354 -0.000000446 18 6 -0.000000202 -0.000000298 -0.000000127 19 6 -0.000000468 -0.000000867 -0.000000403 20 6 -0.000000132 -0.000000475 -0.000000418 21 6 -0.000000276 -0.000000609 -0.000000300 22 6 -0.000000414 -0.000000769 -0.000000351 23 6 -0.000000267 -0.000000779 -0.000000456 24 6 -0.000000257 -0.000000602 -0.000000239 25 6 -0.000000386 -0.000000390 -0.000000269 26 6 0.000000156 0.000000307 0.000000070 27 6 0.000000121 0.000000515 0.000000240 28 6 0.000000640 0.000000596 -0.000000042 29 6 0.000000277 0.000000710 0.000000353 30 6 0.000000300 0.000000713 0.000000299 31 6 0.000000251 0.000000592 0.000000189 32 1 0.000000097 -0.000000250 0.000000717 33 1 0.000000218 0.000000205 0.000000654 34 1 0.000000004 0.000000026 -0.000000113 35 1 0.000000063 0.000000256 -0.000000067 36 1 -0.000000262 -0.000000428 -0.000000391 37 1 -0.000000354 -0.000000625 -0.000000341 38 1 -0.000000409 -0.000000929 -0.000000356 39 1 -0.000000288 -0.000000532 -0.000000341 40 1 -0.000000171 -0.000000271 -0.000000305 41 1 0.000000191 0.000000366 0.000000093 42 1 0.000000425 0.000000912 0.000000293 43 1 0.000000369 0.000000778 0.000000289 44 1 0.000000087 0.000000143 0.000000359 45 1 0.000000113 -0.000000155 0.000000208 46 1 0.000000042 0.000000270 -0.000000346 47 1 0.000000005 0.000000339 -0.000000402 48 1 0.000000125 0.000000501 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001042 RMS 0.000000380 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 0.000000241 RMS 0.000000052 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= 4.23D-11 DEPred=-2.34D-11 R=-1.81D+00 Trust test=-1.81D+00 RLast= 4.79D-05 DXMaxT set to 9.48D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00204 0.00227 0.00256 0.00387 0.00692 Eigenvalues --- 0.00793 0.00909 0.01271 0.01524 0.01566 Eigenvalues --- 0.01739 0.01819 0.01885 0.02003 0.02021 Eigenvalues --- 0.02083 0.02091 0.02113 0.02125 0.02130 Eigenvalues --- 0.02134 0.02159 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02237 0.02284 Eigenvalues --- 0.02391 0.02427 0.02494 0.03015 0.04224 Eigenvalues --- 0.04498 0.04764 0.05076 0.05390 0.05512 Eigenvalues --- 0.05555 0.05905 0.06408 0.06679 0.07081 Eigenvalues --- 0.07485 0.08089 0.08330 0.09712 0.12608 Eigenvalues --- 0.15145 0.15649 0.15789 0.15948 0.15987 Eigenvalues --- 0.15999 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16018 0.16038 0.16134 0.17014 0.18181 Eigenvalues --- 0.18996 0.19795 0.20444 0.22028 0.22196 Eigenvalues --- 0.22281 0.22847 0.22992 0.23320 0.23642 Eigenvalues --- 0.23844 0.24381 0.24678 0.24791 0.24961 Eigenvalues --- 0.25000 0.25033 0.25433 0.25745 0.26294 Eigenvalues --- 0.26953 0.28018 0.28690 0.29249 0.29801 Eigenvalues --- 0.31670 0.32095 0.33731 0.34356 0.34483 Eigenvalues --- 0.34527 0.34804 0.34884 0.35276 0.35354 Eigenvalues --- 0.35361 0.35401 0.35429 0.35467 0.35492 Eigenvalues --- 0.35685 0.35885 0.35950 0.36267 0.36355 Eigenvalues --- 0.37073 0.38421 0.40603 0.41227 0.41843 Eigenvalues --- 0.42471 0.43235 0.44785 0.45040 0.45572 Eigenvalues --- 0.45700 0.46193 0.46391 0.46823 0.47015 Eigenvalues --- 0.47429 0.48253 0.48762 0.49664 0.50171 Eigenvalues --- 0.51398 0.51682 0.52337 0.53743 0.57723 Eigenvalues --- 0.62677 0.63694 1.25518 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.24591464D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.18026 -0.08070 -0.03606 -0.06733 0.00383 Iteration 1 RMS(Cart)= 0.00001292 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97990 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 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0.00000 0.01563 D89 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D90 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D92 -3.13063 0.00000 0.00000 0.00000 0.00000 -3.13063 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D102 0.01053 0.00000 0.00000 0.00000 0.00000 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D105 -0.01175 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-7.948216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976666 7.971529 6.696312 2 9 0 -2.018490 10.810664 2.783616 3 9 0 2.365898 9.377372 -0.103863 4 8 0 1.105027 8.435009 4.443815 5 7 0 1.123711 11.228217 5.091072 6 7 0 2.130142 10.950638 5.964952 7 7 0 2.712746 12.668332 4.597692 8 7 0 -0.485797 7.370570 6.501278 9 7 0 3.756240 4.178933 12.019567 10 6 0 3.052358 11.839158 5.625696 11 6 0 1.495121 12.251180 4.288285 12 6 0 -0.101966 10.449453 5.098645 13 6 0 -0.046142 9.200761 4.159678 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358724 7.096560 3.444799 16 6 0 -1.465619 7.883749 5.808479 17 6 0 -2.189015 7.268233 8.063701 18 6 0 -0.866996 7.020725 7.787238 19 6 0 2.976389 4.663918 11.304651 20 6 0 0.122003 6.424609 8.703229 21 6 0 -0.118826 6.346951 10.086577 22 6 0 0.809949 5.769639 10.941103 23 6 0 2.014326 5.259361 10.425837 24 6 0 2.269953 5.339695 9.046898 25 6 0 1.331993 5.916381 8.200053 26 6 0 0.065309 9.652940 2.700226 27 6 0 1.180456 9.302807 1.930700 28 6 0 1.277724 9.732262 0.612943 29 6 0 0.299864 10.510676 0.006813 30 6 0 -0.817096 10.868229 0.761158 31 6 0 -0.911299 10.437783 2.077278 32 1 0 4.000627 11.895628 6.142340 33 1 0 0.856018 12.653569 3.515389 34 1 0 0.961469 8.018486 5.315584 35 1 0 -2.208015 8.957644 4.134828 36 1 0 -2.739577 7.060914 8.969071 37 1 0 -1.032176 6.756574 10.504485 38 1 0 0.615061 5.717866 12.006571 39 1 0 3.199023 4.948109 8.647490 40 1 0 1.528285 5.970802 7.136019 41 1 0 1.965120 8.699844 2.367556 42 1 0 0.413250 10.825844 -1.023924 43 1 0 -1.613730 11.473528 0.343724 44 1 0 -0.931164 11.098347 4.813439 45 1 0 -0.250952 10.125328 6.128968 46 1 0 -0.471259 6.484096 3.617142 47 1 0 -2.246498 6.488030 3.636410 48 1 0 -1.373058 7.401228 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928284 0.000000 3 F 8.761380 5.441940 0.000000 4 O 4.684952 4.261027 4.812402 0.000000 5 N 5.476852 3.920732 5.652964 2.867282 0.000000 6 N 5.957304 5.229880 6.273855 3.113376 1.361477 7 N 7.670304 5.396887 5.749377 4.530944 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411422 9 N 9.383648 12.752653 13.264026 9.084885 10.228717 10 C 7.242507 5.903281 6.273712 4.095994 2.092546 11 C 6.641603 4.084676 5.320525 3.839208 1.352355 12 C 4.117833 3.027028 5.857115 2.437954 1.452176 13 C 4.066140 2.894044 4.901726 1.411489 2.519252 14 C 2.864037 3.020320 5.906064 2.452693 3.873668 15 C 3.735726 3.829754 5.627426 2.976499 5.093456 16 C 1.754770 4.245267 7.201890 2.962164 4.290079 17 C 1.727649 6.360597 9.586699 5.031467 5.957530 18 C 2.558292 6.381678 8.847308 4.131290 5.379147 19 C 8.222892 11.633544 12.358946 8.049485 9.226647 20 C 4.002802 7.672093 9.556084 4.811513 6.093091 21 C 4.722330 8.767365 10.917984 6.139916 7.094063 22 C 6.099592 9.997829 11.722968 7.028942 8.007333 23 C 6.795235 10.270546 11.311773 6.833459 8.054822 24 C 6.322880 9.356866 10.002423 5.668015 7.185897 25 C 5.004939 8.032281 9.055520 4.528170 6.158307 26 C 5.296175 2.385267 3.637521 2.367376 3.052517 27 C 6.462587 3.637905 2.355903 2.659795 3.701132 28 C 7.629377 4.091429 1.350511 4.048242 4.723901 29 C 7.869709 3.629792 2.359051 4.964238 5.200315 30 C 6.948430 2.353082 3.619719 4.814258 4.758622 31 C 5.628821 1.365220 4.076992 3.698265 3.721425 32 H 8.024217 6.977675 6.930296 4.821346 3.134844 33 H 6.835878 3.492075 5.110008 4.326688 2.141510 34 H 4.173431 4.804922 5.761024 0.976771 3.221662 35 H 2.850342 2.301168 6.250068 3.368214 4.143707 36 H 2.459850 7.269143 10.665364 6.094839 6.879701 37 H 4.445148 8.776120 11.443449 6.642025 7.344963 38 H 6.795465 10.859792 12.771845 8.050976 8.857021 39 H 7.147538 9.796786 9.843711 5.849289 7.509647 40 H 4.948822 7.412644 8.045012 3.674157 5.655609 41 H 6.609829 4.527452 2.593757 2.262908 3.810273 42 H 8.901724 4.517848 2.599503 6.007563 6.169266 43 H 7.380851 2.560525 4.520137 5.782299 5.485533 44 H 4.184050 2.320608 6.165406 3.372842 2.077610 45 H 3.519978 3.845160 6.801141 2.745104 2.045310 46 H 4.239200 4.669890 5.501489 2.640857 5.217575 47 H 3.478062 4.411848 6.603949 3.959210 5.995309 48 H 4.624978 3.491585 4.912607 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466282 6.474612 0.000000 9 N 9.228138 11.324442 7.657215 0.000000 10 C 1.324781 1.363693 5.766582 10.002803 0.000000 11 C 2.214921 1.323767 5.713294 11.403796 2.093662 12 C 2.446218 3.618974 3.405030 10.104669 3.486950 13 C 3.325251 4.452793 3.004328 10.072473 4.325627 14 C 4.634393 5.943526 2.489829 10.087710 5.763226 15 C 5.777307 6.996475 3.190477 10.402022 6.834193 16 C 4.728614 6.466604 1.305134 8.920263 6.007561 17 C 6.051444 8.074747 2.313566 7.780663 7.369479 18 C 5.267616 7.408321 1.386145 6.882056 6.576541 19 C 8.291644 10.446217 6.510384 1.163823 9.150977 20 C 5.658244 7.908948 2.472418 5.408220 6.882988 21 C 6.575681 8.837732 3.746576 4.842818 7.753721 22 C 7.303953 9.563026 4.894281 3.517679 8.373829 23 C 7.232119 9.452402 5.109793 2.596452 8.210517 24 C 6.403172 8.584894 4.266004 3.520395 7.386460 25 C 5.565650 7.776395 2.881816 4.846069 6.683282 26 C 4.075045 4.438680 4.467766 11.420939 4.718091 27 C 4.460095 4.559333 5.234513 11.604912 4.856963 28 C 5.554733 5.153447 6.584837 12.926467 5.719793 29 C 6.248432 5.617263 7.256417 14.012271 6.396322 30 C 5.981010 5.515356 6.729960 13.871332 6.291194 31 C 4.962599 4.945860 5.400057 12.641528 5.501427 32 H 2.103138 2.154448 6.382241 9.703036 1.081353 33 H 3.244030 2.149194 6.214988 12.351185 3.152868 34 H 3.222575 5.020299 1.979961 8.215613 4.366408 35 H 5.112825 6.180399 3.329403 10.980780 6.180399 36 H 6.918731 8.959906 3.356399 7.733497 8.219263 37 H 6.942462 9.157702 4.086709 5.645231 8.143626 38 H 8.135019 10.373078 5.852484 3.497927 9.172033 39 H 6.660996 8.731504 4.904329 3.503288 7.525909 40 H 5.150961 7.259681 2.533530 5.658941 6.248318 41 H 4.246712 4.613171 4.986143 10.807778 4.653263 42 H 7.197756 6.347047 8.329218 15.016313 7.225590 43 H 6.774083 6.184027 7.484782 14.777449 7.057286 44 H 3.274050 3.973598 4.116245 11.035322 4.132435 45 H 2.525400 4.194661 2.789706 9.279890 3.755310 46 H 5.677103 7.024538 3.017331 9.684331 6.717652 47 H 6.670229 7.982123 3.476551 10.566083 7.789076 48 H 6.132611 7.020263 4.200282 11.371368 7.050615 11 12 13 14 15 11 C 0.000000 12 C 2.540391 0.000000 13 C 3.420100 1.563332 0.000000 14 C 4.841328 2.561674 1.576892 0.000000 15 C 5.951975 3.944178 2.581005 1.542943 0.000000 16 C 5.491031 2.991029 2.543222 1.510707 2.493606 17 C 7.256472 4.823639 4.854685 3.934710 4.696073 18 C 6.721602 4.423798 4.311096 3.690262 4.370849 19 C 10.439833 9.025697 8.987173 8.955274 9.299905 20 C 7.438153 5.407639 5.327208 4.955405 5.504103 21 C 8.431188 6.458349 6.578575 6.173387 6.797976 22 C 9.313422 7.540993 7.648086 7.373802 7.915708 23 C 9.317975 7.732705 7.684069 7.575041 7.967915 24 C 8.426944 6.879268 6.645077 6.624079 6.901984 25 C 7.447028 5.676594 5.386190 5.259046 5.589742 26 C 3.364096 2.532751 1.531956 2.554425 3.019493 27 C 3.788156 3.604897 2.546233 3.643112 3.688829 28 C 4.460980 4.747570 3.822884 4.791544 4.681580 29 C 4.773781 5.108029 4.368281 5.147557 5.121215 30 C 4.438415 4.415946 3.863258 4.443428 4.660555 31 C 3.737354 3.127908 2.571985 3.144175 3.637866 32 H 3.137117 4.473477 5.250676 6.664518 7.683126 33 H 1.080619 2.877943 3.626414 4.925334 5.982509 34 H 4.388146 2.662247 1.936278 2.511471 3.119788 35 H 4.958239 2.754973 2.175641 1.092863 2.158950 36 H 8.171982 5.780951 5.913019 4.970488 5.694348 37 H 8.672892 6.612545 6.870435 6.340420 7.075407 38 H 10.150401 8.403659 8.610544 8.305165 8.893850 39 H 8.674146 7.331823 6.982593 7.097704 7.242713 40 H 6.895930 5.183333 4.665841 4.633539 4.819467 41 H 4.064737 3.846144 2.740036 3.885974 3.844336 42 H 5.605496 6.155726 5.451758 6.197949 6.084155 43 H 5.082249 5.093469 4.710022 5.115112 5.370246 44 H 2.737092 1.090860 2.193512 2.833013 4.250915 45 H 3.310005 1.090330 2.185148 2.740027 4.195874 46 H 6.129954 4.249151 2.802738 2.177245 1.091975 47 H 6.902068 4.736034 3.531895 2.179168 1.093236 48 H 5.943874 4.267579 2.847801 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765736 6.630808 5.718246 0.000000 20 C 3.609600 2.541949 1.473944 4.244402 0.000000 21 C 4.741068 3.037511 2.510117 3.727822 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811774 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803055 10.363439 6.816259 27 C 4.904346 7.287423 6.610522 10.612051 7.434480 28 C 6.159263 8.579248 7.963841 11.953501 8.816404 29 C 6.608857 9.034456 8.606761 12.999596 9.610162 30 C 5.899420 8.256468 8.010717 12.808172 9.148998 31 C 4.555460 6.893175 6.654464 11.558375 7.815145 32 H 6.788703 7.963422 7.082664 8.944057 7.178714 33 H 5.779225 7.678620 7.276428 11.357953 8.139558 34 H 2.480294 4.247420 3.232319 7.154157 3.836833 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943501 37 H 4.848801 2.749091 2.735048 4.592174 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199746 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045027 2.695143 4.602439 2.154000 41 H 4.927062 7.193916 6.341394 9.858146 6.979580 42 H 7.672535 10.100164 9.682693 14.019015 10.680506 43 H 6.540030 8.809852 8.705801 13.696054 9.918955 44 H 3.407255 5.178433 5.047237 9.940155 6.171179 45 H 2.569593 3.957559 3.573224 8.187211 4.523410 46 H 2.783835 4.830884 4.223065 8.619578 5.120916 47 H 2.697347 4.495878 4.406377 9.455572 5.593431 48 H 3.447774 5.727786 5.428397 10.284773 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418323 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094545 9.140381 9.098751 7.984033 6.768638 27 C 8.771747 9.685449 9.445219 8.217879 7.127106 28 C 10.156791 11.072130 10.809362 9.560897 8.492828 29 C 10.913915 11.928801 11.792868 10.599217 9.449974 30 C 10.387154 11.501051 11.527462 10.428233 9.191112 31 C 9.028387 10.164725 10.250550 9.202524 7.934973 32 H 7.957055 8.410488 8.144556 7.376445 6.863468 33 H 9.159927 10.125801 10.186770 9.278445 8.219631 34 H 5.169472 6.060259 5.902200 4.776061 3.588356 35 H 6.826694 8.099189 8.431030 7.567706 6.189264 36 H 2.937158 4.260920 5.288417 5.297551 4.298724 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334400 9.133796 8.762149 7.483123 6.493577 42 H 11.991114 12.995555 12.831454 11.617514 10.489455 43 H 11.110342 12.276522 12.386592 11.333672 10.063849 44 H 7.144343 8.305111 8.617928 7.831436 6.591192 45 H 5.473231 6.576791 6.875479 6.145857 4.950792 46 H 6.480479 7.469427 7.350948 6.189196 4.957529 47 H 6.793493 7.950880 8.109289 7.140755 5.827453 48 H 7.863284 8.969294 8.974519 7.858583 6.573458 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688983 5.693330 6.532119 7.297837 7.295419 33 H 3.208346 3.720767 4.139573 4.148662 3.684093 34 H 3.211641 3.626965 5.015164 5.901845 5.659251 35 H 2.776602 4.056975 5.015384 5.073644 4.119058 36 H 7.340600 8.362500 9.648817 10.072791 9.249942 37 H 8.396420 9.213513 10.584561 11.228032 10.577542 38 H 10.119046 10.709559 12.098316 12.925345 12.451370 39 H 8.205215 8.255500 9.546384 10.677479 10.647595 40 H 5.947664 6.190202 7.534048 8.540788 8.374035 41 H 2.151358 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411458 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.386000 2.168510 1.084096 44 H 2.747331 3.999136 4.938576 4.996442 4.060412 45 H 3.475549 4.511200 5.737410 6.158950 5.448468 46 H 3.342187 3.676599 4.757597 5.462824 5.243746 47 H 4.029584 4.751466 5.664497 5.986619 5.431059 48 H 2.689187 3.217583 3.954651 4.263218 3.873183 31 32 33 34 35 31 C 0.000000 32 H 6.540417 0.000000 33 H 3.178251 4.167003 0.000000 34 H 4.454983 4.995222 4.973511 0.000000 35 H 2.847067 7.156053 4.840646 3.510246 0.000000 36 H 7.889401 8.763288 8.599345 5.287972 5.220158 37 H 9.196941 8.412330 9.337413 5.700152 6.841041 38 H 11.099470 9.166025 10.966412 7.083937 8.968292 39 H 9.497312 7.428753 9.549987 5.053263 8.104107 40 H 7.176096 6.496418 7.630222 2.797906 5.646974 41 H 3.373200 5.348394 4.263751 3.187857 4.539247 42 H 3.394477 8.085113 4.913449 6.954938 6.080618 43 H 2.138080 8.082272 4.189464 6.579388 4.588607 44 H 2.814838 5.169546 2.701420 3.649624 2.583305 45 H 4.117022 4.605439 3.801076 2.563268 3.028229 46 H 4.265730 7.460501 6.311450 2.700327 3.066392 47 H 4.451314 8.634140 6.903196 3.931026 2.519701 48 H 3.087945 7.944306 5.814563 3.788882 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316320 0.000000 38 H 4.720570 2.459383 0.000000 39 H 6.311444 4.962058 4.307298 0.000000 40 H 4.771066 4.303482 4.961877 2.474229 0.000000 41 H 8.270446 8.886490 10.179659 7.418599 5.511510 42 H 11.134405 12.310663 13.997356 11.655237 9.560304 43 H 9.753733 11.217349 13.195345 11.605870 9.289108 44 H 6.069637 7.158854 9.114907 8.341692 6.142881 45 H 4.863134 5.577093 7.397426 6.711846 4.630327 46 H 5.841330 6.915516 8.494099 6.413628 4.079724 47 H 5.385963 6.979767 8.879260 7.558834 5.173372 48 H 6.722342 8.141318 9.957483 8.124296 5.738704 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996375 4.537070 0.000000 45 H 4.592516 7.217739 6.094575 1.772025 0.000000 46 H 3.522350 6.416590 6.075766 4.788940 4.429038 47 H 4.923397 6.899971 6.008108 4.936650 4.839936 48 H 3.581988 5.158879 4.566502 4.439425 4.755597 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276079 0.0713035 0.0647563 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 3103.3216617048 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000013 0.000004 -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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 9.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 9.66D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3675 3534. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 3 cycles NFock= 3 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 -0.000000017 -0.000000038 -0.000000257 2 9 0.000000299 0.000000400 0.000000177 3 9 0.000000390 0.000000701 0.000000169 4 8 0.000000102 0.000000117 -0.000000066 5 7 0.000000009 0.000000514 0.000000388 6 7 0.000000154 -0.000000235 0.000000444 7 7 0.000000106 0.000000313 0.000000703 8 7 -0.000000147 -0.000000147 -0.000000023 9 7 -0.000000565 -0.000000963 -0.000000500 10 6 -0.000000158 -0.000000382 0.000000673 11 6 0.000000497 -0.000000198 0.000000507 12 6 -0.000000080 -0.000000200 0.000000378 13 6 0.000000121 0.000000426 -0.000000058 14 6 -0.000000009 0.000000019 -0.000000046 15 6 0.000000145 0.000000531 -0.000000231 16 6 0.000000032 -0.000000001 -0.000000199 17 6 -0.000000216 -0.000000303 -0.000000373 18 6 -0.000000093 -0.000000255 -0.000000391 19 6 -0.000000127 -0.000001077 -0.000000129 20 6 -0.000000197 -0.000000473 -0.000000240 21 6 -0.000000327 -0.000000566 -0.000000480 22 6 -0.000000341 -0.000000813 -0.000000369 23 6 -0.000000552 -0.000000637 -0.000000438 24 6 -0.000000265 -0.000000540 -0.000000403 25 6 -0.000000355 -0.000000408 -0.000000301 26 6 0.000000120 0.000000350 0.000000155 27 6 0.000000292 0.000000451 0.000000040 28 6 0.000000203 0.000000637 0.000000378 29 6 0.000000396 0.000000752 0.000000218 30 6 0.000000369 0.000000666 0.000000273 31 6 0.000000139 0.000000512 0.000000387 32 1 0.000000107 -0.000000145 0.000000650 33 1 0.000000170 0.000000271 0.000000557 34 1 -0.000000071 -0.000000042 0.000000049 35 1 0.000000031 0.000000341 -0.000000124 36 1 -0.000000247 -0.000000424 -0.000000322 37 1 -0.000000370 -0.000000649 -0.000000316 38 1 -0.000000426 -0.000000951 -0.000000321 39 1 -0.000000229 -0.000000547 -0.000000337 40 1 -0.000000174 -0.000000231 -0.000000327 41 1 0.000000164 0.000000399 0.000000094 42 1 0.000000401 0.000000921 0.000000303 43 1 0.000000335 0.000000795 0.000000284 44 1 0.000000089 0.000000206 0.000000245 45 1 0.000000112 -0.000000103 0.000000216 46 1 0.000000080 0.000000237 -0.000000311 47 1 -0.000000019 0.000000266 -0.000000412 48 1 0.000000124 0.000000504 -0.000000317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001077 RMS 0.000000382 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 0.000000316 RMS 0.000000055 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= -6.73D-11 DEPred=-7.95D-12 R= 8.47D+00 Trust test= 8.47D+00 RLast= 4.76D-05 DXMaxT set to 9.48D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00224 0.00232 0.00254 0.00363 0.00573 Eigenvalues --- 0.00782 0.00912 0.01272 0.01557 0.01565 Eigenvalues --- 0.01739 0.01817 0.01875 0.02003 0.02021 Eigenvalues --- 0.02083 0.02092 0.02112 0.02128 0.02131 Eigenvalues --- 0.02136 0.02159 0.02162 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02239 0.02295 Eigenvalues --- 0.02418 0.02427 0.02838 0.03016 0.04218 Eigenvalues --- 0.04502 0.04790 0.05107 0.05456 0.05511 Eigenvalues --- 0.05556 0.05889 0.06409 0.06699 0.06955 Eigenvalues --- 0.07546 0.08089 0.08510 0.09716 0.12686 Eigenvalues --- 0.15363 0.15742 0.15809 0.15960 0.15987 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16006 Eigenvalues --- 0.16022 0.16061 0.16151 0.17151 0.18183 Eigenvalues --- 0.19096 0.19884 0.20559 0.22032 0.22048 Eigenvalues --- 0.22424 0.22857 0.22962 0.23261 0.23649 Eigenvalues --- 0.23885 0.24482 0.24681 0.24733 0.24947 Eigenvalues --- 0.25000 0.25045 0.25442 0.25759 0.26356 Eigenvalues --- 0.26994 0.28146 0.28699 0.29318 0.29911 Eigenvalues --- 0.31898 0.32201 0.33786 0.34343 0.34489 Eigenvalues --- 0.34532 0.34780 0.34880 0.35298 0.35337 Eigenvalues --- 0.35361 0.35396 0.35430 0.35465 0.35495 Eigenvalues --- 0.35676 0.35898 0.35955 0.36294 0.36796 Eigenvalues --- 0.37305 0.38768 0.40961 0.41764 0.41906 Eigenvalues --- 0.42501 0.43251 0.44777 0.44967 0.45593 Eigenvalues --- 0.45895 0.46202 0.46565 0.47011 0.47199 Eigenvalues --- 0.47445 0.48534 0.48644 0.49799 0.50443 Eigenvalues --- 0.51475 0.52106 0.52613 0.53638 0.58007 Eigenvalues --- 0.62967 0.63649 1.25728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-1.69977699D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.71669 0.42538 -0.13661 -0.01866 0.01320 Iteration 1 RMS(Cart)= 0.00000814 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A5 2.26601 0.00000 0.00000 0.00000 0.00000 2.26601 A6 1.78593 0.00000 0.00000 0.00000 0.00000 1.78593 A7 1.78612 0.00000 0.00000 0.00000 0.00000 1.78612 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01251 0.00000 0.00000 0.00000 0.00000 2.01251 A10 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A11 2.14934 0.00000 0.00000 0.00000 0.00000 2.14934 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A19 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A22 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0.00000 0.00000 2.12172 A80 2.08107 0.00000 0.00000 0.00000 0.00000 2.08107 A81 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A82 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A83 2.15168 0.00000 0.00000 0.00000 0.00000 2.15168 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11521 0.00000 0.00000 0.00000 0.00000 3.11521 D3 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D4 -3.11189 0.00000 0.00000 0.00000 0.00000 -3.11189 D5 1.23047 0.00000 0.00000 0.00000 0.00000 1.23047 D6 -0.87416 0.00000 0.00000 0.00000 0.00000 -0.87416 D7 -2.97165 0.00000 0.00000 0.00000 0.00000 -2.97165 D8 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D9 3.11952 0.00000 0.00000 0.00000 0.00000 3.11952 D10 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D11 -3.13574 0.00000 0.00000 0.00000 0.00000 -3.13575 D12 -3.11800 0.00000 0.00000 0.00000 0.00000 -3.11800 D13 0.03210 0.00000 0.00000 0.00000 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D89 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D90 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D92 -3.13063 0.00000 0.00000 0.00000 0.00000 -3.13063 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D102 0.01054 0.00000 0.00000 0.00000 0.00000 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00094 0.00000 0.00000 0.00000 0.00000 0.00094 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.841044D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976668 7.971527 6.696312 2 9 0 -2.018492 10.810665 2.783616 3 9 0 2.365892 9.377370 -0.103867 4 8 0 1.105026 8.435011 4.443814 5 7 0 1.123714 11.228216 5.091073 6 7 0 2.130138 10.950638 5.964962 7 7 0 2.712758 12.668319 4.597693 8 7 0 -0.485797 7.370573 6.501279 9 7 0 3.756243 4.178939 12.019568 10 6 0 3.052360 11.839151 5.625706 11 6 0 1.495134 12.251169 4.288279 12 6 0 -0.101966 10.449456 5.098643 13 6 0 -0.046144 9.200763 4.159677 14 6 0 -1.344358 8.330844 4.370551 15 6 0 -1.358726 7.096562 3.444800 16 6 0 -1.465619 7.883751 5.808479 17 6 0 -2.189017 7.268229 8.063699 18 6 0 -0.866996 7.020725 7.787238 19 6 0 2.976391 4.663922 11.304652 20 6 0 0.122003 6.424610 8.703229 21 6 0 -0.118830 6.346942 10.086576 22 6 0 0.809945 5.769631 10.941102 23 6 0 2.014328 5.259364 10.425838 24 6 0 2.269959 5.339708 9.046900 25 6 0 1.331998 5.916392 8.200054 26 6 0 0.065307 9.652941 2.700225 27 6 0 1.180452 9.302807 1.930697 28 6 0 1.277719 9.732261 0.612941 29 6 0 0.299859 10.510675 0.006812 30 6 0 -0.817100 10.868229 0.761157 31 6 0 -0.911301 10.437784 2.077278 32 1 0 4.000625 11.895621 6.142356 33 1 0 0.856039 12.653555 3.515376 34 1 0 0.961468 8.018489 5.315583 35 1 0 -2.208016 8.957646 4.134829 36 1 0 -2.739579 7.060909 8.969069 37 1 0 -1.032184 6.756556 10.504483 38 1 0 0.615053 5.717850 12.006569 39 1 0 3.199033 4.948130 8.647493 40 1 0 1.528294 5.970821 7.136022 41 1 0 1.965117 8.699843 2.367553 42 1 0 0.413244 10.825843 -1.023926 43 1 0 -1.613734 11.473529 0.343724 44 1 0 -0.931162 11.098351 4.813436 45 1 0 -0.250954 10.125331 6.128966 46 1 0 -0.471260 6.484098 3.617142 47 1 0 -2.246499 6.488032 3.636412 48 1 0 -1.373060 7.401230 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928285 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684953 4.261027 4.812403 0.000000 5 N 5.476855 3.920735 5.652967 2.867279 0.000000 6 N 5.957300 5.229883 6.273869 3.113378 1.361477 7 N 7.670307 5.396895 5.749376 4.530935 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411419 9 N 9.383649 12.752653 13.264028 9.084886 10.228712 10 C 7.242505 5.903286 6.273724 4.095992 2.092546 11 C 6.641609 4.084682 5.320516 3.839197 1.352355 12 C 4.117837 3.027027 5.857116 2.437954 1.452176 13 C 4.066141 2.894043 4.901726 1.411489 2.519252 14 C 2.864037 3.020320 5.906064 2.452693 3.873667 15 C 3.735723 3.829754 5.627424 2.976499 5.093455 16 C 1.754770 4.245267 7.201890 2.962164 4.290077 17 C 1.727649 6.360598 9.586699 5.031468 5.957531 18 C 2.558292 6.381679 8.847309 4.131291 5.379146 19 C 8.222892 11.633544 12.358948 8.049486 9.226642 20 C 4.002803 7.672093 9.556085 4.811514 6.093088 21 C 4.722330 8.767369 10.917988 6.139920 7.094067 22 C 6.099592 9.997832 11.722972 7.028945 8.007336 23 C 6.795236 10.270547 11.311775 6.833460 8.054818 24 C 6.322881 9.356864 10.002422 5.668013 7.185886 25 C 5.004939 8.032278 9.055518 4.528168 6.158297 26 C 5.296175 2.385267 3.637521 2.367376 3.052519 27 C 6.462587 3.637905 2.355903 2.659795 3.701135 28 C 7.629377 4.091429 1.350511 4.048242 4.723904 29 C 7.869708 3.629792 2.359051 4.964238 5.200319 30 C 6.948430 2.353083 3.619719 4.814258 4.758626 31 C 5.628822 1.365220 4.076992 3.698265 3.721429 32 H 8.024213 6.977681 6.930313 4.821345 3.134844 33 H 6.835888 3.492082 5.109986 4.326673 2.141510 34 H 4.173431 4.804921 5.761024 0.976771 3.221658 35 H 2.850342 2.301168 6.250067 3.368214 4.143707 36 H 2.459850 7.269145 10.665364 6.094840 6.879704 37 H 4.445147 8.776125 11.443455 6.642032 7.344973 38 H 6.795465 10.859796 12.771851 8.050981 8.857028 39 H 7.147539 9.796782 9.843708 5.849284 7.509630 40 H 4.948823 7.412639 8.045007 3.674150 5.655591 41 H 6.609829 4.527452 2.593757 2.262908 3.810275 42 H 8.901724 4.517848 2.599503 6.007564 6.169270 43 H 7.380852 2.560525 4.520137 5.782299 5.485538 44 H 4.184058 2.320607 6.165404 3.372842 2.077610 45 H 3.519981 3.845158 6.801143 2.745105 2.045309 46 H 4.239198 4.669890 5.501487 2.640857 5.217573 47 H 3.478058 4.411848 6.603947 3.959210 5.995308 48 H 4.624976 3.491585 4.912605 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466275 6.474605 0.000000 9 N 9.228129 11.324427 7.657215 0.000000 10 C 1.324781 1.363693 5.766574 10.002788 0.000000 11 C 2.214921 1.323767 5.713289 11.403786 2.093662 12 C 2.446217 3.618975 3.405031 10.104670 3.486950 13 C 3.325254 4.452790 3.004328 10.072474 4.325628 14 C 4.634392 5.943524 2.489829 10.087711 5.763225 15 C 5.777308 6.996472 3.190478 10.402023 6.834192 16 C 4.728610 6.466601 1.305134 8.920264 6.007556 17 C 6.051440 8.074748 2.313566 7.780664 7.369475 18 C 5.267610 7.408317 1.386145 6.882057 6.576534 19 C 8.291636 10.446203 6.510384 1.163823 9.150962 20 C 5.658236 7.908941 2.472418 5.408220 6.882979 21 C 6.575680 8.837733 3.746577 4.842819 7.753719 22 C 7.303951 9.563024 4.894281 3.517679 8.373824 23 C 7.232110 9.452390 5.109794 2.596452 8.210504 24 C 6.403157 8.584873 4.266004 3.520395 7.386438 25 C 5.565635 7.776376 2.881815 4.846070 6.683262 26 C 4.075052 4.438681 4.467766 11.420940 4.718097 27 C 4.460105 4.559331 5.234513 11.604914 4.856971 28 C 5.554745 5.153448 6.584837 12.926469 5.719804 29 C 6.248443 5.617269 7.256418 14.012272 6.396334 30 C 5.981019 5.515363 6.729960 13.871333 6.291204 31 C 4.962606 4.945866 5.400057 12.641528 5.501435 32 H 2.103138 2.154448 6.382232 9.703016 1.081353 33 H 3.244030 2.149195 6.214985 12.351177 3.152868 34 H 3.222573 5.020289 1.979961 8.215614 4.366402 35 H 5.112825 6.180401 3.329403 10.980780 6.180399 36 H 6.918727 8.959908 3.356399 7.733499 8.219260 37 H 6.942467 9.157712 4.086710 5.645231 8.143631 38 H 8.135020 10.373081 5.852485 3.497927 9.172033 39 H 6.660976 8.731475 4.904328 3.503288 7.525880 40 H 5.150939 7.259652 2.533528 5.658941 6.248290 41 H 4.246723 4.613165 4.986144 10.807780 4.653269 42 H 7.197768 6.347054 8.329218 15.016315 7.225603 43 H 6.774091 6.184037 7.484782 14.777450 7.057297 44 H 3.274048 3.973601 4.116248 11.035324 4.132435 45 H 2.525396 4.194660 2.789706 9.279892 3.755307 46 H 5.677103 7.024531 3.017332 9.684333 6.717650 47 H 6.670228 7.982120 3.476551 10.566084 7.789074 48 H 6.132614 7.020261 4.200282 11.371369 7.050616 11 12 13 14 15 11 C 0.000000 12 C 2.540392 0.000000 13 C 3.420095 1.563332 0.000000 14 C 4.841326 2.561674 1.576892 0.000000 15 C 5.951970 3.944178 2.581004 1.542943 0.000000 16 C 5.491030 2.991030 2.543222 1.510707 2.493606 17 C 7.256476 4.823644 4.854686 3.934710 4.696071 18 C 6.721601 4.423800 4.311098 3.690263 4.370849 19 C 10.439824 9.025698 8.987174 8.955275 9.299906 20 C 7.438149 5.407641 5.327210 4.955405 5.504103 21 C 8.431193 6.458357 6.578579 6.173388 6.797975 22 C 9.313424 7.540999 7.648089 7.373803 7.915707 23 C 9.317968 7.732707 7.684070 7.575042 7.967916 24 C 8.426928 6.879264 6.645075 6.624079 6.901986 25 C 7.447013 5.676590 5.386187 5.259045 5.589744 26 C 3.364092 2.532751 1.531956 2.554425 3.019492 27 C 3.788147 3.604897 2.546233 3.643112 3.688827 28 C 4.460973 4.747571 3.822884 4.791544 4.681578 29 C 4.773779 5.108029 4.368281 5.147556 5.121214 30 C 4.438417 4.415946 3.863257 4.443428 4.660555 31 C 3.737355 3.127908 2.571985 3.144175 3.637866 32 H 3.137117 4.473476 5.250678 6.664517 7.683126 33 H 1.080619 2.877944 3.626407 4.925333 5.982502 34 H 4.388136 2.662247 1.936278 2.511471 3.119788 35 H 4.958241 2.754973 2.175641 1.092863 2.158950 36 H 8.171988 5.780956 5.913021 4.970487 5.694346 37 H 8.672906 6.612557 6.870442 6.340422 7.075405 38 H 10.150408 8.403668 8.610550 8.305167 8.893848 39 H 8.674122 7.331815 6.982589 7.097703 7.242716 40 H 6.895906 5.183323 4.665834 4.633537 4.819471 41 H 4.064725 3.846145 2.740037 3.885973 3.844334 42 H 5.605495 6.155726 5.451758 6.197949 6.084153 43 H 5.082254 5.093469 4.710021 5.115111 5.370245 44 H 2.737096 1.090860 2.193513 2.833015 4.250917 45 H 3.310006 1.090330 2.185148 2.740026 4.195873 46 H 6.129946 4.249151 2.802737 2.177245 1.091975 47 H 6.902065 4.736034 3.531895 2.179168 1.093236 48 H 5.943869 4.267579 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447077 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037510 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560042 4.956646 3.775322 2.460321 2.430810 25 C 4.173343 3.774069 2.495104 3.729777 1.405545 26 C 3.890375 6.287741 5.803056 10.363440 6.816260 27 C 4.904346 7.287423 6.610523 10.612053 7.434481 28 C 6.159263 8.579249 7.963842 11.953503 8.816405 29 C 6.608857 9.034456 8.606761 12.999598 9.610163 30 C 5.899420 8.256469 8.010718 12.808173 9.148999 31 C 4.555460 6.893176 6.654465 11.558376 7.815146 32 H 6.788697 7.963415 7.082654 8.944039 7.178701 33 H 5.779226 7.678629 7.276430 11.357946 8.139557 34 H 2.480293 4.247421 3.232320 7.154158 3.836834 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848802 2.749089 2.735048 4.592174 2.164914 38 H 6.887426 5.080620 4.657972 2.679434 3.413892 39 H 6.199746 5.895316 4.644166 2.681574 3.413387 40 H 3.792781 4.045028 2.695143 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979581 42 H 7.672535 10.100164 9.682694 14.019017 10.680507 43 H 6.540030 8.809853 8.705802 13.696055 9.918956 44 H 3.407259 5.178440 5.047242 9.940158 6.171184 45 H 2.569592 3.957563 3.573227 8.187214 4.523413 46 H 2.783835 4.830882 4.223065 8.619580 5.120916 47 H 2.697347 4.495874 4.406376 9.455573 5.593430 48 H 3.447774 5.727784 5.428397 10.284774 6.555265 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793163 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094548 9.140385 9.098752 7.984031 6.768636 27 C 8.771751 9.685452 9.445220 8.217877 7.127104 28 C 10.156795 11.072134 10.809364 9.560895 8.492826 29 C 10.913918 11.928805 11.792869 10.599216 9.449972 30 C 10.387158 11.501054 11.527463 10.428231 9.191110 31 C 9.028391 10.164729 10.250550 9.202522 7.934971 32 H 7.957049 8.410479 8.144538 7.376420 6.863445 33 H 9.159934 10.125805 10.186765 9.278431 8.219617 34 H 5.169476 6.060262 5.902202 4.776059 3.588353 35 H 6.826695 8.099190 8.431030 7.567706 6.189263 36 H 2.937157 4.260919 5.288418 5.297552 4.298725 37 H 1.084733 2.134970 3.395439 3.877649 3.406702 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334404 9.133800 8.762150 7.483122 6.493575 42 H 11.991118 12.995559 12.831455 11.617512 10.489453 43 H 11.110346 12.276526 12.386593 11.333670 10.063847 44 H 7.144353 8.305119 8.617931 7.831434 6.591190 45 H 5.473239 6.576798 6.875481 6.145854 4.950789 46 H 6.480478 7.469427 7.350950 6.189199 4.957531 47 H 6.793489 7.950877 8.109289 7.140758 5.827456 48 H 7.863283 8.969294 8.974520 7.858585 6.573460 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387606 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688991 5.693341 6.532135 7.297853 7.295431 33 H 3.208335 3.720748 4.139554 4.148650 3.684088 34 H 3.211641 3.626965 5.015164 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119058 36 H 7.340601 8.362501 9.648818 10.072791 9.249942 37 H 8.396426 9.213520 10.584568 11.228038 10.577547 38 H 10.119051 10.709564 12.098321 12.925350 12.451375 39 H 8.205210 8.255496 9.546380 10.677475 10.647591 40 H 5.947658 6.190196 7.534043 8.540783 8.374031 41 H 2.151359 1.081714 2.148735 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.386000 2.168510 1.084096 44 H 2.747330 3.999135 4.938575 4.996440 4.060410 45 H 3.475549 4.511201 5.737411 6.158950 5.448467 46 H 3.342185 3.676597 4.757595 5.462822 5.243745 47 H 4.029583 4.751464 5.664496 5.986618 5.431059 48 H 2.689186 3.217581 3.954650 4.263217 3.873182 31 32 33 34 35 31 C 0.000000 32 H 6.540426 0.000000 33 H 3.178248 4.167003 0.000000 34 H 4.454983 4.995217 4.973500 0.000000 35 H 2.847067 7.156053 4.840650 3.510246 0.000000 36 H 7.889402 8.763282 8.599356 5.287974 5.220158 37 H 9.196947 8.412331 9.337429 5.700158 6.841043 38 H 11.099475 9.166021 10.966423 7.083942 8.968293 39 H 9.497308 7.428721 9.549964 5.053258 8.104106 40 H 7.176091 6.496388 7.630199 2.797898 5.646972 41 H 3.373200 5.348405 4.263729 3.187858 4.539247 42 H 3.394478 8.085131 4.913437 6.954938 6.080618 43 H 2.138080 8.082285 4.189464 6.579388 4.588607 44 H 2.814836 5.169546 2.701426 3.649624 2.583308 45 H 4.117021 4.605436 3.801079 2.563269 3.028227 46 H 4.265729 7.460499 6.311440 2.700327 3.066392 47 H 4.451313 8.634138 6.903192 3.931026 2.519701 48 H 3.087944 7.944309 5.814555 3.788882 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316317 0.000000 38 H 4.720569 2.459383 0.000000 39 H 6.311446 4.962058 4.307298 0.000000 40 H 4.771068 4.303482 4.961877 2.474229 0.000000 41 H 8.270447 8.886496 10.179665 7.418595 5.511504 42 H 11.134405 12.310669 13.997361 11.655234 9.560300 43 H 9.753733 11.217354 13.195350 11.605866 9.289104 44 H 6.069646 7.158869 9.114918 8.341686 6.142874 45 H 4.863139 5.577105 7.397436 6.711840 4.630318 46 H 5.841327 6.915514 8.494098 6.413632 4.079729 47 H 5.385958 6.979761 8.879256 7.558839 5.173378 48 H 6.722339 8.141317 9.957483 8.124299 5.738707 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996373 4.537068 0.000000 45 H 4.592518 7.217739 6.094574 1.772025 0.000000 46 H 3.522347 6.416588 6.075765 4.788941 4.429038 47 H 4.923396 6.899970 6.008108 4.936653 4.839935 48 H 3.581987 5.158877 4.566502 4.439426 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276079 0.0713035 0.0647563 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 3103.3217165066 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.000006 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.08D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3670 1038. Iteration 1 A^-1*A deviation from unit magnitude is 1.08D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2732 2665. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 4 cycles NFock= 4 Conv=0.12D-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 0.000000067 -0.000000091 -0.000000260 2 9 0.000000290 0.000000414 0.000000166 3 9 0.000000414 0.000000693 0.000000160 4 8 0.000000108 0.000000114 -0.000000061 5 7 0.000000044 0.000000321 0.000000119 6 7 0.000000232 -0.000000139 0.000000621 7 7 0.000000117 0.000000086 0.000000504 8 7 -0.000000098 -0.000000117 -0.000000121 9 7 -0.000000519 -0.000000995 -0.000000458 10 6 -0.000000115 -0.000000309 0.000000731 11 6 0.000000352 0.000000122 0.000000757 12 6 -0.000000068 -0.000000207 0.000000288 13 6 0.000000168 0.000000404 0.000000004 14 6 -0.000000055 0.000000050 -0.000000010 15 6 0.000000096 0.000000483 -0.000000246 16 6 -0.000000103 0.000000001 -0.000000285 17 6 -0.000000303 -0.000000262 -0.000000302 18 6 -0.000000112 -0.000000284 -0.000000370 19 6 -0.000000350 -0.000000941 -0.000000337 20 6 -0.000000200 -0.000000467 -0.000000218 21 6 -0.000000347 -0.000000594 -0.000000409 22 6 -0.000000241 -0.000000834 -0.000000366 23 6 -0.000000497 -0.000000673 -0.000000392 24 6 -0.000000303 -0.000000549 -0.000000349 25 6 -0.000000206 -0.000000448 -0.000000284 26 6 0.000000142 0.000000399 0.000000180 27 6 0.000000308 0.000000442 0.000000043 28 6 0.000000143 0.000000659 0.000000376 29 6 0.000000375 0.000000783 0.000000232 30 6 0.000000373 0.000000663 0.000000247 31 6 0.000000135 0.000000515 0.000000309 32 1 0.000000077 -0.000000161 0.000000635 33 1 0.000000204 0.000000257 0.000000602 34 1 -0.000000057 -0.000000042 0.000000051 35 1 0.000000074 0.000000304 -0.000000097 36 1 -0.000000222 -0.000000412 -0.000000328 37 1 -0.000000339 -0.000000640 -0.000000312 38 1 -0.000000436 -0.000000919 -0.000000359 39 1 -0.000000275 -0.000000546 -0.000000339 40 1 -0.000000183 -0.000000261 -0.000000318 41 1 0.000000167 0.000000392 0.000000116 42 1 0.000000402 0.000000908 0.000000333 43 1 0.000000353 0.000000777 0.000000302 44 1 0.000000116 0.000000161 0.000000265 45 1 0.000000069 -0.000000072 0.000000211 46 1 0.000000059 0.000000254 -0.000000317 47 1 0.000000018 0.000000285 -0.000000430 48 1 0.000000124 0.000000480 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000377 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 0.000000167 RMS 0.000000038 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 20 DE= 1.73D-11 DEPred=-3.84D-12 R=-4.50D+00 Trust test=-4.50D+00 RLast= 3.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00195 0.00227 0.00251 0.00362 0.00398 Eigenvalues --- 0.00782 0.00912 0.01335 0.01533 0.01570 Eigenvalues --- 0.01739 0.01817 0.01874 0.02002 0.02020 Eigenvalues --- 0.02083 0.02091 0.02116 0.02128 0.02131 Eigenvalues --- 0.02134 0.02161 0.02162 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02226 0.02241 0.02290 Eigenvalues --- 0.02419 0.02428 0.02761 0.03025 0.04291 Eigenvalues --- 0.04506 0.04755 0.05131 0.05403 0.05515 Eigenvalues --- 0.05554 0.05906 0.06408 0.06734 0.07071 Eigenvalues --- 0.07526 0.08090 0.08550 0.09725 0.12651 Eigenvalues --- 0.15309 0.15782 0.15907 0.15984 0.15996 Eigenvalues --- 0.15999 0.16001 0.16002 0.16005 0.16011 Eigenvalues --- 0.16019 0.16112 0.16157 0.17155 0.18236 Eigenvalues --- 0.19134 0.20248 0.20638 0.21995 0.22141 Eigenvalues --- 0.22351 0.22742 0.22914 0.23077 0.23661 Eigenvalues --- 0.23888 0.24572 0.24707 0.24901 0.24929 Eigenvalues --- 0.25002 0.25088 0.25507 0.25792 0.26498 Eigenvalues --- 0.27192 0.28286 0.28667 0.29372 0.30156 Eigenvalues --- 0.32043 0.32509 0.33844 0.34330 0.34488 Eigenvalues --- 0.34528 0.34782 0.34888 0.35284 0.35321 Eigenvalues --- 0.35363 0.35392 0.35429 0.35474 0.35496 Eigenvalues --- 0.35669 0.35901 0.35938 0.36252 0.37025 Eigenvalues --- 0.37424 0.38840 0.40828 0.41252 0.41871 Eigenvalues --- 0.42505 0.43302 0.44790 0.44989 0.45633 Eigenvalues --- 0.46064 0.46204 0.46443 0.46995 0.47310 Eigenvalues --- 0.47478 0.48150 0.48711 0.49777 0.51050 Eigenvalues --- 0.51520 0.52202 0.53248 0.54311 0.58501 Eigenvalues --- 0.63547 0.63845 1.25752 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-8.34444634D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.81832 0.30308 -0.12820 0.00115 0.00565 Iteration 1 RMS(Cart)= 0.00000555 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A5 2.26601 0.00000 0.00000 0.00000 0.00000 2.26601 A6 1.78593 0.00000 0.00000 0.00000 0.00000 1.78593 A7 1.78612 0.00000 0.00000 0.00000 0.00000 1.78612 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01251 0.00000 0.00000 0.00000 0.00000 2.01251 A10 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A11 2.14934 0.00000 0.00000 0.00000 0.00000 2.14934 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A19 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A22 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.957005D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976666 7.971529 6.696312 2 9 0 -2.018493 10.810663 2.783615 3 9 0 2.365894 9.377374 -0.103865 4 8 0 1.105026 8.435012 4.443814 5 7 0 1.123711 11.228216 5.091074 6 7 0 2.130132 10.950641 5.964967 7 7 0 2.712757 12.668318 4.597695 8 7 0 -0.485797 7.370571 6.501277 9 7 0 3.756243 4.178938 12.019567 10 6 0 3.052355 11.839153 5.625711 11 6 0 1.495134 12.251167 4.288278 12 6 0 -0.101968 10.449456 5.098643 13 6 0 -0.046144 9.200763 4.159677 14 6 0 -1.344358 8.330842 4.370550 15 6 0 -1.358724 7.096561 3.444798 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189015 7.268231 8.063700 18 6 0 -0.866996 7.020725 7.787238 19 6 0 2.976391 4.663921 11.304651 20 6 0 0.122003 6.424609 8.703228 21 6 0 -0.118825 6.346951 10.086576 22 6 0 0.809950 5.769639 10.941102 23 6 0 2.014328 5.259363 10.425837 24 6 0 2.269955 5.339698 9.046897 25 6 0 1.331994 5.916383 8.200052 26 6 0 0.065307 9.652941 2.700225 27 6 0 1.180453 9.302808 1.930698 28 6 0 1.277721 9.732263 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817100 10.868229 0.761157 31 6 0 -0.911302 10.437783 2.077278 32 1 0 4.000620 11.895626 6.142364 33 1 0 0.856040 12.653550 3.515372 34 1 0 0.961468 8.018488 5.315583 35 1 0 -2.208016 8.957644 4.134828 36 1 0 -2.739577 7.060912 8.969070 37 1 0 -1.032176 6.756573 10.504484 38 1 0 0.615062 5.717866 12.006570 39 1 0 3.199025 4.948113 8.647490 40 1 0 1.528286 5.970804 7.136019 41 1 0 1.965118 8.699846 2.367553 42 1 0 0.413245 10.825845 -1.023925 43 1 0 -1.613734 11.473528 0.343724 44 1 0 -0.931165 11.098351 4.813435 45 1 0 -0.250957 10.125331 6.128966 46 1 0 -0.471257 6.484098 3.617140 47 1 0 -2.246497 6.488030 3.636410 48 1 0 -1.373058 7.401229 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928283 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684952 4.261027 4.812403 0.000000 5 N 5.476851 3.920735 5.652967 2.867278 0.000000 6 N 5.957295 5.229884 6.273873 3.113380 1.361477 7 N 7.670304 5.396896 5.749373 4.530933 2.200541 8 N 2.569751 5.291919 7.469091 2.810144 4.411419 9 N 9.383649 12.752653 13.264028 9.084886 10.228713 10 C 7.242500 5.903287 6.273725 4.095992 2.092546 11 C 6.641606 4.084683 5.320511 3.839194 1.352355 12 C 4.117834 3.027027 5.857115 2.437954 1.452176 13 C 4.066140 2.894043 4.901726 1.411489 2.519252 14 C 2.864037 3.020320 5.906064 2.452693 3.873667 15 C 3.735725 3.829754 5.627424 2.976499 5.093455 16 C 1.754770 4.245267 7.201890 2.962164 4.290077 17 C 1.727649 6.360597 9.586699 5.031467 5.957528 18 C 2.558292 6.381678 8.847309 4.131290 5.379144 19 C 8.222892 11.633545 12.358948 8.049486 9.226643 20 C 4.002802 7.672093 9.556085 4.811513 6.093087 21 C 4.722330 8.767366 10.917985 6.139917 7.094060 22 C 6.099592 9.997830 11.722970 7.028943 8.007330 23 C 6.795235 10.270547 11.311775 6.833460 8.054818 24 C 6.322881 9.356866 10.002424 5.668016 7.185893 25 C 5.004939 8.032281 9.055521 4.528171 6.158303 26 C 5.296174 2.385267 3.637521 2.367376 3.052519 27 C 6.462586 3.637905 2.355903 2.659795 3.701134 28 C 7.629377 4.091430 1.350511 4.048242 4.723904 29 C 7.869708 3.629792 2.359051 4.964238 5.200319 30 C 6.948429 2.353083 3.619719 4.814258 4.758626 31 C 5.628820 1.365220 4.076992 3.698265 3.721429 32 H 8.024208 6.977682 6.930317 4.821346 3.134844 33 H 6.835887 3.492083 5.109977 4.326669 2.141510 34 H 4.173430 4.804921 5.761024 0.976771 3.221658 35 H 2.850342 2.301168 6.250068 3.368214 4.143707 36 H 2.459850 7.269143 10.665364 6.094839 6.879700 37 H 4.445147 8.776120 11.443450 6.642026 7.344960 38 H 6.795465 10.859792 12.771847 8.050977 8.857018 39 H 7.147539 9.796786 9.843713 5.849290 7.509642 40 H 4.948822 7.412644 8.045013 3.674158 5.655604 41 H 6.609828 4.527452 2.593757 2.262908 3.810274 42 H 8.901724 4.517848 2.599503 6.007563 6.169270 43 H 7.380851 2.560525 4.520137 5.782299 5.485538 44 H 4.184055 2.320607 6.165404 3.372842 2.077610 45 H 3.519977 3.845158 6.801142 2.745105 2.045309 46 H 4.239200 4.669889 5.501487 2.640857 5.217573 47 H 3.478062 4.411848 6.603947 3.959210 5.995308 48 H 4.624978 3.491584 4.912606 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474604 0.000000 9 N 9.228130 11.324426 7.657215 0.000000 10 C 1.324781 1.363693 5.766574 10.002788 0.000000 11 C 2.214921 1.323767 5.713289 11.403786 2.093662 12 C 2.446217 3.618975 3.405031 10.104671 3.486950 13 C 3.325255 4.452789 3.004329 10.072475 4.325628 14 C 4.634392 5.943523 2.489829 10.087711 5.763225 15 C 5.777309 6.996471 3.190477 10.402023 6.834192 16 C 4.728609 6.466601 1.305134 8.920264 6.007555 17 C 6.051434 8.074744 2.313566 7.780663 7.369470 18 C 5.267607 7.408314 1.386145 6.882057 6.576531 19 C 8.291636 10.446202 6.510384 1.163823 9.150961 20 C 5.658234 7.908938 2.472418 5.408220 6.882976 21 C 6.575670 8.837724 3.746576 4.842819 7.753708 22 C 7.303943 9.563015 4.894281 3.517679 8.373814 23 C 7.232110 9.452389 5.109794 2.596452 8.210502 24 C 6.403165 8.584879 4.266004 3.520395 7.386446 25 C 5.565643 7.776382 2.881816 4.846070 6.683269 26 C 4.075055 4.438680 4.467766 11.420940 4.718098 27 C 4.460109 4.559329 5.234513 11.604914 4.856973 28 C 5.554748 5.153446 6.584837 12.926469 5.719805 29 C 6.248446 5.617267 7.256418 14.012273 6.396335 30 C 5.981021 5.515363 6.729960 13.871334 6.291205 31 C 4.962608 4.945866 5.400057 12.641529 5.501436 32 H 2.103138 2.154448 6.382231 9.703016 1.081353 33 H 3.244030 2.149195 6.214985 12.351177 3.152867 34 H 3.222576 5.020288 1.979961 8.215615 4.366403 35 H 5.112825 6.180400 3.329403 10.980780 6.180399 36 H 6.918721 8.959903 3.356399 7.733498 8.219253 37 H 6.942450 9.157697 4.086708 5.645231 8.143614 38 H 8.135007 10.373068 5.852484 3.497927 9.172019 39 H 6.660991 8.731487 4.904329 3.503288 7.525895 40 H 5.150957 7.259666 2.533530 5.658942 6.248307 41 H 4.246727 4.613162 4.986144 10.807780 4.653271 42 H 7.197770 6.347052 8.329218 15.016315 7.225605 43 H 6.774092 6.184037 7.484783 14.777450 7.057299 44 H 3.274047 3.973601 4.116249 11.035325 4.132434 45 H 2.525394 4.194660 2.789707 9.279893 3.755306 46 H 5.677105 7.024529 3.017332 9.684333 6.717650 47 H 6.670229 7.982119 3.476551 10.566083 7.789074 48 H 6.132616 7.020260 4.200282 11.371369 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540392 0.000000 13 C 3.420094 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951968 3.944178 2.581004 1.542943 0.000000 16 C 5.491030 2.991030 2.543222 1.510707 2.493606 17 C 7.256474 4.823641 4.854685 3.934710 4.696073 18 C 6.721599 4.423799 4.311097 3.690263 4.370850 19 C 10.439824 9.025699 8.987175 8.955275 9.299906 20 C 7.438148 5.407641 5.327209 4.955405 5.504104 21 C 8.431185 6.458351 6.578576 6.173387 6.797976 22 C 9.313417 7.540995 7.648087 7.373802 7.915708 23 C 9.317967 7.732707 7.684070 7.575042 7.967915 24 C 8.426933 6.879270 6.645078 6.624079 6.901985 25 C 7.447018 5.676595 5.386191 5.259046 5.589743 26 C 3.364089 2.532751 1.531956 2.554425 3.019492 27 C 3.788143 3.604897 2.546233 3.643112 3.688827 28 C 4.460969 4.747571 3.822884 4.791544 4.681579 29 C 4.773776 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660555 31 C 3.737354 3.127908 2.571985 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877944 3.626404 4.925331 5.982499 34 H 4.388134 2.662247 1.936278 2.511471 3.119788 35 H 4.958241 2.754973 2.175641 1.092863 2.158950 36 H 8.171985 5.780952 5.913020 4.970487 5.694348 37 H 8.672893 6.612547 6.870436 6.340420 7.075407 38 H 10.150398 8.403661 8.610546 8.305166 8.893850 39 H 8.674132 7.331824 6.982594 7.097704 7.242714 40 H 6.895918 5.183334 4.665841 4.633539 4.819468 41 H 4.064720 3.846145 2.740037 3.885974 3.844334 42 H 5.605492 6.155726 5.451758 6.197949 6.084154 43 H 5.082253 5.093468 4.710021 5.115112 5.370245 44 H 2.737097 1.090860 2.193513 2.833016 4.250917 45 H 3.310007 1.090330 2.185148 2.740026 4.195873 46 H 6.129943 4.249151 2.802737 2.177245 1.091975 47 H 6.902063 4.736034 3.531895 2.179168 1.093236 48 H 5.943867 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447077 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803055 10.363440 6.816259 27 C 4.904346 7.287423 6.610522 10.612053 7.434481 28 C 6.159263 8.579248 7.963841 11.953503 8.816405 29 C 6.608857 9.034456 8.606761 12.999598 9.610163 30 C 5.899419 8.256468 8.010717 12.808173 9.148998 31 C 4.555460 6.893175 6.654464 11.558377 7.815146 32 H 6.788696 7.963409 7.082651 8.944038 7.178698 33 H 5.779225 7.678627 7.276429 11.357946 8.139556 34 H 2.480293 4.247420 3.232319 7.154158 3.836834 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848801 2.749091 2.735048 4.592175 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045027 2.695143 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979581 42 H 7.672535 10.100164 9.682693 14.019017 10.680506 43 H 6.540030 8.809852 8.705801 13.696055 9.918956 44 H 3.407259 5.178438 5.047242 9.940159 6.171184 45 H 2.569592 3.957560 3.573226 8.187215 4.523412 46 H 2.783835 4.830885 4.223066 8.619580 5.120917 47 H 2.697347 4.495877 4.406377 9.455573 5.593430 48 H 3.447774 5.727786 5.428398 10.284774 6.555265 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094545 9.140382 9.098752 7.984034 6.768639 27 C 8.771748 9.685450 9.445220 8.217880 7.127107 28 C 10.156792 11.072132 10.809363 9.560898 8.492829 29 C 10.913915 11.928802 11.792869 10.599218 9.449975 30 C 10.387155 11.501052 11.527463 10.428234 9.191113 31 C 9.028388 10.164726 10.250550 9.202525 7.934974 32 H 7.957036 8.410468 8.144536 7.376429 6.863453 33 H 9.159928 10.125800 10.186764 9.278435 8.219622 34 H 5.169473 6.060260 5.902202 4.776062 3.588357 35 H 6.826694 8.099189 8.431030 7.567707 6.189264 36 H 2.937159 4.260920 5.288418 5.297551 4.298724 37 H 1.084733 2.134971 3.395439 3.877649 3.406702 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334401 9.133798 8.762150 7.483125 6.493578 42 H 11.991115 12.995556 12.831455 11.617515 10.489456 43 H 11.110343 12.276523 12.386593 11.333673 10.063850 44 H 7.144348 8.305116 8.617932 7.831440 6.591195 45 H 5.473234 6.576794 6.875482 6.145860 4.950795 46 H 6.480480 7.469428 7.350950 6.189197 4.957530 47 H 6.793492 7.950879 8.109289 7.140755 5.827453 48 H 7.863284 8.969294 8.974520 7.858584 6.573459 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387606 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688993 5.693344 6.532138 7.297856 7.295434 33 H 3.208330 3.720740 4.139545 4.148642 3.684083 34 H 3.211641 3.626965 5.015164 5.901845 5.659251 35 H 2.776602 4.056975 5.015384 5.073644 4.119058 36 H 7.340600 8.362500 9.648817 10.072791 9.249941 37 H 8.396421 9.213514 10.584562 11.228033 10.577542 38 H 10.119047 10.709560 12.098317 12.925346 12.451371 39 H 8.205216 8.255501 9.546385 10.677480 10.647595 40 H 5.947665 6.190202 7.534049 8.540788 8.374036 41 H 2.151359 1.081714 2.148735 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.386000 2.168510 1.084096 44 H 2.747330 3.999135 4.938574 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342185 3.676597 4.757595 5.462822 5.243744 47 H 4.029583 4.751465 5.664496 5.986618 5.431059 48 H 2.689186 3.217581 3.954650 4.263217 3.873182 31 32 33 34 35 31 C 0.000000 32 H 6.540428 0.000000 33 H 3.178244 4.167003 0.000000 34 H 4.454983 4.995218 4.973497 0.000000 35 H 2.847067 7.156053 4.840649 3.510245 0.000000 36 H 7.889401 8.763274 8.599354 5.287973 5.220158 37 H 9.196941 8.412311 9.337419 5.700153 6.841040 38 H 11.099471 9.166004 10.966414 7.083938 8.968292 39 H 9.497313 7.428738 9.549973 5.053264 8.104107 40 H 7.176096 6.496406 7.630209 2.797907 5.646974 41 H 3.373200 5.348408 4.263721 3.187858 4.539247 42 H 3.394478 8.085134 4.913430 6.954938 6.080618 43 H 2.138080 8.082287 4.189462 6.579388 4.588607 44 H 2.814836 5.169545 2.701429 3.649625 2.583308 45 H 4.117021 4.605434 3.801081 2.563269 3.028227 46 H 4.265729 7.460500 6.311435 2.700326 3.066392 47 H 4.451313 8.634139 6.903189 3.931025 2.519701 48 H 3.087943 7.944311 5.814550 3.788881 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316320 0.000000 38 H 4.720570 2.459383 0.000000 39 H 6.311445 4.962058 4.307297 0.000000 40 H 4.771066 4.303481 4.961877 2.474229 0.000000 41 H 8.270446 8.886491 10.179661 7.418600 5.511511 42 H 11.134404 12.310664 13.997357 11.655238 9.560305 43 H 9.753732 11.217349 13.195346 11.605870 9.289109 44 H 6.069643 7.158859 9.114912 8.341695 6.142884 45 H 4.863135 5.577095 7.397429 6.711849 4.630329 46 H 5.841330 6.915517 8.494100 6.413629 4.079725 47 H 5.385961 6.979766 8.879260 7.558834 5.173372 48 H 6.722341 8.141318 9.957484 8.124298 5.738705 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217738 6.094574 1.772025 0.000000 46 H 3.522348 6.416588 6.075765 4.788942 4.429038 47 H 4.923396 6.899970 6.008108 4.936653 4.839935 48 H 3.581987 5.158878 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218053777 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000005 0.000002 -0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3508 3424. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3653 729. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 2 cycles NFock= 2 Conv=0.54D-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 0.000000114 -0.000000127 -0.000000267 2 9 0.000000300 0.000000417 0.000000159 3 9 0.000000426 0.000000681 0.000000152 4 8 0.000000116 0.000000121 -0.000000068 5 7 -0.000000132 0.000000342 0.000000057 6 7 0.000000389 -0.000000188 0.000000705 7 7 0.000000016 -0.000000032 0.000000584 8 7 -0.000000069 -0.000000147 -0.000000228 9 7 -0.000000517 -0.000000996 -0.000000458 10 6 0.000000013 -0.000000162 0.000000676 11 6 0.000000415 0.000000189 0.000000694 12 6 -0.000000104 -0.000000213 0.000000229 13 6 0.000000175 0.000000364 0.000000053 14 6 -0.000000064 0.000000023 0.000000025 15 6 0.000000067 0.000000464 -0.000000262 16 6 -0.000000166 0.000000143 -0.000000309 17 6 -0.000000320 -0.000000259 -0.000000328 18 6 -0.000000148 -0.000000280 -0.000000202 19 6 -0.000000305 -0.000000971 -0.000000294 20 6 -0.000000200 -0.000000466 -0.000000275 21 6 -0.000000366 -0.000000593 -0.000000391 22 6 -0.000000317 -0.000000815 -0.000000327 23 6 -0.000000478 -0.000000677 -0.000000423 24 6 -0.000000313 -0.000000516 -0.000000440 25 6 -0.000000156 -0.000000469 -0.000000265 26 6 0.000000120 0.000000441 0.000000178 27 6 0.000000331 0.000000431 0.000000044 28 6 0.000000096 0.000000697 0.000000351 29 6 0.000000356 0.000000788 0.000000256 30 6 0.000000391 0.000000654 0.000000253 31 6 0.000000129 0.000000531 0.000000237 32 1 0.000000057 -0.000000186 0.000000640 33 1 0.000000227 0.000000238 0.000000641 34 1 -0.000000049 -0.000000048 0.000000076 35 1 0.000000100 0.000000272 -0.000000085 36 1 -0.000000215 -0.000000425 -0.000000335 37 1 -0.000000348 -0.000000653 -0.000000300 38 1 -0.000000449 -0.000000926 -0.000000348 39 1 -0.000000266 -0.000000535 -0.000000336 40 1 -0.000000168 -0.000000255 -0.000000318 41 1 0.000000168 0.000000383 0.000000126 42 1 0.000000404 0.000000899 0.000000347 43 1 0.000000363 0.000000766 0.000000311 44 1 0.000000107 0.000000137 0.000000280 45 1 0.000000052 -0.000000064 0.000000215 46 1 0.000000055 0.000000260 -0.000000318 47 1 0.000000037 0.000000297 -0.000000435 48 1 0.000000128 0.000000465 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000996 RMS 0.000000379 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 0.000000385 RMS 0.000000044 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 21 DE= -5.18D-11 DEPred=-1.96D-12 R= 2.65D+01 Trust test= 2.65D+01 RLast= 1.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 0 ITU= 0 Eigenvalues --- 0.00204 0.00227 0.00251 0.00307 0.00506 Eigenvalues --- 0.00788 0.00911 0.01313 0.01525 0.01572 Eigenvalues --- 0.01740 0.01823 0.01893 0.02002 0.02020 Eigenvalues --- 0.02083 0.02093 0.02115 0.02128 0.02132 Eigenvalues --- 0.02136 0.02161 0.02162 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02244 0.02294 Eigenvalues --- 0.02418 0.02429 0.02778 0.03024 0.04275 Eigenvalues --- 0.04518 0.04789 0.05137 0.05327 0.05515 Eigenvalues --- 0.05554 0.05884 0.06409 0.06748 0.07017 Eigenvalues --- 0.07534 0.08089 0.08461 0.09712 0.12592 Eigenvalues --- 0.15166 0.15742 0.15906 0.15939 0.15995 Eigenvalues --- 0.15998 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16012 0.16067 0.16173 0.17184 0.18211 Eigenvalues --- 0.19161 0.19898 0.20658 0.21969 0.22120 Eigenvalues --- 0.22302 0.22692 0.22914 0.23074 0.23669 Eigenvalues --- 0.23885 0.24571 0.24711 0.24904 0.24989 Eigenvalues --- 0.25006 0.25142 0.25579 0.25824 0.26531 Eigenvalues --- 0.27284 0.28355 0.28584 0.29463 0.30218 Eigenvalues --- 0.32078 0.32233 0.33911 0.34340 0.34465 Eigenvalues --- 0.34502 0.34795 0.34890 0.35260 0.35336 Eigenvalues --- 0.35368 0.35391 0.35427 0.35487 0.35498 Eigenvalues --- 0.35682 0.35901 0.35923 0.36289 0.37010 Eigenvalues --- 0.37207 0.38604 0.40670 0.41199 0.41839 Eigenvalues --- 0.42531 0.43317 0.44780 0.44850 0.45684 Eigenvalues --- 0.45895 0.46243 0.46284 0.46949 0.47114 Eigenvalues --- 0.47460 0.48194 0.48784 0.49691 0.51344 Eigenvalues --- 0.51549 0.52254 0.53377 0.55015 0.58191 Eigenvalues --- 0.63517 0.63719 1.25678 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-8.09361917D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.70520 0.31585 -0.01874 -0.03624 0.03392 Iteration 1 RMS(Cart)= 0.00000212 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-9.432495D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976666 7.971528 6.696312 2 9 0 -2.018492 10.810664 2.783616 3 9 0 2.365894 9.377373 -0.103866 4 8 0 1.105026 8.435013 4.443815 5 7 0 1.123711 11.228218 5.091073 6 7 0 2.130133 10.950644 5.964967 7 7 0 2.712758 12.668317 4.597690 8 7 0 -0.485797 7.370571 6.501278 9 7 0 3.756243 4.178936 12.019567 10 6 0 3.052356 11.839155 5.625708 11 6 0 1.495134 12.251167 4.288275 12 6 0 -0.101968 10.449456 5.098644 13 6 0 -0.046144 9.200764 4.159678 14 6 0 -1.344358 8.330843 4.370551 15 6 0 -1.358724 7.096562 3.444799 16 6 0 -1.465619 7.883750 5.808479 17 6 0 -2.189016 7.268231 8.063700 18 6 0 -0.866996 7.020725 7.787238 19 6 0 2.976390 4.663919 11.304651 20 6 0 0.122003 6.424609 8.703229 21 6 0 -0.118827 6.346948 10.086576 22 6 0 0.809948 5.769636 10.941102 23 6 0 2.014327 5.259362 10.425837 24 6 0 2.269956 5.339701 9.046898 25 6 0 1.331995 5.916385 8.200053 26 6 0 0.065307 9.652941 2.700225 27 6 0 1.180453 9.302808 1.930698 28 6 0 1.277720 9.732262 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817100 10.868229 0.761157 31 6 0 -0.911302 10.437784 2.077278 32 1 0 4.000620 11.895628 6.142361 33 1 0 0.856041 12.653548 3.515368 34 1 0 0.961468 8.018489 5.315583 35 1 0 -2.208015 8.957645 4.134828 36 1 0 -2.739578 7.060911 8.969070 37 1 0 -1.032179 6.756567 10.504484 38 1 0 0.615059 5.717859 12.006570 39 1 0 3.199027 4.948117 8.647490 40 1 0 1.528288 5.970809 7.136020 41 1 0 1.965118 8.699845 2.367554 42 1 0 0.413245 10.825844 -1.023925 43 1 0 -1.613734 11.473528 0.343724 44 1 0 -0.931165 11.098351 4.813437 45 1 0 -0.250954 10.125331 6.128967 46 1 0 -0.471257 6.484099 3.617141 47 1 0 -2.246496 6.488030 3.636411 48 1 0 -1.373058 7.401230 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928283 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684952 4.261027 4.812403 0.000000 5 N 5.476853 3.920734 5.652967 2.867279 0.000000 6 N 5.957297 5.229883 6.273874 3.113382 1.361477 7 N 7.670306 5.396894 5.749370 4.530932 2.200541 8 N 2.569751 5.291919 7.469091 2.810144 4.411420 9 N 9.383649 12.752654 13.264028 9.084886 10.228715 10 C 7.242502 5.903286 6.273724 4.095992 2.092546 11 C 6.641607 4.084681 5.320509 3.839194 1.352355 12 C 4.117834 3.027027 5.857116 2.437954 1.452177 13 C 4.066140 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020320 5.906064 2.452693 3.873667 15 C 3.735725 3.829754 5.627423 2.976499 5.093455 16 C 1.754770 4.245267 7.201890 2.962164 4.290078 17 C 1.727649 6.360597 9.586699 5.031467 5.957530 18 C 2.558292 6.381678 8.847309 4.131291 5.379146 19 C 8.222892 11.633545 12.358949 8.049486 9.226645 20 C 4.002802 7.672093 9.556085 4.811514 6.093090 21 C 4.722330 8.767367 10.917986 6.139918 7.094064 22 C 6.099592 9.997831 11.722971 7.028944 8.007334 23 C 6.795235 10.270547 11.311775 6.833460 8.054821 24 C 6.322881 9.356866 10.002424 5.668015 7.185893 25 C 5.004939 8.032280 9.055520 4.528170 6.158303 26 C 5.296174 2.385267 3.637521 2.367377 3.052519 27 C 6.462586 3.637905 2.355903 2.659796 3.701134 28 C 7.629376 4.091429 1.350511 4.048243 4.723904 29 C 7.869708 3.629792 2.359051 4.964238 5.200318 30 C 6.948429 2.353083 3.619719 4.814258 4.758625 31 C 5.628820 1.365220 4.076992 3.698265 3.721428 32 H 8.024210 6.977681 6.930316 4.821347 3.134844 33 H 6.835888 3.492080 5.109974 4.326667 2.141509 34 H 4.173430 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301168 6.250067 3.368214 4.143707 36 H 2.459850 7.269144 10.665364 6.094840 6.879702 37 H 4.445148 8.776122 11.443452 6.642028 7.344966 38 H 6.795466 10.859794 12.771848 8.050979 8.857024 39 H 7.147538 9.796785 9.843711 5.849288 7.509641 40 H 4.948822 7.412642 8.045011 3.674155 5.655602 41 H 6.609828 4.527452 2.593757 2.262908 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169269 43 H 7.380851 2.560525 4.520137 5.782299 5.485536 44 H 4.184054 2.320607 6.165405 3.372842 2.077610 45 H 3.519979 3.845159 6.801142 2.745105 2.045309 46 H 4.239200 4.669889 5.501486 2.640856 5.217572 47 H 3.478061 4.411849 6.603946 3.959210 5.995308 48 H 4.624977 3.491584 4.912605 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466278 6.474605 0.000000 9 N 9.228134 11.324430 7.657216 0.000000 10 C 1.324781 1.363693 5.766575 10.002792 0.000000 11 C 2.214922 1.323767 5.713290 11.403789 2.093662 12 C 2.446217 3.618975 3.405031 10.104672 3.486950 13 C 3.325256 4.452788 3.004329 10.072475 4.325628 14 C 4.634393 5.943523 2.489829 10.087711 5.763225 15 C 5.777310 6.996469 3.190477 10.402022 6.834192 16 C 4.728610 6.466601 1.305134 8.920264 6.007556 17 C 6.051437 8.074747 2.313566 7.780664 7.369473 18 C 5.267610 7.408316 1.386145 6.882057 6.576534 19 C 8.291640 10.446206 6.510384 1.163823 9.150966 20 C 5.658238 7.908941 2.472418 5.408220 6.882980 21 C 6.575675 8.837729 3.746576 4.842819 7.753714 22 C 7.303948 9.563021 4.894281 3.517679 8.373821 23 C 7.232113 9.452392 5.109793 2.596452 8.210506 24 C 6.403166 8.584879 4.266004 3.520395 7.386447 25 C 5.565644 7.776382 2.881815 4.846070 6.683270 26 C 4.075055 4.438678 4.467766 11.420940 4.718097 27 C 4.460110 4.559326 5.234513 11.604914 4.856972 28 C 5.554749 5.153443 6.584837 12.926469 5.719804 29 C 6.248446 5.617264 7.256418 14.012273 6.396334 30 C 5.981020 5.515360 6.729960 13.871334 6.291204 31 C 4.962607 4.945863 5.400057 12.641529 5.501434 32 H 2.103138 2.154448 6.382233 9.703021 1.081353 33 H 3.244030 2.149195 6.214984 12.351179 3.152867 34 H 3.222578 5.020288 1.979961 8.215615 4.366404 35 H 5.112825 6.180400 3.329403 10.980781 6.180399 36 H 6.918724 8.959907 3.356399 7.733499 8.219257 37 H 6.942457 9.157704 4.086709 5.645232 8.143622 38 H 8.135014 10.373076 5.852485 3.497927 9.172027 39 H 6.660990 8.731485 4.904329 3.503288 7.525894 40 H 5.150954 7.259662 2.533529 5.658942 6.248304 41 H 4.246729 4.613160 4.986144 10.807780 4.653270 42 H 7.197770 6.347049 8.329218 15.016315 7.225603 43 H 6.774091 6.184034 7.484782 14.777450 7.057297 44 H 3.274047 3.973602 4.116248 11.035325 4.132435 45 H 2.525393 4.194661 2.789707 9.279893 3.755306 46 H 5.677106 7.024527 3.017332 9.684332 6.717649 47 H 6.670230 7.982118 3.476551 10.566082 7.789074 48 H 6.132616 7.020258 4.200282 11.371369 7.050616 11 12 13 14 15 11 C 0.000000 12 C 2.540392 0.000000 13 C 3.420093 1.563332 0.000000 14 C 4.841324 2.561674 1.576892 0.000000 15 C 5.951967 3.944178 2.581004 1.542943 0.000000 16 C 5.491030 2.991030 2.543222 1.510706 2.493606 17 C 7.256476 4.823642 4.854685 3.934710 4.696073 18 C 6.721601 4.423800 4.311097 3.690263 4.370849 19 C 10.439826 9.025700 8.987175 8.955275 9.299905 20 C 7.438150 5.407642 5.327210 4.955405 5.504103 21 C 8.431190 6.458353 6.578577 6.173388 6.797975 22 C 9.313422 7.540997 7.648088 7.373803 7.915708 23 C 9.317970 7.732708 7.684071 7.575042 7.967915 24 C 8.426933 6.879269 6.645077 6.624079 6.901984 25 C 7.447018 5.676594 5.386190 5.259045 5.589743 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788141 3.604897 2.546233 3.643112 3.688827 28 C 4.460967 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121214 30 C 4.438412 4.415945 3.863257 4.443428 4.660554 31 C 3.737352 3.127908 2.571985 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664518 7.683127 33 H 1.080619 2.877945 3.626402 4.925330 5.982496 34 H 4.388135 2.662247 1.936278 2.511471 3.119787 35 H 4.958241 2.754973 2.175641 1.092863 2.158950 36 H 8.171987 5.780953 5.913020 4.970487 5.694347 37 H 8.672899 6.612551 6.870438 6.340421 7.075406 38 H 10.150404 8.403664 8.610547 8.305166 8.893849 39 H 8.674131 7.331822 6.982593 7.097704 7.242714 40 H 6.895915 5.183330 4.665839 4.633538 4.819468 41 H 4.064719 3.846146 2.740037 3.885974 3.844334 42 H 5.605489 6.155726 5.451758 6.197949 6.084153 43 H 5.082250 5.093469 4.710021 5.115112 5.370245 44 H 2.737098 1.090860 2.193513 2.833015 4.250916 45 H 3.310007 1.090330 2.185148 2.740027 4.195873 46 H 6.129942 4.249151 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447077 0.000000 18 C 2.240235 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560042 4.956646 3.775321 2.460321 2.430810 25 C 4.173343 3.774069 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803056 10.363441 6.816260 27 C 4.904346 7.287423 6.610523 10.612053 7.434481 28 C 6.159262 8.579249 7.963842 11.953503 8.816405 29 C 6.608857 9.034456 8.606761 12.999598 9.610163 30 C 5.899419 8.256468 8.010717 12.808173 9.148998 31 C 4.555460 6.893175 6.654464 11.558377 7.815146 32 H 6.788698 7.963413 7.082654 8.944043 7.178702 33 H 5.779225 7.678628 7.276430 11.357948 8.139557 34 H 2.480293 4.247420 3.232320 7.154158 3.836834 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848801 2.749090 2.735048 4.592175 2.164914 38 H 6.887426 5.080621 4.657972 2.679434 3.413893 39 H 6.199746 5.895316 4.644166 2.681574 3.413387 40 H 3.792781 4.045027 2.695143 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979581 42 H 7.672535 10.100164 9.682693 14.019017 10.680506 43 H 6.540030 8.809852 8.705801 13.696056 9.918956 44 H 3.407258 5.178438 5.047241 9.940159 6.171183 45 H 2.569593 3.957562 3.573227 8.187214 4.523413 46 H 2.783835 4.830884 4.223066 8.619579 5.120916 47 H 2.697347 4.495876 4.406376 9.455572 5.593429 48 H 3.447774 5.727785 5.428397 10.284774 6.555265 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094547 9.140383 9.098753 7.984033 6.768638 27 C 8.771749 9.685451 9.445220 8.217879 7.127106 28 C 10.156793 11.072133 10.809364 9.560897 8.492828 29 C 10.913917 11.928803 11.792870 10.599218 9.449974 30 C 10.387156 11.501053 11.527463 10.428233 9.191112 31 C 9.028389 10.164727 10.250551 9.202524 7.934973 32 H 7.957043 8.410475 8.144542 7.376430 6.863454 33 H 9.159932 10.125804 10.186766 9.278435 8.219621 34 H 5.169474 6.060261 5.902202 4.776061 3.588355 35 H 6.826694 8.099190 8.431030 7.567706 6.189264 36 H 2.937158 4.260920 5.288418 5.297551 4.298724 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334403 9.133799 8.762150 7.483124 6.493577 42 H 11.991116 12.995557 12.831456 11.617514 10.489455 43 H 11.110344 12.276524 12.386593 11.333672 10.063849 44 H 7.144349 8.305117 8.617932 7.831438 6.591193 45 H 5.473236 6.576796 6.875482 6.145858 4.950793 46 H 6.480479 7.469428 7.350949 6.189197 4.957529 47 H 6.793491 7.950878 8.109288 7.140754 5.827453 48 H 7.863284 8.969294 8.974519 7.858584 6.573459 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688992 5.693344 6.532137 7.297854 7.295432 33 H 3.208327 3.720737 4.139541 4.148639 3.684079 34 H 3.211641 3.626965 5.015164 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119058 36 H 7.340600 8.362501 9.648817 10.072791 9.249942 37 H 8.396423 9.213516 10.584564 11.228035 10.577544 38 H 10.119049 10.709562 12.098319 12.925348 12.451373 39 H 8.205214 8.255499 9.546384 10.677479 10.647594 40 H 5.947662 6.190200 7.534047 8.540786 8.374034 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.386000 2.168510 1.084096 44 H 2.747331 3.999136 4.938576 4.996441 4.060411 45 H 3.475550 4.511201 5.737411 6.158950 5.448468 46 H 3.342185 3.676596 4.757594 5.462821 5.243744 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540427 0.000000 33 H 3.178241 4.167003 0.000000 34 H 4.454983 4.995219 4.973497 0.000000 35 H 2.847067 7.156053 4.840648 3.510245 0.000000 36 H 7.889401 8.763278 8.599356 5.287973 5.220158 37 H 9.196943 8.412320 9.337425 5.700154 6.841041 38 H 11.099473 9.166014 10.966420 7.083939 8.968293 39 H 9.497312 7.428737 9.549970 5.053262 8.104107 40 H 7.176094 6.496404 7.630206 2.797904 5.646973 41 H 3.373200 5.348408 4.263719 3.187858 4.539247 42 H 3.394478 8.085132 4.913426 6.954938 6.080618 43 H 2.138080 8.082285 4.189458 6.579388 4.588607 44 H 2.814837 5.169545 2.701431 3.649625 2.583308 45 H 4.117022 4.605434 3.801081 2.563269 3.028229 46 H 4.265728 7.460500 6.311433 2.700326 3.066392 47 H 4.451313 8.634139 6.903188 3.931025 2.519702 48 H 3.087943 7.944310 5.814547 3.788881 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316319 0.000000 38 H 4.720570 2.459383 0.000000 39 H 6.311445 4.962058 4.307298 0.000000 40 H 4.771066 4.303482 4.961877 2.474229 0.000000 41 H 8.270447 8.886493 10.179663 7.418598 5.511509 42 H 11.134405 12.310665 13.997359 11.655237 9.560303 43 H 9.753733 11.217351 13.195348 11.605869 9.289107 44 H 6.069643 7.158862 9.114914 8.341692 6.142881 45 H 4.863137 5.577099 7.397432 6.711846 4.630325 46 H 5.841330 6.915516 8.494099 6.413629 4.079725 47 H 5.385961 6.979764 8.879258 7.558834 5.173372 48 H 6.722340 8.141318 9.957483 8.124298 5.738705 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485937 5.996373 4.537068 0.000000 45 H 4.592518 7.217739 6.094575 1.772025 0.000000 46 H 3.522346 6.416587 6.075765 4.788941 4.429038 47 H 4.923395 6.899970 6.008108 4.936653 4.839936 48 H 3.581986 5.158877 4.566501 4.439425 4.755597 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3217860630 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 3664 3450. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2622 2530. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 2 cycles NFock= 2 Conv=0.97D-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 0.000000047 -0.000000099 -0.000000243 2 9 0.000000249 0.000000427 0.000000184 3 9 0.000000386 0.000000703 0.000000188 4 8 0.000000104 0.000000128 -0.000000046 5 7 -0.000000161 0.000000200 0.000000266 6 7 0.000000348 -0.000000240 0.000000519 7 7 0.000000057 0.000000048 0.000000811 8 7 -0.000000031 -0.000000139 -0.000000254 9 7 -0.000000533 -0.000000973 -0.000000470 10 6 0.000000061 -0.000000085 0.000000591 11 6 0.000000398 0.000000130 0.000000563 12 6 -0.000000011 -0.000000086 0.000000214 13 6 0.000000149 0.000000275 0.000000097 14 6 -0.000000007 0.000000114 -0.000000036 15 6 0.000000049 0.000000394 -0.000000278 16 6 -0.000000170 0.000000057 -0.000000249 17 6 -0.000000298 -0.000000249 -0.000000314 18 6 -0.000000186 -0.000000296 -0.000000236 19 6 -0.000000251 -0.000001012 -0.000000250 20 6 -0.000000243 -0.000000450 -0.000000245 21 6 -0.000000344 -0.000000586 -0.000000342 22 6 -0.000000404 -0.000000730 -0.000000324 23 6 -0.000000455 -0.000000693 -0.000000387 24 6 -0.000000289 -0.000000572 -0.000000467 25 6 -0.000000179 -0.000000465 -0.000000340 26 6 0.000000152 0.000000401 0.000000158 27 6 0.000000285 0.000000443 0.000000092 28 6 0.000000183 0.000000675 0.000000303 29 6 0.000000357 0.000000776 0.000000254 30 6 0.000000352 0.000000677 0.000000247 31 6 0.000000177 0.000000523 0.000000220 32 1 0.000000038 -0.000000202 0.000000658 33 1 0.000000205 0.000000263 0.000000606 34 1 -0.000000052 -0.000000015 0.000000025 35 1 0.000000102 0.000000264 -0.000000081 36 1 -0.000000202 -0.000000401 -0.000000360 37 1 -0.000000302 -0.000000643 -0.000000315 38 1 -0.000000424 -0.000000901 -0.000000352 39 1 -0.000000260 -0.000000565 -0.000000346 40 1 -0.000000176 -0.000000289 -0.000000309 41 1 0.000000164 0.000000390 0.000000124 42 1 0.000000412 0.000000902 0.000000340 43 1 0.000000360 0.000000769 0.000000314 44 1 0.000000101 0.000000141 0.000000282 45 1 0.000000016 -0.000000076 0.000000206 46 1 0.000000041 0.000000273 -0.000000323 47 1 0.000000053 0.000000325 -0.000000434 48 1 0.000000131 0.000000465 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001012 RMS 0.000000373 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 0.000000269 RMS 0.000000060 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 22 Trust test= 0.00D+00 RLast= 9.30D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 -1 ITU= 0 0 Eigenvalues --- 0.00021 0.00228 0.00266 0.00297 0.00785 Eigenvalues --- 0.00852 0.01005 0.01532 0.01568 0.01699 Eigenvalues --- 0.01744 0.01856 0.01894 0.02013 0.02020 Eigenvalues --- 0.02084 0.02095 0.02119 0.02129 0.02135 Eigenvalues --- 0.02150 0.02162 0.02164 0.02188 0.02194 Eigenvalues --- 0.02216 0.02217 0.02229 0.02244 0.02417 Eigenvalues --- 0.02422 0.02766 0.02975 0.03136 0.04258 Eigenvalues --- 0.04522 0.05132 0.05305 0.05417 0.05529 Eigenvalues --- 0.05556 0.06117 0.06415 0.06761 0.07257 Eigenvalues --- 0.08006 0.08096 0.08511 0.09710 0.12557 Eigenvalues --- 0.15133 0.15777 0.15895 0.15965 0.15992 Eigenvalues --- 0.15996 0.16001 0.16002 0.16007 0.16012 Eigenvalues --- 0.16017 0.16093 0.16187 0.17180 0.18562 Eigenvalues --- 0.19206 0.20336 0.21070 0.21992 0.22311 Eigenvalues --- 0.22329 0.22882 0.23136 0.23662 0.23862 Eigenvalues --- 0.24319 0.24597 0.24863 0.24993 0.25010 Eigenvalues --- 0.25061 0.25421 0.25711 0.25914 0.26834 Eigenvalues --- 0.27480 0.28286 0.28546 0.29365 0.30159 Eigenvalues --- 0.32104 0.32612 0.33926 0.34366 0.34469 Eigenvalues --- 0.34513 0.34794 0.34929 0.35265 0.35319 Eigenvalues --- 0.35381 0.35384 0.35439 0.35495 0.35515 Eigenvalues --- 0.35671 0.35924 0.36022 0.36434 0.37133 Eigenvalues --- 0.37170 0.38575 0.40865 0.41319 0.41929 Eigenvalues --- 0.42551 0.43326 0.44779 0.44993 0.45774 Eigenvalues --- 0.45961 0.46296 0.46715 0.46991 0.47210 Eigenvalues --- 0.47484 0.48454 0.48745 0.49765 0.51575 Eigenvalues --- 0.51664 0.52467 0.53374 0.56372 0.58507 Eigenvalues --- 0.63450 0.63919 1.25828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-2.12175896D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.29661 0.90199 -0.19061 0.04039 -0.04839 Iteration 1 RMS(Cart)= 0.00000377 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 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-3.13883 D108 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00314 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.608445D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976666 7.971528 6.696311 2 9 0 -2.018493 10.810664 2.783617 3 9 0 2.365894 9.377375 -0.103866 4 8 0 1.105027 8.435013 4.443814 5 7 0 1.123711 11.228218 5.091074 6 7 0 2.130132 10.950644 5.964968 7 7 0 2.712756 12.668318 4.597691 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756242 4.178936 12.019568 10 6 0 3.052354 11.839156 5.625710 11 6 0 1.495133 12.251167 4.288276 12 6 0 -0.101968 10.449455 5.098644 13 6 0 -0.046144 9.200763 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358722 7.096561 3.444798 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189016 7.268230 8.063699 18 6 0 -0.866996 7.020724 7.787238 19 6 0 2.976390 4.663920 11.304652 20 6 0 0.122003 6.424609 8.703228 21 6 0 -0.118824 6.346954 10.086577 22 6 0 0.809951 5.769642 10.941103 23 6 0 2.014327 5.259362 10.425837 24 6 0 2.269953 5.339694 9.046897 25 6 0 1.331992 5.916378 8.200052 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180453 9.302809 1.930698 28 6 0 1.277720 9.732264 0.612942 29 6 0 0.299860 10.510678 0.006813 30 6 0 -0.817100 10.868230 0.761158 31 6 0 -0.911302 10.437784 2.077279 32 1 0 4.000618 11.895630 6.142363 33 1 0 0.856040 12.653547 3.515368 34 1 0 0.961469 8.018488 5.315583 35 1 0 -2.208015 8.957643 4.134827 36 1 0 -2.739578 7.060910 8.969069 37 1 0 -1.032173 6.756579 10.504484 38 1 0 0.615064 5.717871 12.006571 39 1 0 3.199022 4.948105 8.647489 40 1 0 1.528283 5.970797 7.136018 41 1 0 1.965119 8.699846 2.367553 42 1 0 0.413244 10.825847 -1.023925 43 1 0 -1.613735 11.473530 0.343725 44 1 0 -0.931166 11.098349 4.813438 45 1 0 -0.250954 10.125329 6.128967 46 1 0 -0.471255 6.484098 3.617141 47 1 0 -2.246494 6.488029 3.636410 48 1 0 -1.373056 7.401229 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928282 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684952 4.261027 4.812403 0.000000 5 N 5.476851 3.920734 5.652967 2.867279 0.000000 6 N 5.957296 5.229883 6.273875 3.113383 1.361477 7 N 7.670304 5.396894 5.749370 4.530932 2.200541 8 N 2.569751 5.291919 7.469091 2.810145 4.411420 9 N 9.383649 12.752654 13.264030 9.084887 10.228715 10 C 7.242501 5.903286 6.273726 4.095993 2.092546 11 C 6.641606 4.084681 5.320508 3.839193 1.352355 12 C 4.117833 3.027027 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020320 5.906064 2.452693 3.873667 15 C 3.735725 3.829755 5.627423 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290078 17 C 1.727649 6.360596 9.586700 5.031467 5.957529 18 C 2.558292 6.381678 8.847310 4.131291 5.379146 19 C 8.222892 11.633545 12.358950 8.049487 9.226645 20 C 4.002802 7.672093 9.556086 4.811514 6.093089 21 C 4.722330 8.767364 10.917985 6.139916 7.094059 22 C 6.099592 9.997829 11.722970 7.028942 8.007330 23 C 6.795235 10.270546 11.311776 6.833461 8.054820 24 C 6.322880 9.356867 10.002427 5.668018 7.185898 25 C 5.004938 8.032282 9.055524 4.528174 6.158308 26 C 5.296174 2.385267 3.637521 2.367377 3.052519 27 C 6.462586 3.637905 2.355903 2.659796 3.701134 28 C 7.629376 4.091429 1.350511 4.048243 4.723904 29 C 7.869707 3.629792 2.359051 4.964238 5.200318 30 C 6.948428 2.353082 3.619719 4.814258 4.758625 31 C 5.628819 1.365220 4.076992 3.698265 3.721428 32 H 8.024209 6.977681 6.930318 4.821347 3.134844 33 H 6.835886 3.492079 5.109972 4.326666 2.141509 34 H 4.173430 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301168 6.250067 3.368214 4.143708 36 H 2.459850 7.269143 10.665364 6.094840 6.879702 37 H 4.445148 8.776117 11.443449 6.642024 7.344957 38 H 6.795466 10.859791 12.771847 8.050976 8.857017 39 H 7.147538 9.796788 9.843717 5.849293 7.509648 40 H 4.948821 7.412646 8.045017 3.674162 5.655612 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169269 43 H 7.380850 2.560525 4.520137 5.782299 5.485536 44 H 4.184052 2.320607 6.165406 3.372842 2.077611 45 H 3.519978 3.845159 6.801142 2.745104 2.045309 46 H 4.239201 4.669890 5.501487 2.640856 5.217572 47 H 3.478062 4.411849 6.603946 3.959210 5.995308 48 H 4.624978 3.491585 4.912605 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466278 6.474605 0.000000 9 N 9.228134 11.324430 7.657216 0.000000 10 C 1.324781 1.363693 5.766576 10.002792 0.000000 11 C 2.214922 1.323767 5.713290 11.403789 2.093662 12 C 2.446217 3.618975 3.405031 10.104671 3.486950 13 C 3.325257 4.452788 3.004329 10.072476 4.325628 14 C 4.634394 5.943523 2.489829 10.087711 5.763226 15 C 5.777310 6.996469 3.190477 10.402022 6.834192 16 C 4.728610 6.466601 1.305134 8.920264 6.007556 17 C 6.051436 8.074746 2.313566 7.780664 7.369472 18 C 5.267609 7.408316 1.386145 6.882057 6.576533 19 C 8.291640 10.446206 6.510384 1.163823 9.150966 20 C 5.658237 7.908941 2.472418 5.408220 6.882979 21 C 6.575669 8.837723 3.746576 4.842819 7.753708 22 C 7.303943 9.563016 4.894281 3.517679 8.373815 23 C 7.232113 9.452392 5.109793 2.596452 8.210506 24 C 6.403172 8.584885 4.266005 3.520396 7.386453 25 C 5.565650 7.776388 2.881816 4.846070 6.683276 26 C 4.075056 4.438678 4.467766 11.420941 4.718098 27 C 4.460111 4.559327 5.234514 11.604915 4.856973 28 C 5.554750 5.153443 6.584838 12.926471 5.719805 29 C 6.248446 5.617263 7.256418 14.012274 6.396334 30 C 5.981021 5.515360 6.729960 13.871334 6.291204 31 C 4.962607 4.945863 5.400057 12.641529 5.501435 32 H 2.103138 2.154448 6.382234 9.703022 1.081353 33 H 3.244030 2.149195 6.214984 12.351179 3.152867 34 H 3.222579 5.020288 1.979961 8.215615 4.366404 35 H 5.112826 6.180400 3.329403 10.980781 6.180399 36 H 6.918723 8.959906 3.356399 7.733498 8.219256 37 H 6.942446 9.157694 4.086708 5.645232 8.143611 38 H 8.135006 10.373067 5.852484 3.497927 9.172018 39 H 6.661000 8.731495 4.904330 3.503288 7.525905 40 H 5.150967 7.259674 2.533531 5.658942 6.248317 41 H 4.246730 4.613161 4.986145 10.807782 4.653272 42 H 7.197771 6.347049 8.329218 15.016317 7.225603 43 H 6.774091 6.184034 7.484782 14.777451 7.057297 44 H 3.274047 3.973603 4.116247 11.035324 4.132435 45 H 2.525393 4.194660 2.789707 9.279891 3.755305 46 H 5.677107 7.024527 3.017331 9.684332 6.717650 47 H 6.670231 7.982118 3.476550 10.566082 7.789074 48 H 6.132617 7.020258 4.200282 11.371369 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841324 2.561674 1.576892 0.000000 15 C 5.951967 3.944178 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493606 17 C 7.256475 4.823640 4.854685 3.934710 4.696073 18 C 6.721600 4.423799 4.311097 3.690262 4.370849 19 C 10.439826 9.025699 8.987176 8.955275 9.299905 20 C 7.438150 5.407641 5.327210 4.955405 5.504103 21 C 8.431185 6.458349 6.578575 6.173387 6.797976 22 C 9.313417 7.540993 7.648086 7.373802 7.915708 23 C 9.317969 7.732707 7.684071 7.575042 7.967915 24 C 8.426938 6.879271 6.645079 6.624080 6.901983 25 C 7.447023 5.676597 5.386193 5.259046 5.589741 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788141 3.604898 2.546233 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773773 5.108029 4.368281 5.147556 5.121214 30 C 4.438412 4.415946 3.863257 4.443428 4.660555 31 C 3.737351 3.127908 2.571985 3.144175 3.637866 32 H 3.137117 4.473476 5.250679 6.664518 7.683128 33 H 1.080619 2.877945 3.626402 4.925329 5.982495 34 H 4.388134 2.662247 1.936278 2.511471 3.119787 35 H 4.958241 2.754974 2.175641 1.092863 2.158950 36 H 8.171987 5.780952 5.913020 4.970487 5.694348 37 H 8.672890 6.612543 6.870434 6.340419 7.075407 38 H 10.150397 8.403659 8.610545 8.305165 8.893850 39 H 8.674139 7.331827 6.982597 7.097705 7.242712 40 H 6.895924 5.183338 4.665845 4.633540 4.819465 41 H 4.064719 3.846146 2.740037 3.885974 3.844333 42 H 5.605488 6.155726 5.451758 6.197949 6.084154 43 H 5.082249 5.093469 4.710021 5.115112 5.370246 44 H 2.737100 1.090860 2.193513 2.833015 4.250916 45 H 3.310008 1.090330 2.185148 2.740027 4.195873 46 H 6.129941 4.249150 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240235 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037512 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811774 24 C 5.560043 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803056 10.363441 6.816260 27 C 4.904346 7.287423 6.610523 10.612055 7.434482 28 C 6.159263 8.579249 7.963842 11.953505 8.816405 29 C 6.608857 9.034455 8.606761 12.999599 9.610163 30 C 5.899419 8.256468 8.010717 12.808174 9.148998 31 C 4.555459 6.893174 6.654464 11.558377 7.815146 32 H 6.788698 7.963412 7.082654 8.944043 7.178702 33 H 5.779224 7.678627 7.276429 11.357948 8.139557 34 H 2.480293 4.247421 3.232320 7.154159 3.836834 35 H 2.122618 4.276741 4.346273 9.834659 5.719750 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080622 4.657972 2.679434 3.413893 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045026 2.695142 4.602440 2.154000 41 H 4.927062 7.193917 6.341396 9.858150 6.979582 42 H 7.672535 10.100163 9.682694 14.019018 10.680507 43 H 6.540030 8.809852 8.705801 13.696056 9.918956 44 H 3.407257 5.178435 5.047239 9.940158 6.171182 45 H 2.569593 3.957560 3.573225 8.187213 4.523411 46 H 2.783836 4.830885 4.223066 8.619579 5.120916 47 H 2.697347 4.495877 4.406377 9.455572 5.593429 48 H 3.447774 5.727786 5.428398 10.284774 6.555265 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094545 9.140382 9.098753 7.984035 6.768641 27 C 8.771748 9.685450 9.445221 8.217882 7.127109 28 C 10.156792 11.072132 10.809365 9.560900 8.492831 29 C 10.913915 11.928802 11.792870 10.599221 9.449977 30 C 10.387154 11.501051 11.527463 10.428235 9.191114 31 C 9.028387 10.164725 10.250551 9.202526 7.934975 32 H 7.957037 8.410469 8.144542 7.376437 6.863462 33 H 9.159927 10.125800 10.186765 9.278439 8.219625 34 H 5.169472 6.060259 5.902202 4.776063 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189265 36 H 2.937160 4.260921 5.288418 5.297550 4.298723 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334402 9.133798 8.762152 7.483127 6.493581 42 H 11.991114 12.995556 12.831456 11.617517 10.489458 43 H 11.110342 12.276522 12.386593 11.333674 10.063852 44 H 7.144343 8.305112 8.617930 7.831440 6.591196 45 H 5.473230 6.576791 6.875480 6.145860 4.950796 46 H 6.480480 7.469428 7.350949 6.189195 4.957528 47 H 6.793492 7.950879 8.109288 7.140752 5.827451 48 H 7.863284 8.969294 8.974519 7.858583 6.573458 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688993 5.693345 6.532138 7.297855 7.295432 33 H 3.208325 3.720735 4.139540 4.148637 3.684078 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056974 5.015383 5.073643 4.119057 36 H 7.340600 8.362501 9.648817 10.072791 9.249941 37 H 8.396419 9.213513 10.584561 11.228031 10.577540 38 H 10.119046 10.709560 12.098317 12.925346 12.451370 39 H 8.205218 8.255504 9.546389 10.677483 10.647598 40 H 5.947668 6.190206 7.534052 8.540791 8.374039 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747332 3.999137 4.938577 4.996442 4.060411 45 H 3.475550 4.511201 5.737411 6.158950 5.448468 46 H 3.342185 3.676596 4.757595 5.462822 5.243745 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217580 3.954649 4.263217 3.873182 31 32 33 34 35 31 C 0.000000 32 H 6.540427 0.000000 33 H 3.178239 4.167003 0.000000 34 H 4.454983 4.995220 4.973496 0.000000 35 H 2.847066 7.156053 4.840648 3.510245 0.000000 36 H 7.889401 8.763277 8.599355 5.287973 5.220158 37 H 9.196938 8.412309 9.337416 5.700151 6.841040 38 H 11.099470 9.166004 10.966413 7.083937 8.968292 39 H 9.497316 7.428750 9.549978 5.053266 8.104108 40 H 7.176099 6.496417 7.630214 2.797910 5.646975 41 H 3.373200 5.348410 4.263718 3.187858 4.539247 42 H 3.394478 8.085133 4.913424 6.954938 6.080617 43 H 2.138080 8.082285 4.189457 6.579388 4.588606 44 H 2.814837 5.169545 2.701432 3.649625 2.583308 45 H 4.117022 4.605433 3.801082 2.563268 3.028230 46 H 4.265729 7.460501 6.311432 2.700325 3.066392 47 H 4.451314 8.634140 6.903187 3.931025 2.519702 48 H 3.087944 7.944311 5.814547 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311444 4.962058 4.307298 0.000000 40 H 4.771064 4.303482 4.961877 2.474230 0.000000 41 H 8.270447 8.886490 10.179661 7.418604 5.511515 42 H 11.134404 12.310662 13.997356 11.655242 9.560308 43 H 9.753732 11.217347 13.195345 11.605873 9.289111 44 H 6.069640 7.158853 9.114907 8.341697 6.142887 45 H 4.863136 5.577090 7.397425 6.711850 4.630332 46 H 5.841330 6.915517 8.494100 6.413627 4.079722 47 H 5.385961 6.979767 8.879260 7.558831 5.173368 48 H 6.722341 8.141318 9.957484 8.124297 5.738703 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485938 5.996374 4.537069 0.000000 45 H 4.592518 7.217739 6.094575 1.772025 0.000000 46 H 3.522346 6.416589 6.075766 4.788941 4.429037 47 H 4.923395 6.899970 6.008109 4.936652 4.839936 48 H 3.581986 5.158878 4.566503 4.439426 4.755597 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3217588043 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000004 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.04D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.04D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3692 3578. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 3 cycles NFock= 3 Conv=0.71D-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 -0.000000100 -0.000000079 -0.000000236 2 9 0.000000240 0.000000439 0.000000185 3 9 0.000000395 0.000000694 0.000000172 4 8 0.000000058 0.000000109 -0.000000007 5 7 0.000000052 0.000000103 0.000000378 6 7 0.000000169 -0.000000049 0.000000396 7 7 0.000000272 0.000000160 0.000000599 8 7 -0.000000093 -0.000000113 -0.000000140 9 7 -0.000000456 -0.000001035 -0.000000402 10 6 -0.000000024 -0.000000291 0.000000769 11 6 0.000000076 -0.000000019 0.000000666 12 6 0.000000109 0.000000003 0.000000232 13 6 0.000000193 0.000000313 0.000000096 14 6 -0.000000009 0.000000147 -0.000000102 15 6 0.000000057 0.000000372 -0.000000288 16 6 -0.000000008 -0.000000058 -0.000000157 17 6 -0.000000232 -0.000000273 -0.000000268 18 6 -0.000000122 -0.000000275 -0.000000443 19 6 -0.000000637 -0.000000763 -0.000000605 20 6 -0.000000276 -0.000000438 -0.000000222 21 6 -0.000000300 -0.000000654 -0.000000304 22 6 -0.000000225 -0.000000844 -0.000000410 23 6 -0.000000363 -0.000000754 -0.000000275 24 6 -0.000000312 -0.000000558 -0.000000240 25 6 -0.000000114 -0.000000448 -0.000000326 26 6 0.000000206 0.000000383 0.000000147 27 6 0.000000240 0.000000451 0.000000133 28 6 0.000000185 0.000000651 0.000000362 29 6 0.000000376 0.000000777 0.000000219 30 6 0.000000313 0.000000695 0.000000250 31 6 0.000000216 0.000000480 0.000000259 32 1 0.000000080 -0.000000173 0.000000655 33 1 0.000000219 0.000000300 0.000000564 34 1 -0.000000043 0.000000008 -0.000000025 35 1 0.000000086 0.000000265 -0.000000082 36 1 -0.000000213 -0.000000394 -0.000000363 37 1 -0.000000303 -0.000000668 -0.000000325 38 1 -0.000000447 -0.000000907 -0.000000426 39 1 -0.000000308 -0.000000518 -0.000000347 40 1 -0.000000177 -0.000000271 -0.000000271 41 1 0.000000142 0.000000410 0.000000111 42 1 0.000000412 0.000000904 0.000000326 43 1 0.000000350 0.000000777 0.000000309 44 1 0.000000109 0.000000124 0.000000285 45 1 -0.000000002 -0.000000060 0.000000147 46 1 0.000000025 0.000000292 -0.000000324 47 1 0.000000053 0.000000326 -0.000000433 48 1 0.000000131 0.000000461 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001035 RMS 0.000000372 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 0.000000286 RMS 0.000000034 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 22 23 DE= 8.28D-11 DEPred=-3.61D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 1.31D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= -1 0 0 Eigenvalues --- 0.00125 0.00223 0.00232 0.00268 0.00786 Eigenvalues --- 0.00855 0.01107 0.01360 0.01560 0.01674 Eigenvalues --- 0.01750 0.01852 0.01879 0.02015 0.02021 Eigenvalues --- 0.02083 0.02096 0.02119 0.02129 0.02136 Eigenvalues --- 0.02150 0.02160 0.02164 0.02188 0.02194 Eigenvalues --- 0.02202 0.02216 0.02226 0.02251 0.02415 Eigenvalues --- 0.02418 0.02750 0.02985 0.03681 0.04082 Eigenvalues --- 0.04533 0.04845 0.05151 0.05506 0.05546 Eigenvalues --- 0.05577 0.06299 0.06458 0.06748 0.07056 Eigenvalues --- 0.07668 0.08084 0.08405 0.09646 0.11729 Eigenvalues --- 0.13722 0.15610 0.15840 0.15929 0.15982 Eigenvalues --- 0.15999 0.16001 0.16003 0.16006 0.16017 Eigenvalues --- 0.16040 0.16097 0.16238 0.17004 0.18578 Eigenvalues --- 0.19125 0.19338 0.21219 0.21564 0.22093 Eigenvalues --- 0.22262 0.22842 0.22986 0.23668 0.23856 Eigenvalues --- 0.24116 0.24436 0.24704 0.24992 0.25020 Eigenvalues --- 0.25100 0.25627 0.25736 0.26058 0.26581 Eigenvalues --- 0.27200 0.27946 0.28538 0.29286 0.29973 Eigenvalues --- 0.31231 0.32158 0.33849 0.34302 0.34378 Eigenvalues --- 0.34501 0.34833 0.34888 0.35117 0.35304 Eigenvalues --- 0.35376 0.35412 0.35446 0.35491 0.35511 Eigenvalues --- 0.35710 0.35898 0.35925 0.36039 0.36735 Eigenvalues --- 0.37126 0.38506 0.40867 0.41765 0.42480 Eigenvalues --- 0.42547 0.43702 0.44811 0.45366 0.45756 Eigenvalues --- 0.46163 0.46364 0.46607 0.47051 0.47418 Eigenvalues --- 0.48051 0.48794 0.49544 0.51162 0.51229 Eigenvalues --- 0.51571 0.52296 0.53481 0.54883 0.58454 Eigenvalues --- 0.63287 0.64172 1.25809 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.11105392D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.65068 0.16060 0.42861 -0.30584 0.06596 Iteration 1 RMS(Cart)= 0.00000376 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97990 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65609 0.00000 0.00000 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-3.13883 D108 0.00093 0.00000 0.00000 0.00000 0.00000 0.00094 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00314 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-7.078836D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976663 7.971536 6.696314 2 9 0 -2.018494 10.810660 2.783613 3 9 0 2.365896 9.377376 -0.103865 4 8 0 1.105027 8.435014 4.443816 5 7 0 1.123708 11.228219 5.091074 6 7 0 2.130129 10.950644 5.964969 7 7 0 2.712755 12.668321 4.597696 8 7 0 -0.485796 7.370570 6.501277 9 7 0 3.756242 4.178929 12.019564 10 6 0 3.052352 11.839156 5.625713 11 6 0 1.495132 12.251170 4.288279 12 6 0 -0.101971 10.449457 5.098642 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358720 7.096560 3.444799 16 6 0 -1.465618 7.883750 5.808478 17 6 0 -2.189013 7.268239 8.063702 18 6 0 -0.866994 7.020727 7.787238 19 6 0 2.976390 4.663915 11.304649 20 6 0 0.122004 6.424610 8.703228 21 6 0 -0.118823 6.346954 10.086577 22 6 0 0.809952 5.769640 10.941102 23 6 0 2.014327 5.259359 10.425835 24 6 0 2.269952 5.339692 9.046895 25 6 0 1.331992 5.916378 8.200051 26 6 0 0.065308 9.652941 2.700224 27 6 0 1.180455 9.302809 1.930698 28 6 0 1.277722 9.732263 0.612942 29 6 0 0.299860 10.510674 0.006811 30 6 0 -0.817101 10.868226 0.761155 31 6 0 -0.911302 10.437781 2.077277 32 1 0 4.000616 11.895629 6.142367 33 1 0 0.856039 12.653552 3.515371 34 1 0 0.961467 8.018490 5.315584 35 1 0 -2.208016 8.957642 4.134827 36 1 0 -2.739574 7.060922 8.969073 37 1 0 -1.032172 6.756579 10.504486 38 1 0 0.615065 5.717868 12.006570 39 1 0 3.199021 4.948102 8.647487 40 1 0 1.528282 5.970798 7.136017 41 1 0 1.965121 8.699848 2.367555 42 1 0 0.413245 10.825842 -1.023927 43 1 0 -1.613736 11.473523 0.343721 44 1 0 -0.931167 11.098351 4.813432 45 1 0 -0.250959 10.125333 6.128966 46 1 0 -0.471252 6.484099 3.617142 47 1 0 -2.246491 6.488026 3.636411 48 1 0 -1.373055 7.401227 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928279 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684950 4.261026 4.812404 0.000000 5 N 5.476845 3.920736 5.652968 2.867279 0.000000 6 N 5.957287 5.229884 6.273874 3.113380 1.361478 7 N 7.670297 5.396899 5.749374 4.530933 2.200541 8 N 2.569750 5.291919 7.469091 2.810144 4.411421 9 N 9.383649 12.752655 13.264027 9.084886 10.228719 10 C 7.242492 5.903288 6.273727 4.095991 2.092546 11 C 6.641600 4.084686 5.320512 3.839195 1.352355 12 C 4.117827 3.027026 5.857116 2.437954 1.452177 13 C 4.066137 2.894042 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906065 2.452693 3.873668 15 C 3.735729 3.829752 5.627424 2.976498 5.093455 16 C 1.754769 4.245265 7.201890 2.962163 4.290076 17 C 1.727649 6.360594 9.586699 5.031465 5.957523 18 C 2.558292 6.381677 8.847309 4.131289 5.379144 19 C 8.222892 11.633546 12.358948 8.049486 9.226648 20 C 4.002802 7.672093 9.556085 4.811513 6.093089 21 C 4.722330 8.767365 10.917985 6.139915 7.094060 22 C 6.099592 9.997830 11.722969 7.028942 8.007331 23 C 6.795235 10.270547 11.311775 6.833460 8.054823 24 C 6.322880 9.356867 10.002425 5.668017 7.185900 25 C 5.004938 8.032281 9.055522 4.528173 6.158309 26 C 5.296172 2.385266 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701135 28 C 7.629375 4.091429 1.350511 4.048243 4.723905 29 C 7.869706 3.629792 2.359051 4.964239 5.200320 30 C 6.948427 2.353082 3.619719 4.814258 4.758627 31 C 5.628817 1.365219 4.076993 3.698265 3.721430 32 H 8.024200 6.977683 6.930319 4.821345 3.134844 33 H 6.835882 3.492086 5.109978 4.326670 2.141509 34 H 4.173427 4.804920 5.761026 0.976771 3.221659 35 H 2.850341 2.301167 6.250068 3.368214 4.143708 36 H 2.459850 7.269140 10.665364 6.094837 6.879694 37 H 4.445148 8.776119 11.443449 6.642024 7.344958 38 H 6.795466 10.859793 12.771846 8.050976 8.857019 39 H 7.147538 9.796788 9.843714 5.849292 7.509651 40 H 4.948821 7.412645 8.045015 3.674161 5.655612 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901722 4.517848 2.599503 6.007564 6.169271 43 H 7.380848 2.560526 4.520137 5.782299 5.485539 44 H 4.184049 2.320605 6.165403 3.372842 2.077610 45 H 3.519970 3.845157 6.801143 2.745106 2.045309 46 H 4.239204 4.669888 5.501486 2.640855 5.217571 47 H 3.478068 4.411848 6.603947 3.959209 5.995308 48 H 4.624980 3.491582 4.912607 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474605 0.000000 9 N 9.228135 11.324432 7.657215 0.000000 10 C 1.324781 1.363693 5.766573 10.002793 0.000000 11 C 2.214922 1.323767 5.713291 11.403791 2.093662 12 C 2.446217 3.618976 3.405033 10.104676 3.486950 13 C 3.325255 4.452789 3.004330 10.072476 4.325627 14 C 4.634392 5.943524 2.489829 10.087710 5.763224 15 C 5.777307 6.996470 3.190476 10.402019 6.834190 16 C 4.728607 6.466599 1.305134 8.920263 6.007553 17 C 6.051428 8.074739 2.313566 7.780664 7.369463 18 C 5.267605 7.408313 1.386145 6.882057 6.576528 19 C 8.291641 10.446207 6.510384 1.163822 9.150966 20 C 5.658235 7.908939 2.472418 5.408220 6.882976 21 C 6.575667 8.837722 3.746576 4.842819 7.753705 22 C 7.303942 9.563015 4.894281 3.517679 8.373813 23 C 7.232113 9.452392 5.109793 2.596452 8.210505 24 C 6.403172 8.584885 4.266004 3.520395 7.386452 25 C 5.565649 7.776387 2.881815 4.846070 6.683274 26 C 4.075055 4.438681 4.467766 11.420941 4.718099 27 C 4.460110 4.559330 5.234514 11.604914 4.856973 28 C 5.554749 5.153447 6.584838 12.926469 5.719807 29 C 6.248448 5.617270 7.256418 14.012273 6.396338 30 C 5.981022 5.515366 6.729960 13.871334 6.291208 31 C 4.962608 4.945868 5.400058 12.641529 5.501437 32 H 2.103138 2.154448 6.382231 9.703021 1.081353 33 H 3.244030 2.149195 6.214987 12.351182 3.152868 34 H 3.222576 5.020288 1.979960 8.215615 4.366402 35 H 5.112824 6.180401 3.329403 10.980781 6.180399 36 H 6.918713 8.959897 3.356399 7.733499 8.219245 37 H 6.942445 9.157692 4.086709 5.645232 8.143607 38 H 8.135005 10.373067 5.852484 3.497927 9.172016 39 H 6.661001 8.731496 4.904329 3.503288 7.525905 40 H 5.150965 7.259673 2.533529 5.658942 6.248314 41 H 4.246728 4.613161 4.986145 10.807780 4.653270 42 H 7.197772 6.347056 8.329218 15.016315 7.225607 43 H 6.774094 6.184041 7.484782 14.777451 7.057301 44 H 3.274048 3.973602 4.116252 11.035331 4.132435 45 H 2.525394 4.194660 2.789710 9.279899 3.755305 46 H 5.677103 7.024527 3.017330 9.684328 6.717647 47 H 6.670228 7.982119 3.476548 10.566077 7.789073 48 H 6.132615 7.020260 4.200281 11.371366 7.050616 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420094 1.563331 0.000000 14 C 4.841326 2.561674 1.576893 0.000000 15 C 5.951969 3.944177 2.581004 1.542942 0.000000 16 C 5.491029 2.991028 2.543222 1.510706 2.493607 17 C 7.256469 4.823637 4.854684 3.934710 4.696075 18 C 6.721599 4.423799 4.311097 3.690262 4.370849 19 C 10.439828 9.025703 8.987176 8.955274 9.299902 20 C 7.438149 5.407643 5.327210 4.955405 5.504102 21 C 8.431185 6.458351 6.578575 6.173387 6.797975 22 C 9.313418 7.540996 7.648087 7.373802 7.915706 23 C 9.317971 7.732711 7.684071 7.575041 7.967912 24 C 8.426939 6.879275 6.645080 6.624079 6.901980 25 C 7.447024 5.676600 5.386193 5.259045 5.589739 26 C 3.364091 2.532751 1.531956 2.554425 3.019492 27 C 3.788144 3.604897 2.546233 3.643113 3.688827 28 C 4.460971 4.747571 3.822884 4.791545 4.681578 29 C 4.773779 5.108029 4.368281 5.147557 5.121214 30 C 4.438418 4.415945 3.863257 4.443428 4.660554 31 C 3.737357 3.127907 2.571984 3.144174 3.637864 32 H 3.137116 4.473476 5.250678 6.664517 7.683125 33 H 1.080619 2.877945 3.626405 4.925333 5.982500 34 H 4.388135 2.662248 1.936278 2.511470 3.119786 35 H 4.958243 2.754973 2.175641 1.092863 2.158950 36 H 8.171979 5.780947 5.913018 4.970487 5.694351 37 H 8.672890 6.612546 6.870436 6.340420 7.075407 38 H 10.150398 8.403662 8.610546 8.305166 8.893849 39 H 8.674141 7.331831 6.982597 7.097704 7.242709 40 H 6.895925 5.183339 4.665844 4.633538 4.819462 41 H 4.064721 3.846146 2.740037 3.885975 3.844335 42 H 5.605494 6.155726 5.451758 6.197949 6.084153 43 H 5.082256 5.093468 4.710021 5.115111 5.370244 44 H 2.737098 1.090860 2.193512 2.833015 4.250916 45 H 3.310007 1.090330 2.185148 2.740026 4.195872 46 H 6.129942 4.249149 2.802736 2.177244 1.091975 47 H 6.902065 4.736034 3.531895 2.179168 1.093236 48 H 5.943868 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447077 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784736 2.459319 2.431118 23 C 6.349601 5.223346 4.285630 1.432631 2.811773 24 C 5.560042 4.956646 3.775321 2.460321 2.430810 25 C 4.173343 3.774069 2.495103 3.729777 1.405545 26 C 3.890374 6.287739 5.803055 10.363441 6.816260 27 C 4.904346 7.287422 6.610523 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816405 29 C 6.608857 9.034455 8.606761 12.999598 9.610163 30 C 5.899419 8.256467 8.010717 12.808173 9.148998 31 C 4.555459 6.893173 6.654463 11.558377 7.815146 32 H 6.788694 7.963402 7.082648 8.944043 7.178698 33 H 5.779225 7.678624 7.276429 11.357951 8.139558 34 H 2.480291 4.247418 3.232318 7.154159 3.836833 35 H 2.122618 4.276740 4.346273 9.834659 5.719750 36 H 3.505620 1.079720 2.214702 6.623655 2.943501 37 H 4.848801 2.749091 2.735048 4.592175 2.164914 38 H 6.887426 5.080621 4.657972 2.679434 3.413892 39 H 6.199746 5.895316 4.644166 2.681574 3.413387 40 H 3.792781 4.045026 2.695142 4.602439 2.153999 41 H 4.927062 7.193916 6.341396 9.858148 6.979581 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809850 8.705800 13.696056 9.918956 44 H 3.407258 5.178435 5.047242 9.940164 6.171186 45 H 2.569591 3.957555 3.573226 8.187220 4.523415 46 H 2.783836 4.830888 4.223066 8.619575 5.120915 47 H 2.697348 4.495881 4.406376 9.455567 5.593428 48 H 3.447774 5.727787 5.428397 10.284771 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418323 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094545 9.140382 9.098753 7.984035 6.768640 27 C 8.771748 9.685449 9.445220 8.217881 7.127108 28 C 10.156792 11.072131 10.809363 9.560898 8.492829 29 C 10.913915 11.928802 11.792870 10.599219 9.449975 30 C 10.387155 11.501052 11.527463 10.428235 9.191113 31 C 9.028387 10.164726 10.250551 9.202526 7.934974 32 H 7.957033 8.410466 8.144540 7.376436 6.863459 33 H 9.159928 10.125801 10.186768 9.278441 8.219627 34 H 5.169471 6.060259 5.902202 4.776063 3.588358 35 H 6.826694 8.099190 8.431030 7.567707 6.189264 36 H 2.937159 4.260920 5.288418 5.297551 4.298724 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334401 9.133797 8.762150 7.483126 6.493580 42 H 11.991115 12.995556 12.831455 11.617516 10.489457 43 H 11.110342 12.276523 12.386593 11.333674 10.063851 44 H 7.144350 8.305119 8.617937 7.831445 6.591200 45 H 5.473234 6.576796 6.875486 6.145866 4.950801 46 H 6.480479 7.469426 7.350946 6.189192 4.957525 47 H 6.793491 7.950876 8.109284 7.140748 5.827447 48 H 7.863284 8.969293 8.974517 7.858580 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836406 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384344 2.726510 2.399803 1.387924 32 H 5.688993 5.693345 6.532139 7.297858 7.295436 33 H 3.208331 3.720741 4.139546 4.148645 3.684087 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776603 4.056976 5.015384 5.073644 4.119057 36 H 7.340599 8.362500 9.648817 10.072790 9.249940 37 H 8.396420 9.213513 10.584561 11.228032 10.577541 38 H 10.119047 10.709560 12.098316 12.925346 12.451371 39 H 8.205217 8.255503 9.546387 10.677482 10.647597 40 H 5.947666 6.190204 7.534050 8.540789 8.374036 41 H 2.151359 1.081714 2.148735 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877886 3.385999 2.168510 1.084096 44 H 2.747329 3.999134 4.938573 4.996438 4.060408 45 H 3.475550 4.511202 5.737411 6.158950 5.448467 46 H 3.342183 3.676595 4.757593 5.462820 5.243742 47 H 4.029584 4.751465 5.664496 5.986618 5.431059 48 H 2.689186 3.217582 3.954650 4.263216 3.873180 31 32 33 34 35 31 C 0.000000 32 H 6.540430 0.000000 33 H 3.178247 4.167003 0.000000 34 H 4.454983 4.995218 4.973498 0.000000 35 H 2.847066 7.156052 4.840651 3.510245 0.000000 36 H 7.889399 8.763266 8.599350 5.287970 5.220157 37 H 9.196940 8.412304 9.337417 5.700150 6.841041 38 H 11.099471 9.166001 10.966415 7.083936 8.968293 39 H 9.497315 7.428749 9.549981 5.053266 8.104107 40 H 7.176097 6.496414 7.630216 2.797910 5.646973 41 H 3.373200 5.348407 4.263721 3.187859 4.539248 42 H 3.394478 8.085137 4.913432 6.954939 6.080618 43 H 2.138081 8.082290 4.189466 6.579388 4.588606 44 H 2.814835 5.169546 2.701430 3.649625 2.583308 45 H 4.117021 4.605434 3.801081 2.563270 3.028227 46 H 4.265727 7.460497 6.311435 2.700324 3.066392 47 H 4.451313 8.634138 6.903192 3.931023 2.519703 48 H 3.087942 7.944310 5.814552 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316320 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311445 4.962058 4.307297 0.000000 40 H 4.771065 4.303482 4.961877 2.474230 0.000000 41 H 8.270446 8.886490 10.179660 7.418602 5.511513 42 H 11.134403 12.310663 13.997356 11.655240 9.560306 43 H 9.753730 11.217349 13.195346 11.605872 9.289109 44 H 6.069639 7.158860 9.114915 8.341702 6.142889 45 H 4.863129 5.577093 7.397431 6.711857 4.630336 46 H 5.841334 6.915517 8.494099 6.413623 4.079719 47 H 5.385966 6.979767 8.879258 7.558826 5.173363 48 H 6.722343 8.141319 9.957483 8.124293 5.738700 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485935 5.996371 4.537066 0.000000 45 H 4.592519 7.217738 6.094574 1.772026 0.000000 46 H 3.522347 6.416587 6.075763 4.788940 4.429037 47 H 4.923396 6.899970 6.008108 4.936653 4.839935 48 H 3.581988 5.158877 4.566500 4.439424 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218611629 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.000005 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 3682 3680. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 3 cycles NFock= 3 Conv=0.68D-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 -0.000000197 -0.000000071 -0.000000247 2 9 0.000000155 0.000000476 0.000000210 3 9 0.000000268 0.000000726 0.000000270 4 8 0.000000039 0.000000165 0.000000081 5 7 0.000000163 -0.000000194 0.000000649 6 7 -0.000000125 -0.000000078 0.000000306 7 7 0.000000320 0.000000016 0.000000770 8 7 -0.000000089 -0.000000104 -0.000000257 9 7 -0.000000438 -0.000001041 -0.000000386 10 6 0.000000206 0.000000047 0.000000586 11 6 -0.000000087 0.000000063 0.000000454 12 6 0.000000199 0.000000322 0.000000170 13 6 0.000000078 0.000000053 0.000000119 14 6 0.000000128 0.000000363 -0.000000211 15 6 0.000000018 0.000000192 -0.000000351 16 6 -0.000000026 -0.000000038 -0.000000114 17 6 -0.000000094 -0.000000362 -0.000000221 18 6 -0.000000225 -0.000000248 -0.000000270 19 6 -0.000000530 -0.000000842 -0.000000487 20 6 -0.000000296 -0.000000431 -0.000000319 21 6 -0.000000309 -0.000000643 -0.000000232 22 6 -0.000000495 -0.000000729 -0.000000328 23 6 -0.000000249 -0.000000800 -0.000000307 24 6 -0.000000273 -0.000000565 -0.000000374 25 6 -0.000000204 -0.000000408 -0.000000388 26 6 0.000000268 0.000000381 0.000000121 27 6 0.000000115 0.000000479 0.000000257 28 6 0.000000381 0.000000644 0.000000109 29 6 0.000000347 0.000000758 0.000000289 30 6 0.000000257 0.000000726 0.000000265 31 6 0.000000302 0.000000500 0.000000105 32 1 0.000000037 -0.000000237 0.000000676 33 1 0.000000280 0.000000278 0.000000619 34 1 0.000000026 0.000000007 -0.000000110 35 1 0.000000114 0.000000198 -0.000000045 36 1 -0.000000209 -0.000000396 -0.000000412 37 1 -0.000000270 -0.000000674 -0.000000346 38 1 -0.000000428 -0.000000909 -0.000000411 39 1 -0.000000289 -0.000000522 -0.000000351 40 1 -0.000000157 -0.000000286 -0.000000247 41 1 0.000000163 0.000000378 0.000000117 42 1 0.000000426 0.000000892 0.000000339 43 1 0.000000379 0.000000761 0.000000326 44 1 0.000000119 0.000000065 0.000000393 45 1 -0.000000017 -0.000000074 0.000000134 46 1 0.000000002 0.000000319 -0.000000339 47 1 0.000000081 0.000000390 -0.000000425 48 1 0.000000137 0.000000455 -0.000000189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001041 RMS 0.000000374 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 0.000000169 RMS 0.000000036 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 19 20 21 22 24 Trust test= 0.00D+00 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 -1 0 0 Eigenvalues --- 0.00135 0.00222 0.00231 0.00301 0.00748 Eigenvalues --- 0.00828 0.01028 0.01397 0.01563 0.01670 Eigenvalues --- 0.01744 0.01817 0.01894 0.02019 0.02026 Eigenvalues --- 0.02083 0.02096 0.02119 0.02129 0.02134 Eigenvalues --- 0.02149 0.02161 0.02164 0.02188 0.02194 Eigenvalues --- 0.02217 0.02219 0.02228 0.02252 0.02402 Eigenvalues --- 0.02422 0.02736 0.02992 0.03872 0.04183 Eigenvalues --- 0.04508 0.05011 0.05197 0.05411 0.05526 Eigenvalues --- 0.05569 0.06143 0.06413 0.06709 0.07082 Eigenvalues --- 0.07794 0.08083 0.08237 0.09674 0.12033 Eigenvalues --- 0.14289 0.15663 0.15826 0.15926 0.15983 Eigenvalues --- 0.15999 0.16002 0.16005 0.16006 0.16018 Eigenvalues --- 0.16034 0.16140 0.16239 0.16950 0.18538 Eigenvalues --- 0.19157 0.19471 0.20782 0.21779 0.22070 Eigenvalues --- 0.22416 0.22890 0.23001 0.23612 0.23766 Eigenvalues --- 0.24131 0.24490 0.24721 0.24956 0.24993 Eigenvalues --- 0.25026 0.25533 0.25715 0.26222 0.26438 Eigenvalues --- 0.27153 0.28200 0.28817 0.29533 0.29661 Eigenvalues --- 0.31542 0.32077 0.33793 0.34346 0.34427 Eigenvalues --- 0.34519 0.34812 0.34925 0.35252 0.35348 Eigenvalues --- 0.35381 0.35411 0.35467 0.35479 0.35515 Eigenvalues --- 0.35711 0.35882 0.36002 0.36184 0.36538 Eigenvalues --- 0.37394 0.38638 0.40954 0.41824 0.42332 Eigenvalues --- 0.42829 0.44027 0.44662 0.44856 0.45689 Eigenvalues --- 0.46126 0.46297 0.46580 0.47044 0.47380 Eigenvalues --- 0.47664 0.48391 0.49581 0.50208 0.51221 Eigenvalues --- 0.51524 0.51830 0.53092 0.53954 0.57513 Eigenvalues --- 0.63348 0.64478 1.25832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.19236045D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.27113 0.50123 0.12330 0.43016 -0.32582 Iteration 1 RMS(Cart)= 0.00000337 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97990 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A5 2.26602 0.00000 0.00000 0.00000 0.00000 2.26602 A6 1.78593 0.00000 0.00000 0.00000 0.00000 1.78593 A7 1.78612 0.00000 0.00000 0.00000 0.00000 1.78612 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01251 0.00000 0.00000 0.00000 0.00000 2.01251 A10 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A11 2.14933 0.00000 0.00000 0.00000 0.00000 2.14934 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A19 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A22 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0.00000 0.00000 0.00000 0.00000 -3.13881 D71 3.10411 0.00000 0.00000 0.00000 0.00000 3.10410 D72 -0.02289 0.00000 0.00000 0.00000 0.00000 -0.02289 D73 2.87644 0.00000 0.00000 0.00000 -0.00001 2.87643 D74 -0.26821 0.00000 0.00000 0.00000 -0.00001 -0.26822 D75 -0.28050 0.00000 0.00000 0.00000 -0.00001 -0.28050 D76 2.85804 0.00000 0.00000 0.00000 -0.00001 2.85803 D77 3.12782 0.00000 0.00000 0.00000 0.00000 3.12782 D78 -0.03289 0.00000 0.00000 0.00000 0.00000 -0.03289 D79 -0.01076 0.00000 0.00000 0.00000 0.00000 -0.01076 D80 3.11172 0.00000 0.00000 0.00000 0.00000 3.11172 D81 -3.13084 0.00000 0.00000 0.00000 0.00000 -3.13084 D82 0.00295 0.00000 0.00000 0.00000 0.00000 0.00295 D83 0.00778 0.00000 0.00000 0.00000 0.00000 0.00778 D84 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D85 0.00612 0.00000 0.00000 0.00000 0.00000 0.00612 D86 3.13834 0.00000 0.00000 0.00000 0.00000 3.13834 D87 -3.11658 0.00000 0.00000 0.00000 0.00000 -3.11658 D88 0.01563 0.00000 0.00000 0.00000 0.00000 0.01563 D89 3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D90 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D92 -3.13063 0.00000 0.00000 0.00000 0.00000 -3.13063 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D102 0.01054 0.00000 0.00000 0.00000 0.00000 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00094 0.00000 0.00000 0.00000 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.963612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976666 7.971529 6.696311 2 9 0 -2.018494 10.810663 2.783615 3 9 0 2.365894 9.377376 -0.103866 4 8 0 1.105027 8.435014 4.443815 5 7 0 1.123709 11.228218 5.091075 6 7 0 2.130128 10.950644 5.964972 7 7 0 2.712758 12.668316 4.597696 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756243 4.178936 12.019566 10 6 0 3.052353 11.839155 5.625716 11 6 0 1.495135 12.251166 4.288277 12 6 0 -0.101970 10.449456 5.098643 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344358 8.330842 4.370549 15 6 0 -1.358721 7.096561 3.444798 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189015 7.268232 8.063699 18 6 0 -0.866995 7.020725 7.787237 19 6 0 2.976391 4.663920 11.304651 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346957 10.086577 22 6 0 0.809953 5.769645 10.941102 23 6 0 2.014328 5.259363 10.425836 24 6 0 2.269952 5.339692 9.046896 25 6 0 1.331991 5.916377 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180453 9.302809 1.930698 28 6 0 1.277720 9.732264 0.612942 29 6 0 0.299860 10.510677 0.006812 30 6 0 -0.817101 10.868229 0.761157 31 6 0 -0.911302 10.437783 2.077278 32 1 0 4.000616 11.895628 6.142370 33 1 0 0.856044 12.653547 3.515368 34 1 0 0.961468 8.018489 5.315583 35 1 0 -2.208016 8.957643 4.134827 36 1 0 -2.739577 7.060912 8.969070 37 1 0 -1.032170 6.756584 10.504485 38 1 0 0.615067 5.717876 12.006571 39 1 0 3.199020 4.948101 8.647487 40 1 0 1.528281 5.970794 7.136017 41 1 0 1.965119 8.699847 2.367553 42 1 0 0.413244 10.825845 -1.023926 43 1 0 -1.613735 11.473528 0.343724 44 1 0 -0.931167 11.098350 4.813435 45 1 0 -0.250958 10.125331 6.128966 46 1 0 -0.471254 6.484099 3.617140 47 1 0 -2.246493 6.488028 3.636409 48 1 0 -1.373056 7.401229 2.395890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928282 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684952 4.261027 4.812404 0.000000 5 N 5.476850 3.920735 5.652968 2.867278 0.000000 6 N 5.957292 5.229884 6.273878 3.113382 1.361478 7 N 7.670303 5.396897 5.749372 4.530930 2.200541 8 N 2.569751 5.291919 7.469091 2.810144 4.411419 9 N 9.383648 12.752653 13.264028 9.084886 10.228714 10 C 7.242498 5.903288 6.273730 4.095991 2.092546 11 C 6.641605 4.084684 5.320508 3.839192 1.352355 12 C 4.117832 3.027026 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020320 5.906064 2.452693 3.873667 15 C 3.735726 3.829754 5.627423 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290077 17 C 1.727649 6.360596 9.586699 5.031467 5.957527 18 C 2.558292 6.381677 8.847309 4.131290 5.379144 19 C 8.222892 11.633544 12.358949 8.049486 9.226644 20 C 4.002802 7.672092 9.556085 4.811513 6.093087 21 C 4.722330 8.767363 10.917983 6.139914 7.094055 22 C 6.099592 9.997828 11.722969 7.028941 8.007326 23 C 6.795235 10.270546 11.311775 6.833459 8.054819 24 C 6.322880 9.356868 10.002426 5.668018 7.185898 25 C 5.004938 8.032282 9.055523 4.528174 6.158309 26 C 5.296174 2.385267 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701136 28 C 7.629376 4.091429 1.350511 4.048243 4.723905 29 C 7.869707 3.629792 2.359051 4.964239 5.200320 30 C 6.948428 2.353082 3.619719 4.814258 4.758627 31 C 5.628819 1.365219 4.076992 3.698265 3.721429 32 H 8.024205 6.977683 6.930323 4.821346 3.134844 33 H 6.835887 3.492084 5.109970 4.326665 2.141509 34 H 4.173429 4.804921 5.761025 0.976771 3.221658 35 H 2.850342 2.301168 6.250067 3.368214 4.143708 36 H 2.459850 7.269143 10.665364 6.094839 6.879699 37 H 4.445148 8.776116 11.443447 6.642022 7.344952 38 H 6.795466 10.859790 12.771845 8.050974 8.857012 39 H 7.147538 9.796789 9.843716 5.849293 7.509650 40 H 4.948821 7.412647 8.045016 3.674163 5.655614 41 H 6.609828 4.527452 2.593757 2.262909 3.810276 42 H 8.901723 4.517848 2.599503 6.007564 6.169271 43 H 7.380850 2.560525 4.520137 5.782299 5.485538 44 H 4.184053 2.320606 6.165404 3.372842 2.077611 45 H 3.519975 3.845158 6.801143 2.745105 2.045309 46 H 4.239201 4.669889 5.501486 2.640856 5.217572 47 H 3.478064 4.411849 6.603946 3.959210 5.995308 48 H 4.624979 3.491584 4.912605 3.376921 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466275 6.474603 0.000000 9 N 9.228130 11.324425 7.657215 0.000000 10 C 1.324781 1.363693 5.766572 10.002787 0.000000 11 C 2.214922 1.323767 5.713289 11.403786 2.093662 12 C 2.446217 3.618975 3.405032 10.104672 3.486950 13 C 3.325257 4.452788 3.004329 10.072475 4.325628 14 C 4.634393 5.943523 2.489829 10.087710 5.763225 15 C 5.777310 6.996469 3.190477 10.402021 6.834192 16 C 4.728608 6.466600 1.305134 8.920263 6.007554 17 C 6.051431 8.074743 2.313567 7.780663 7.369467 18 C 5.267605 7.408313 1.386145 6.882057 6.576529 19 C 8.291636 10.446201 6.510384 1.163823 9.150960 20 C 5.658233 7.908937 2.472418 5.408220 6.882974 21 C 6.575662 8.837717 3.746576 4.842819 7.753700 22 C 7.303937 9.563009 4.894280 3.517679 8.373807 23 C 7.232109 9.452387 5.109793 2.596452 8.210501 24 C 6.403170 8.584882 4.266005 3.520395 7.386450 25 C 5.565649 7.776385 2.881816 4.846070 6.683274 26 C 4.075057 4.438679 4.467766 11.420940 4.718100 27 C 4.460113 4.559328 5.234513 11.604914 4.856976 28 C 5.554753 5.153446 6.584837 12.926469 5.719809 29 C 6.248450 5.617268 7.256418 14.012273 6.396339 30 C 5.981024 5.515364 6.729960 13.871333 6.291208 31 C 4.962610 4.945867 5.400057 12.641529 5.501438 32 H 2.103138 2.154448 6.382230 9.703014 1.081353 33 H 3.244030 2.149195 6.214984 12.351177 3.152867 34 H 3.222577 5.020286 1.979960 8.215615 4.366402 35 H 5.112825 6.180401 3.329403 10.980780 6.180399 36 H 6.918717 8.959902 3.356399 7.733498 8.219250 37 H 6.942438 9.157686 4.086707 5.645232 8.143601 38 H 8.134998 10.373060 5.852484 3.497927 9.172008 39 H 6.661001 8.731494 4.904330 3.503288 7.525904 40 H 5.150968 7.259674 2.533531 5.658942 6.248317 41 H 4.246732 4.613160 4.986144 10.807780 4.653273 42 H 7.197774 6.347053 8.329218 15.016315 7.225608 43 H 6.774094 6.184039 7.484782 14.777450 7.057301 44 H 3.274047 3.973603 4.116249 11.035326 4.132435 45 H 2.525392 4.194660 2.789708 9.279894 3.755305 46 H 5.677106 7.024526 3.017331 9.684331 6.717649 47 H 6.670230 7.982118 3.476550 10.566081 7.789074 48 H 6.132617 7.020259 4.200282 11.371368 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951967 3.944177 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493607 17 C 7.256473 4.823640 4.854685 3.934710 4.696074 18 C 6.721599 4.423799 4.311097 3.690262 4.370849 19 C 10.439823 9.025700 8.987175 8.955274 9.299904 20 C 7.438147 5.407641 5.327209 4.955405 5.504103 21 C 8.431181 6.458348 6.578574 6.173386 6.797976 22 C 9.313413 7.540992 7.648085 7.373802 7.915708 23 C 9.317966 7.732708 7.684070 7.575041 7.967914 24 C 8.426937 6.879273 6.645080 6.624079 6.901982 25 C 7.447022 5.676599 5.386193 5.259046 5.589741 26 C 3.364088 2.532751 1.531956 2.554425 3.019492 27 C 3.788141 3.604898 2.546233 3.643112 3.688826 28 C 4.460967 4.747571 3.822884 4.791544 4.681577 29 C 4.773775 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660554 31 C 3.737354 3.127908 2.571984 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877945 3.626401 4.925331 5.982496 34 H 4.388133 2.662247 1.936278 2.511470 3.119786 35 H 4.958242 2.754973 2.175641 1.092863 2.158950 36 H 8.171985 5.780951 5.913020 4.970487 5.694349 37 H 8.672885 6.612541 6.870433 6.340419 7.075408 38 H 10.150392 8.403657 8.610543 8.305165 8.893850 39 H 8.674139 7.331830 6.982598 7.097705 7.242711 40 H 6.895925 5.183341 4.665846 4.633540 4.819464 41 H 4.064717 3.846146 2.740037 3.885974 3.844333 42 H 5.605491 6.155726 5.451758 6.197949 6.084153 43 H 5.082253 5.093468 4.710021 5.115111 5.370245 44 H 2.737100 1.090860 2.193513 2.833016 4.250916 45 H 3.310008 1.090330 2.185148 2.740026 4.195873 46 H 6.129940 4.249150 2.802737 2.177245 1.091975 47 H 6.902063 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630808 5.718246 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037512 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811773 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495104 3.729777 1.405545 26 C 3.890375 6.287740 5.803055 10.363440 6.816259 27 C 4.904346 7.287423 6.610522 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816405 29 C 6.608857 9.034455 8.606761 12.999598 9.610163 30 C 5.899419 8.256468 8.010717 12.808173 9.148998 31 C 4.555459 6.893174 6.654464 11.558376 7.815146 32 H 6.788695 7.963406 7.082648 8.944036 7.178695 33 H 5.779225 7.678628 7.276428 11.357946 8.139556 34 H 2.480292 4.247419 3.232319 7.154158 3.836833 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943501 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080622 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045025 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979581 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809852 8.705801 13.696055 9.918955 44 H 3.407258 5.178437 5.047241 9.940160 6.171184 45 H 2.569592 3.957559 3.573225 8.187215 4.523412 46 H 2.783836 4.830885 4.223066 8.619578 5.120916 47 H 2.697348 4.495878 4.406377 9.455571 5.593429 48 H 3.447774 5.727786 5.428398 10.284773 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094543 9.140381 9.098752 7.984035 6.768641 27 C 8.771746 9.685448 9.445220 8.217882 7.127109 28 C 10.156791 11.072130 10.809363 9.560899 8.492830 29 C 10.913914 11.928801 11.792869 10.599220 9.449976 30 C 10.387153 11.501050 11.527463 10.428235 9.191114 31 C 9.028386 10.164724 10.250550 9.202526 7.934975 32 H 7.957027 8.410460 8.144534 7.376433 6.863458 33 H 9.159925 10.125797 10.186764 9.278438 8.219625 34 H 5.169470 6.060258 5.902201 4.776063 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189265 36 H 2.937160 4.260920 5.288417 5.297550 4.298723 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334400 9.133796 8.762150 7.483126 6.493580 42 H 11.991113 12.995555 12.831455 11.617517 10.489458 43 H 11.110341 12.276521 12.386593 11.333674 10.063852 44 H 7.144345 8.305113 8.617933 7.831443 6.591199 45 H 5.473230 6.576791 6.875482 6.145863 4.950799 46 H 6.480480 7.469428 7.350948 6.189194 4.957527 47 H 6.793493 7.950879 8.109287 7.140751 5.827449 48 H 7.863284 8.969294 8.974519 7.858582 6.573457 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693348 6.532143 7.297860 7.295437 33 H 3.208326 3.720734 4.139539 4.148638 3.684081 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073643 4.119057 36 H 7.340600 8.362500 9.648817 10.072791 9.249941 37 H 8.396417 9.213511 10.584559 11.228030 10.577538 38 H 10.119045 10.709558 12.098315 12.925344 12.451369 39 H 8.205219 8.255504 9.546388 10.677483 10.647598 40 H 5.947668 6.190206 7.534053 8.540791 8.374039 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747330 3.999135 4.938575 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342184 3.676595 4.757594 5.462821 5.243744 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217580 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540430 0.000000 33 H 3.178242 4.167003 0.000000 34 H 4.454983 4.995218 4.973494 0.000000 35 H 2.847067 7.156053 4.840650 3.510245 0.000000 36 H 7.889401 8.763270 8.599356 5.287972 5.220158 37 H 9.196937 8.412298 9.337413 5.700149 6.841039 38 H 11.099468 9.165993 10.966409 7.083935 8.968291 39 H 9.497316 7.428748 9.549978 5.053267 8.104108 40 H 7.176099 6.496417 7.630215 2.797912 5.646975 41 H 3.373200 5.348412 4.263715 3.187859 4.539247 42 H 3.394478 8.085139 4.913425 6.954938 6.080617 43 H 2.138080 8.082290 4.189461 6.579388 4.588606 44 H 2.814836 5.169546 2.701433 3.649625 2.583308 45 H 4.117021 4.605433 3.801082 2.563269 3.028228 46 H 4.265728 7.460500 6.311431 2.700325 3.066392 47 H 4.451313 8.634139 6.903188 3.931024 2.519702 48 H 3.087943 7.944312 5.814547 3.788881 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316323 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311443 4.962058 4.307298 0.000000 40 H 4.771064 4.303482 4.961877 2.474230 0.000000 41 H 8.270446 8.886488 10.179659 7.418604 5.511515 42 H 11.134404 12.310660 13.997354 11.655241 9.560308 43 H 9.753732 11.217345 13.195344 11.605873 9.289111 44 H 6.069642 7.158853 9.114908 8.341700 6.142890 45 H 4.863134 5.577088 7.397425 6.711855 4.630336 46 H 5.841331 6.915518 8.494100 6.413626 4.079720 47 H 5.385963 6.979768 8.879261 7.558829 5.173365 48 H 6.722342 8.141319 9.957484 8.124295 5.738702 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217739 6.094574 1.772025 0.000000 46 H 3.522346 6.416587 6.075765 4.788941 4.429037 47 H 4.923395 6.899970 6.008108 4.936653 4.839936 48 H 3.581986 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218503712 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 3120 760. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 2 cycles NFock= 2 Conv=0.51D-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 -0.000000098 -0.000000055 -0.000000264 2 9 0.000000202 0.000000442 0.000000188 3 9 0.000000348 0.000000711 0.000000212 4 8 0.000000037 0.000000131 0.000000022 5 7 0.000000068 -0.000000007 0.000000425 6 7 0.000000058 -0.000000110 0.000000438 7 7 0.000000234 0.000000076 0.000000701 8 7 -0.000000114 -0.000000117 -0.000000182 9 7 -0.000000487 -0.000001016 -0.000000435 10 6 0.000000059 -0.000000112 0.000000598 11 6 0.000000112 0.000000087 0.000000604 12 6 0.000000142 0.000000085 0.000000236 13 6 0.000000120 0.000000197 0.000000091 14 6 0.000000036 0.000000203 -0.000000118 15 6 0.000000051 0.000000316 -0.000000292 16 6 -0.000000049 -0.000000019 -0.000000197 17 6 -0.000000146 -0.000000290 -0.000000292 18 6 -0.000000135 -0.000000312 -0.000000284 19 6 -0.000000286 -0.000000982 -0.000000263 20 6 -0.000000247 -0.000000439 -0.000000313 21 6 -0.000000349 -0.000000606 -0.000000405 22 6 -0.000000508 -0.000000729 -0.000000300 23 6 -0.000000361 -0.000000742 -0.000000387 24 6 -0.000000293 -0.000000530 -0.000000517 25 6 -0.000000254 -0.000000388 -0.000000319 26 6 0.000000181 0.000000393 0.000000138 27 6 0.000000207 0.000000467 0.000000167 28 6 0.000000271 0.000000660 0.000000232 29 6 0.000000341 0.000000765 0.000000270 30 6 0.000000313 0.000000688 0.000000271 31 6 0.000000257 0.000000513 0.000000184 32 1 0.000000053 -0.000000208 0.000000662 33 1 0.000000230 0.000000276 0.000000594 34 1 -0.000000003 -0.000000003 -0.000000037 35 1 0.000000095 0.000000253 -0.000000071 36 1 -0.000000223 -0.000000391 -0.000000368 37 1 -0.000000306 -0.000000669 -0.000000313 38 1 -0.000000427 -0.000000929 -0.000000339 39 1 -0.000000252 -0.000000544 -0.000000335 40 1 -0.000000163 -0.000000275 -0.000000260 41 1 0.000000172 0.000000386 0.000000117 42 1 0.000000420 0.000000898 0.000000328 43 1 0.000000363 0.000000767 0.000000313 44 1 0.000000116 0.000000122 0.000000307 45 1 -0.000000004 -0.000000065 0.000000183 46 1 0.000000032 0.000000287 -0.000000331 47 1 0.000000055 0.000000344 -0.000000425 48 1 0.000000132 0.000000471 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001016 RMS 0.000000369 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 0.000000202 RMS 0.000000022 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 25 DE= -1.86D-11 DEPred=-1.96D-12 R= 9.50D+00 Trust test= 9.50D+00 RLast= 1.89D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 -1 0 0 Eigenvalues --- 0.00164 0.00224 0.00230 0.00292 0.00404 Eigenvalues --- 0.00784 0.00918 0.01394 0.01488 0.01569 Eigenvalues --- 0.01740 0.01825 0.01891 0.02014 0.02021 Eigenvalues --- 0.02083 0.02093 0.02121 0.02130 0.02135 Eigenvalues --- 0.02144 0.02160 0.02163 0.02187 0.02191 Eigenvalues --- 0.02199 0.02217 0.02227 0.02249 0.02328 Eigenvalues --- 0.02423 0.02446 0.03006 0.03748 0.04209 Eigenvalues --- 0.04499 0.04771 0.05119 0.05272 0.05517 Eigenvalues --- 0.05562 0.05904 0.06408 0.06706 0.07021 Eigenvalues --- 0.07588 0.08004 0.08090 0.09683 0.11976 Eigenvalues --- 0.14230 0.15718 0.15841 0.15966 0.15973 Eigenvalues --- 0.15999 0.16002 0.16004 0.16008 0.16013 Eigenvalues --- 0.16030 0.16083 0.16213 0.16945 0.18099 Eigenvalues --- 0.19085 0.19531 0.20594 0.21750 0.22096 Eigenvalues --- 0.22339 0.22456 0.22925 0.23059 0.23664 Eigenvalues --- 0.23853 0.24417 0.24701 0.24930 0.24935 Eigenvalues --- 0.25001 0.25090 0.25674 0.25770 0.26322 Eigenvalues --- 0.27173 0.28119 0.28796 0.29264 0.29634 Eigenvalues --- 0.31617 0.32087 0.33760 0.34298 0.34408 Eigenvalues --- 0.34507 0.34785 0.34905 0.35264 0.35315 Eigenvalues --- 0.35367 0.35386 0.35434 0.35483 0.35508 Eigenvalues --- 0.35701 0.35850 0.35921 0.36106 0.36387 Eigenvalues --- 0.37450 0.38356 0.40909 0.41844 0.42128 Eigenvalues --- 0.42603 0.43796 0.44813 0.45030 0.45418 Eigenvalues --- 0.46096 0.46250 0.46646 0.47007 0.47246 Eigenvalues --- 0.47474 0.48401 0.48984 0.49556 0.50048 Eigenvalues --- 0.51480 0.51612 0.52820 0.53582 0.57636 Eigenvalues --- 0.63033 0.63704 1.25604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-2.44707447D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.45619 0.18219 0.23817 -0.00194 0.12539 Iteration 1 RMS(Cart)= 0.00000211 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10742 0.00000 0.00000 0.00000 0.00000 2.10742 A5 2.26602 0.00000 0.00000 0.00000 0.00000 2.26602 A6 1.78593 0.00000 0.00000 0.00000 0.00000 1.78593 A7 1.78612 0.00000 0.00000 0.00000 0.00000 1.78612 A8 1.96626 0.00000 0.00000 0.00000 0.00000 1.96626 A9 2.01251 0.00000 0.00000 0.00000 0.00000 2.01251 A10 2.12131 0.00000 0.00000 0.00000 0.00000 2.12131 A11 2.14934 0.00000 0.00000 0.00000 0.00000 2.14934 A12 1.93076 0.00000 0.00000 0.00000 0.00000 1.93076 A13 2.14578 0.00000 0.00000 0.00000 0.00000 2.14578 A14 2.20661 0.00000 0.00000 0.00000 0.00000 2.20661 A15 1.97694 0.00000 0.00000 0.00000 0.00000 1.97694 A16 1.89780 0.00000 0.00000 0.00000 0.00000 1.89780 A17 1.85425 0.00000 0.00000 0.00000 0.00000 1.85425 A18 1.92329 0.00000 0.00000 0.00000 0.00000 1.92329 A19 1.91240 0.00000 0.00000 0.00000 0.00000 1.91240 A20 1.89655 0.00000 0.00000 0.00000 0.00000 1.89655 A21 1.91935 0.00000 0.00000 0.00000 0.00000 1.91935 A22 1.92328 0.00000 0.00000 0.00000 0.00000 1.92328 A23 1.86771 0.00000 0.00000 0.00000 0.00000 1.86771 A24 1.90808 0.00000 0.00000 0.00000 0.00000 1.90808 A25 1.91668 0.00000 0.00000 0.00000 0.00000 1.91668 A26 1.92850 0.00000 0.00000 0.00000 0.00000 1.92850 A27 1.94845 0.00000 0.00000 0.00000 0.00000 1.94845 A28 1.93546 0.00000 0.00000 0.00000 0.00000 1.93546 A29 1.88111 0.00000 0.00000 0.00000 0.00000 1.88111 A30 1.91091 0.00000 0.00000 0.00000 0.00000 1.91091 A31 1.89867 0.00000 0.00000 0.00000 0.00000 1.89867 A32 1.88768 0.00000 0.00000 0.00000 0.00000 1.88768 A33 1.92454 0.00000 0.00000 0.00000 0.00000 1.92454 A34 1.92589 0.00000 0.00000 0.00000 0.00000 1.92589 A35 1.93172 0.00000 0.00000 0.00000 0.00000 1.93172 A36 1.89664 0.00000 0.00000 0.00000 0.00000 1.89664 A37 1.89510 0.00000 0.00000 0.00000 0.00000 1.89510 A38 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A39 1.97966 0.00000 0.00000 0.00000 0.00000 1.97966 A40 2.13636 0.00000 0.00000 0.00000 0.00000 2.13636 A41 2.16682 0.00000 0.00000 0.00000 0.00000 2.16682 A42 1.93154 0.00000 0.00000 0.00000 0.00000 1.93154 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24613 0.00000 0.00000 0.00000 0.00000 2.24613 A45 1.98894 0.00000 0.00000 0.00000 0.00000 1.98894 A46 2.08758 0.00000 0.00000 0.00000 0.00000 2.08758 A47 2.20657 0.00000 0.00000 0.00000 0.00000 2.20657 A48 2.11617 0.00000 0.00000 0.00000 0.00000 2.11617 A49 2.09601 0.00000 0.00000 0.00000 0.00000 2.09601 A50 2.07100 0.00000 0.00000 0.00000 0.00000 2.07100 A51 2.11068 0.00000 0.00000 0.00000 0.00000 2.11068 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 A54 2.09281 0.00000 0.00000 0.00000 0.00000 2.09281 A55 2.09968 0.00000 0.00000 0.00000 0.00000 2.09968 A56 2.09066 0.00000 0.00000 0.00000 0.00000 2.09066 A57 2.09593 0.00000 0.00000 0.00000 0.00000 2.09593 A58 2.09871 0.00000 0.00000 0.00000 0.00000 2.09871 A59 2.08855 0.00000 0.00000 0.00000 0.00000 2.08855 A60 2.09361 0.00000 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3.14042 0.00000 0.00000 0.00000 0.00000 3.14042 D90 0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D92 -3.13063 0.00000 0.00000 0.00000 0.00000 -3.13063 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D102 0.01054 0.00000 0.00000 0.00000 0.00000 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.013491D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976665 7.971532 6.696313 2 9 0 -2.018494 10.810661 2.783614 3 9 0 2.365896 9.377376 -0.103864 4 8 0 1.105027 8.435015 4.443816 5 7 0 1.123708 11.228220 5.091075 6 7 0 2.130127 10.950647 5.964972 7 7 0 2.712756 12.668318 4.597693 8 7 0 -0.485796 7.370571 6.501277 9 7 0 3.756241 4.178930 12.019564 10 6 0 3.052351 11.839158 5.625715 11 6 0 1.495134 12.251167 4.288275 12 6 0 -0.101971 10.449457 5.098643 13 6 0 -0.046144 9.200765 4.159678 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358720 7.096561 3.444799 16 6 0 -1.465619 7.883750 5.808478 17 6 0 -2.189014 7.268235 8.063701 18 6 0 -0.866995 7.020726 7.787238 19 6 0 2.976390 4.663915 11.304649 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346956 10.086577 22 6 0 0.809952 5.769642 10.941102 23 6 0 2.014327 5.259360 10.425835 24 6 0 2.269952 5.339690 9.046895 25 6 0 1.331991 5.916377 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180454 9.302810 1.930699 28 6 0 1.277721 9.732263 0.612942 29 6 0 0.299860 10.510675 0.006812 30 6 0 -0.817101 10.868227 0.761156 31 6 0 -0.911303 10.437782 2.077277 32 1 0 4.000614 11.895633 6.142370 33 1 0 0.856043 12.653546 3.515365 34 1 0 0.961468 8.018490 5.315584 35 1 0 -2.208016 8.957643 4.134827 36 1 0 -2.739575 7.060916 8.969072 37 1 0 -1.032170 6.756583 10.504485 38 1 0 0.615066 5.717872 12.006571 39 1 0 3.199020 4.948100 8.647486 40 1 0 1.528281 5.970795 7.136017 41 1 0 1.965120 8.699849 2.367555 42 1 0 0.413245 10.825843 -1.023926 43 1 0 -1.613736 11.473525 0.343722 44 1 0 -0.931168 11.098351 4.813434 45 1 0 -0.250958 10.125333 6.128966 46 1 0 -0.471253 6.484099 3.617142 47 1 0 -2.246492 6.488028 3.636411 48 1 0 -1.373055 7.401228 2.395892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928281 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684951 4.261027 4.812404 0.000000 5 N 5.476848 3.920735 5.652968 2.867278 0.000000 6 N 5.957291 5.229884 6.273878 3.113383 1.361478 7 N 7.670301 5.396898 5.749370 4.530930 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411421 9 N 9.383648 12.752655 13.264027 9.084887 10.228719 10 C 7.242496 5.903288 6.273728 4.095991 2.092546 11 C 6.641604 4.084684 5.320507 3.839191 1.352355 12 C 4.117831 3.027027 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906064 2.452693 3.873667 15 C 3.735727 3.829753 5.627424 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290077 17 C 1.727649 6.360596 9.586699 5.031466 5.957526 18 C 2.558292 6.381678 8.847309 4.131290 5.379145 19 C 8.222892 11.633546 12.358948 8.049486 9.226648 20 C 4.002802 7.672093 9.556085 4.811513 6.093089 21 C 4.722330 8.767365 10.917983 6.139914 7.094058 22 C 6.099592 9.997830 11.722968 7.028941 8.007330 23 C 6.795235 10.270547 11.311774 6.833460 8.054822 24 C 6.322880 9.356868 10.002425 5.668018 7.185901 25 C 5.004938 8.032282 9.055522 4.528173 6.158311 26 C 5.296173 2.385267 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701135 28 C 7.629376 4.091429 1.350511 4.048243 4.723905 29 C 7.869707 3.629792 2.359051 4.964239 5.200320 30 C 6.948428 2.353082 3.619719 4.814258 4.758627 31 C 5.628819 1.365219 4.076992 3.698265 3.721429 32 H 8.024203 6.977683 6.930322 4.821346 3.134844 33 H 6.835886 3.492084 5.109968 4.326664 2.141509 34 H 4.173428 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301167 6.250067 3.368214 4.143708 36 H 2.459850 7.269142 10.665364 6.094838 6.879698 37 H 4.445148 8.776118 11.443447 6.642022 7.344955 38 H 6.795466 10.859792 12.771844 8.050975 8.857016 39 H 7.147538 9.796789 9.843715 5.849293 7.509653 40 H 4.948821 7.412647 8.045015 3.674163 5.655615 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169270 43 H 7.380850 2.560525 4.520137 5.782299 5.485538 44 H 4.184052 2.320606 6.165404 3.372842 2.077611 45 H 3.519974 3.845158 6.801143 2.745105 2.045309 46 H 4.239202 4.669889 5.501486 2.640856 5.217572 47 H 3.478066 4.411848 6.603946 3.959210 5.995308 48 H 4.624979 3.491583 4.912605 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466277 6.474604 0.000000 9 N 9.228136 11.324431 7.657215 0.000000 10 C 1.324781 1.363693 5.766574 10.002793 0.000000 11 C 2.214922 1.323767 5.713290 11.403791 2.093662 12 C 2.446217 3.618975 3.405033 10.104675 3.486950 13 C 3.325257 4.452787 3.004329 10.072476 4.325628 14 C 4.634393 5.943523 2.489829 10.087710 5.763225 15 C 5.777310 6.996468 3.190476 10.402019 6.834192 16 C 4.728608 6.466600 1.305134 8.920264 6.007554 17 C 6.051430 8.074742 2.313566 7.780663 7.369466 18 C 5.267606 7.408313 1.386145 6.882057 6.576529 19 C 8.291642 10.446207 6.510384 1.163823 9.150966 20 C 5.658235 7.908939 2.472418 5.408220 6.882976 21 C 6.575665 8.837720 3.746576 4.842819 7.753703 22 C 7.303941 9.563014 4.894281 3.517679 8.373812 23 C 7.232114 9.452392 5.109793 2.596452 8.210506 24 C 6.403174 8.584886 4.266004 3.520395 7.386454 25 C 5.565652 7.776388 2.881816 4.846070 6.683277 26 C 4.075057 4.438679 4.467766 11.420941 4.718100 27 C 4.460113 4.559326 5.234513 11.604914 4.856975 28 C 5.554753 5.153444 6.584837 12.926469 5.719808 29 C 6.248450 5.617267 7.256418 14.012273 6.396338 30 C 5.981024 5.515364 6.729960 13.871334 6.291208 31 C 4.962610 4.945866 5.400057 12.641530 5.501438 32 H 2.103138 2.154448 6.382232 9.703022 1.081353 33 H 3.244030 2.149195 6.214985 12.351182 3.152867 34 H 3.222579 5.020287 1.979960 8.215615 4.366403 35 H 5.112825 6.180401 3.329403 10.980781 6.180399 36 H 6.918716 8.959901 3.356399 7.733498 8.219249 37 H 6.942441 9.157690 4.086708 5.645232 8.143604 38 H 8.135003 10.373065 5.852484 3.497927 9.172013 39 H 6.661006 8.731498 4.904330 3.503288 7.525909 40 H 5.150970 7.259675 2.533530 5.658942 6.248319 41 H 4.246732 4.613158 4.986144 10.807780 4.653272 42 H 7.197774 6.347052 8.329218 15.016315 7.225608 43 H 6.774095 6.184039 7.484782 14.777451 7.057301 44 H 3.274047 3.973603 4.116250 11.035330 4.132435 45 H 2.525392 4.194660 2.789709 9.279898 3.755305 46 H 5.677106 7.024525 3.017330 9.684328 6.717649 47 H 6.670230 7.982117 3.476549 10.566078 7.789074 48 H 6.132617 7.020258 4.200281 11.371366 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951966 3.944177 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493606 17 C 7.256473 4.823639 4.854684 3.934710 4.696074 18 C 6.721599 4.423799 4.311097 3.690262 4.370849 19 C 10.439828 9.025703 8.987176 8.955274 9.299903 20 C 7.438149 5.407643 5.327210 4.955405 5.504102 21 C 8.431184 6.458350 6.578574 6.173387 6.797975 22 C 9.313417 7.540995 7.648086 7.373802 7.915707 23 C 9.317970 7.732710 7.684071 7.575041 7.967912 24 C 8.426940 6.879275 6.645080 6.624079 6.901981 25 C 7.447024 5.676601 5.386193 5.259046 5.589739 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788139 3.604897 2.546233 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121213 30 C 4.438414 4.415945 3.863257 4.443428 4.660554 31 C 3.737354 3.127908 2.571984 3.144174 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877945 3.626401 4.925330 5.982495 34 H 4.388133 2.662248 1.936278 2.511470 3.119786 35 H 4.958242 2.754973 2.175641 1.092863 2.158950 36 H 8.171984 5.780950 5.913019 4.970487 5.694349 37 H 8.672888 6.612543 6.870433 6.340419 7.075407 38 H 10.150396 8.403660 8.610544 8.305165 8.893849 39 H 8.674142 7.331832 6.982598 7.097704 7.242709 40 H 6.895926 5.183342 4.665846 4.633539 4.819462 41 H 4.064716 3.846146 2.740037 3.885974 3.844334 42 H 5.605490 6.155726 5.451758 6.197949 6.084153 43 H 5.082253 5.093468 4.710021 5.115111 5.370245 44 H 2.737100 1.090860 2.193513 2.833016 4.250916 45 H 3.310008 1.090330 2.185148 2.740026 4.195873 46 H 6.129940 4.249150 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630809 5.718247 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741068 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811773 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495103 3.729777 1.405545 26 C 3.890375 6.287739 5.803055 10.363441 6.816259 27 C 4.904346 7.287422 6.610522 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816404 29 C 6.608857 9.034455 8.606761 12.999598 9.610163 30 C 5.899419 8.256467 8.010717 12.808174 9.148998 31 C 4.555459 6.893174 6.654464 11.558377 7.815146 32 H 6.788695 7.963405 7.082649 8.944043 7.178698 33 H 5.779225 7.678627 7.276429 11.357950 8.139557 34 H 2.480292 4.247419 3.232318 7.154159 3.836833 35 H 2.122618 4.276741 4.346273 9.834659 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943501 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045026 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979580 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809851 8.705801 13.696056 9.918956 44 H 3.407259 5.178436 5.047242 9.940163 6.171185 45 H 2.569592 3.957558 3.573226 8.187219 4.523414 46 H 2.783836 4.830886 4.223065 8.619575 5.120914 47 H 2.697347 4.495879 4.406376 9.455568 5.593428 48 H 3.447774 5.727787 5.428397 10.284771 6.555263 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094544 9.140381 9.098753 7.984035 6.768640 27 C 8.771747 9.685449 9.445220 8.217881 7.127108 28 C 10.156791 11.072130 10.809363 9.560899 8.492830 29 C 10.913914 11.928801 11.792869 10.599220 9.449976 30 C 10.387154 11.501051 11.527463 10.428235 9.191114 31 C 9.028387 10.164726 10.250551 9.202527 7.934975 32 H 7.957031 8.410465 8.144540 7.376438 6.863461 33 H 9.159927 10.125801 10.186767 9.278440 8.219627 34 H 5.169471 6.060258 5.902202 4.776064 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189264 36 H 2.937159 4.260920 5.288417 5.297550 4.298723 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334400 9.133796 8.762150 7.483126 6.493580 42 H 11.991113 12.995555 12.831455 11.617516 10.489457 43 H 11.110342 12.276523 12.386593 11.333674 10.063851 44 H 7.144347 8.305116 8.617935 7.831445 6.591200 45 H 5.473232 6.576794 6.875485 6.145866 4.950801 46 H 6.480479 7.469426 7.350946 6.189192 4.957525 47 H 6.793491 7.950877 8.109285 7.140748 5.827447 48 H 7.863284 8.969293 8.974517 7.858580 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693347 6.532142 7.297860 7.295437 33 H 3.208324 3.720732 4.139537 4.148636 3.684080 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119057 36 H 7.340600 8.362500 9.648817 10.072790 9.249941 37 H 8.396418 9.213511 10.584559 11.228030 10.577539 38 H 10.119046 10.709558 12.098315 12.925345 12.451370 39 H 8.205219 8.255504 9.546387 10.677482 10.647598 40 H 5.947668 6.190205 7.534051 8.540790 8.374038 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747330 3.999135 4.938575 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342184 3.676595 4.757594 5.462821 5.243743 47 H 4.029583 4.751464 5.664495 5.986618 5.431058 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540430 0.000000 33 H 3.178242 4.167003 0.000000 34 H 4.454983 4.995219 4.973495 0.000000 35 H 2.847067 7.156053 4.840650 3.510245 0.000000 36 H 7.889400 8.763269 8.599355 5.287971 5.220158 37 H 9.196938 8.412300 9.337416 5.700149 6.841040 38 H 11.099470 9.165998 10.966414 7.083936 8.968292 39 H 9.497316 7.428753 9.549980 5.053267 8.104108 40 H 7.176099 6.496419 7.630216 2.797912 5.646974 41 H 3.373200 5.348411 4.263713 3.187859 4.539248 42 H 3.394478 8.085138 4.913424 6.954938 6.080618 43 H 2.138080 8.082290 4.189460 6.579388 4.588606 44 H 2.814836 5.169545 2.701433 3.649625 2.583308 45 H 4.117021 4.605433 3.801082 2.563270 3.028228 46 H 4.265728 7.460500 6.311430 2.700324 3.066392 47 H 4.451313 8.634139 6.903188 3.931023 2.519702 48 H 3.087943 7.944312 5.814546 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311444 4.962058 4.307298 0.000000 40 H 4.771064 4.303481 4.961877 2.474230 0.000000 41 H 8.270446 8.886488 10.179659 7.418603 5.511514 42 H 11.134404 12.310661 13.997355 11.655240 9.560307 43 H 9.753732 11.217347 13.195345 11.605873 9.289111 44 H 6.069641 7.158856 9.114911 8.341702 6.142891 45 H 4.863133 5.577090 7.397428 6.711858 4.630338 46 H 5.841331 6.915517 8.494099 6.413623 4.079718 47 H 5.385964 6.979767 8.879259 7.558826 5.173363 48 H 6.722342 8.141318 9.957483 8.124293 5.738700 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217738 6.094574 1.772025 0.000000 46 H 3.522347 6.416587 6.075764 4.788941 4.429037 47 H 4.923395 6.899970 6.008108 4.936653 4.839936 48 H 3.581987 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218320061 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= -0.000003 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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 3.58D-15 for 3655 3393. Iteration 1 A^-1*A deviation from unit magnitude is 1.03D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 3681 3529. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 3 cycles NFock= 3 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 -0.000000129 -0.000000067 -0.000000251 2 9 0.000000200 0.000000450 0.000000197 3 9 0.000000333 0.000000711 0.000000218 4 8 0.000000031 0.000000125 0.000000041 5 7 0.000000109 0.000000014 0.000000478 6 7 0.000000031 -0.000000085 0.000000375 7 7 0.000000229 0.000000107 0.000000696 8 7 -0.000000117 -0.000000127 -0.000000183 9 7 -0.000000439 -0.000001038 -0.000000385 10 6 0.000000083 -0.000000161 0.000000658 11 6 0.000000073 0.000000042 0.000000567 12 6 0.000000134 0.000000111 0.000000227 13 6 0.000000113 0.000000184 0.000000079 14 6 0.000000048 0.000000216 -0.000000141 15 6 0.000000063 0.000000316 -0.000000294 16 6 0.000000004 -0.000000006 -0.000000174 17 6 -0.000000172 -0.000000310 -0.000000296 18 6 -0.000000144 -0.000000268 -0.000000322 19 6 -0.000000599 -0.000000790 -0.000000560 20 6 -0.000000252 -0.000000446 -0.000000288 21 6 -0.000000295 -0.000000647 -0.000000307 22 6 -0.000000290 -0.000000812 -0.000000383 23 6 -0.000000311 -0.000000773 -0.000000307 24 6 -0.000000306 -0.000000569 -0.000000258 25 6 -0.000000189 -0.000000429 -0.000000305 26 6 0.000000185 0.000000388 0.000000133 27 6 0.000000199 0.000000467 0.000000164 28 6 0.000000283 0.000000653 0.000000232 29 6 0.000000356 0.000000762 0.000000268 30 6 0.000000310 0.000000699 0.000000268 31 6 0.000000259 0.000000500 0.000000194 32 1 0.000000070 -0.000000199 0.000000665 33 1 0.000000238 0.000000275 0.000000600 34 1 -0.000000002 0.000000008 -0.000000050 35 1 0.000000088 0.000000257 -0.000000071 36 1 -0.000000227 -0.000000397 -0.000000374 37 1 -0.000000315 -0.000000659 -0.000000322 38 1 -0.000000435 -0.000000909 -0.000000405 39 1 -0.000000302 -0.000000520 -0.000000343 40 1 -0.000000171 -0.000000272 -0.000000285 41 1 0.000000165 0.000000383 0.000000109 42 1 0.000000419 0.000000901 0.000000325 43 1 0.000000361 0.000000773 0.000000311 44 1 0.000000108 0.000000117 0.000000305 45 1 0.000000002 -0.000000071 0.000000181 46 1 0.000000032 0.000000287 -0.000000330 47 1 0.000000040 0.000000337 -0.000000422 48 1 0.000000131 0.000000476 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001038 RMS 0.000000369 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 0.000000199 RMS 0.000000020 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 19 22 26 Trust test= 0.00D+00 RLast= 5.99D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 -1 0 0 Eigenvalues --- 0.00168 0.00227 0.00235 0.00286 0.00778 Eigenvalues --- 0.00848 0.01098 0.01354 0.01561 0.01719 Eigenvalues --- 0.01747 0.01836 0.01894 0.02009 0.02020 Eigenvalues --- 0.02083 0.02096 0.02114 0.02129 0.02136 Eigenvalues --- 0.02150 0.02161 0.02163 0.02188 0.02194 Eigenvalues --- 0.02212 0.02217 0.02228 0.02250 0.02390 Eigenvalues --- 0.02422 0.02798 0.03000 0.03870 0.04229 Eigenvalues --- 0.04514 0.05056 0.05400 0.05457 0.05535 Eigenvalues --- 0.05558 0.06196 0.06417 0.06668 0.07011 Eigenvalues --- 0.08042 0.08102 0.08225 0.09694 0.12176 Eigenvalues --- 0.14145 0.15391 0.15853 0.15919 0.15983 Eigenvalues --- 0.15995 0.16001 0.16003 0.16005 0.16018 Eigenvalues --- 0.16033 0.16061 0.16215 0.16998 0.18451 Eigenvalues --- 0.19103 0.19209 0.20946 0.21852 0.22074 Eigenvalues --- 0.22436 0.22817 0.23011 0.23635 0.23865 Eigenvalues --- 0.23880 0.24452 0.24664 0.24947 0.25001 Eigenvalues --- 0.25033 0.25648 0.25711 0.26240 0.26382 Eigenvalues --- 0.27404 0.28155 0.28799 0.29420 0.29725 Eigenvalues --- 0.31851 0.32166 0.33833 0.34356 0.34475 Eigenvalues --- 0.34517 0.34688 0.34928 0.35259 0.35322 Eigenvalues --- 0.35390 0.35407 0.35449 0.35484 0.35513 Eigenvalues --- 0.35619 0.35909 0.36042 0.36414 0.36493 Eigenvalues --- 0.37580 0.38603 0.41011 0.41789 0.42569 Eigenvalues --- 0.42634 0.44001 0.44298 0.44829 0.45791 Eigenvalues --- 0.46236 0.46691 0.46782 0.47094 0.47400 Eigenvalues --- 0.48256 0.48791 0.49237 0.50019 0.51137 Eigenvalues --- 0.51561 0.52080 0.53126 0.54455 0.57988 Eigenvalues --- 0.63443 0.64173 1.26268 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.85340368D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.72960 0.47489 -0.06996 -0.07034 -0.06419 Iteration 1 RMS(Cart)= 0.00000114 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65610 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.860552D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976665 7.971531 6.696312 2 9 0 -2.018494 10.810661 2.783614 3 9 0 2.365896 9.377376 -0.103865 4 8 0 1.105027 8.435015 4.443815 5 7 0 1.123708 11.228219 5.091075 6 7 0 2.130127 10.950646 5.964973 7 7 0 2.712757 12.668317 4.597695 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756242 4.178932 12.019565 10 6 0 3.052351 11.839156 5.625716 11 6 0 1.495135 12.251166 4.288276 12 6 0 -0.101971 10.449457 5.098643 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358721 7.096560 3.444799 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189014 7.268234 8.063700 18 6 0 -0.866995 7.020726 7.787238 19 6 0 2.976390 4.663917 11.304650 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346958 10.086577 22 6 0 0.809953 5.769644 10.941102 23 6 0 2.014328 5.259361 10.425836 24 6 0 2.269952 5.339690 9.046895 25 6 0 1.331991 5.916376 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180454 9.302810 1.930699 28 6 0 1.277721 9.732264 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817101 10.868228 0.761156 31 6 0 -0.911303 10.437782 2.077277 32 1 0 4.000614 11.895630 6.142371 33 1 0 0.856044 12.653546 3.515366 34 1 0 0.961468 8.018490 5.315584 35 1 0 -2.208016 8.957642 4.134826 36 1 0 -2.739575 7.060915 8.969071 37 1 0 -1.032169 6.756585 10.504485 38 1 0 0.615068 5.717876 12.006571 39 1 0 3.199019 4.948099 8.647486 40 1 0 1.528281 5.970793 7.136017 41 1 0 1.965120 8.699848 2.367555 42 1 0 0.413245 10.825844 -1.023926 43 1 0 -1.613736 11.473526 0.343723 44 1 0 -0.931168 11.098351 4.813434 45 1 0 -0.250959 10.125332 6.128966 46 1 0 -0.471253 6.484099 3.617141 47 1 0 -2.246492 6.488027 3.636410 48 1 0 -1.373055 7.401228 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928282 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684951 4.261027 4.812404 0.000000 5 N 5.476848 3.920736 5.652968 2.867278 0.000000 6 N 5.957290 5.229885 6.273878 3.113382 1.361478 7 N 7.670301 5.396898 5.749371 4.530929 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411420 9 N 9.383648 12.752654 13.264027 9.084886 10.228716 10 C 7.242496 5.903289 6.273729 4.095991 2.092546 11 C 6.641604 4.084685 5.320507 3.839190 1.352355 12 C 4.117831 3.027027 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906064 2.452693 3.873667 15 C 3.735727 3.829753 5.627424 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290077 17 C 1.727649 6.360596 9.586699 5.031466 5.957526 18 C 2.558292 6.381678 8.847309 4.131290 5.379144 19 C 8.222892 11.633545 12.358948 8.049486 9.226646 20 C 4.002802 7.672093 9.556085 4.811513 6.093088 21 C 4.722330 8.767364 10.917983 6.139914 7.094056 22 C 6.099592 9.997829 11.722968 7.028940 8.007327 23 C 6.795235 10.270547 11.311774 6.833460 8.054820 24 C 6.322880 9.356868 10.002426 5.668018 7.185900 25 C 5.004938 8.032283 9.055523 4.528174 6.158310 26 C 5.296173 2.385267 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701135 28 C 7.629376 4.091429 1.350511 4.048243 4.723905 29 C 7.869707 3.629792 2.359051 4.964239 5.200320 30 C 6.948428 2.353082 3.619719 4.814258 4.758627 31 C 5.628819 1.365219 4.076992 3.698265 3.721430 32 H 8.024203 6.977684 6.930322 4.821346 3.134844 33 H 6.835887 3.492085 5.109968 4.326663 2.141509 34 H 4.173428 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301167 6.250067 3.368214 4.143708 36 H 2.459850 7.269142 10.665364 6.094838 6.879697 37 H 4.445148 8.776116 11.443446 6.642021 7.344952 38 H 6.795466 10.859790 12.771844 8.050974 8.857013 39 H 7.147538 9.796789 9.843716 5.849294 7.509653 40 H 4.948821 7.412648 8.045016 3.674164 5.655616 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169271 43 H 7.380850 2.560525 4.520137 5.782299 5.485539 44 H 4.184052 2.320606 6.165404 3.372842 2.077611 45 H 3.519974 3.845158 6.801143 2.745105 2.045309 46 H 4.239202 4.669889 5.501486 2.640856 5.217572 47 H 3.478065 4.411848 6.603946 3.959210 5.995308 48 H 4.624979 3.491584 4.912605 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474603 0.000000 9 N 9.228133 11.324428 7.657215 0.000000 10 C 1.324781 1.363693 5.766573 10.002790 0.000000 11 C 2.214922 1.323767 5.713289 11.403788 2.093662 12 C 2.446217 3.618975 3.405032 10.104674 3.486950 13 C 3.325257 4.452787 3.004329 10.072476 4.325628 14 C 4.634393 5.943523 2.489829 10.087710 5.763225 15 C 5.777310 6.996468 3.190476 10.402020 6.834191 16 C 4.728608 6.466599 1.305134 8.920263 6.007554 17 C 6.051429 8.074742 2.313566 7.780663 7.369465 18 C 5.267605 7.408312 1.386145 6.882057 6.576528 19 C 8.291639 10.446203 6.510384 1.163823 9.150963 20 C 5.658233 7.908937 2.472418 5.408220 6.882974 21 C 6.575662 8.837717 3.746576 4.842819 7.753700 22 C 7.303937 9.563010 4.894280 3.517679 8.373808 23 C 7.232111 9.452389 5.109793 2.596452 8.210502 24 C 6.403173 8.584884 4.266005 3.520395 7.386452 25 C 5.565651 7.776387 2.881816 4.846070 6.683275 26 C 4.075058 4.438679 4.467766 11.420940 4.718100 27 C 4.460113 4.559327 5.234513 11.604914 4.856975 28 C 5.554753 5.153444 6.584837 12.926469 5.719808 29 C 6.248450 5.617267 7.256418 14.012273 6.396339 30 C 5.981024 5.515364 6.729960 13.871334 6.291208 31 C 4.962610 4.945867 5.400057 12.641529 5.501438 32 H 2.103138 2.154448 6.382230 9.703018 1.081353 33 H 3.244030 2.149195 6.214985 12.351179 3.152867 34 H 3.222578 5.020286 1.979960 8.215615 4.366402 35 H 5.112825 6.180401 3.329403 10.980781 6.180399 36 H 6.918715 8.959900 3.356399 7.733497 8.219248 37 H 6.942437 9.157686 4.086707 5.645232 8.143600 38 H 8.134999 10.373060 5.852484 3.497927 9.172009 39 H 6.661005 8.731497 4.904330 3.503288 7.525908 40 H 5.150971 7.259675 2.533531 5.658942 6.248319 41 H 4.246732 4.613158 4.986144 10.807780 4.653272 42 H 7.197775 6.347053 8.329218 15.016315 7.225609 43 H 6.774095 6.184039 7.484782 14.777451 7.057302 44 H 3.274047 3.973604 4.116250 11.035329 4.132435 45 H 2.525392 4.194660 2.789709 9.279897 3.755305 46 H 5.677106 7.024525 3.017330 9.684329 6.717648 47 H 6.670230 7.982117 3.476549 10.566079 7.789073 48 H 6.132617 7.020258 4.200281 11.371366 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951966 3.944177 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493606 17 C 7.256472 4.823639 4.854684 3.934710 4.696074 18 C 6.721598 4.423799 4.311097 3.690262 4.370849 19 C 10.439825 9.025702 8.987176 8.955274 9.299903 20 C 7.438148 5.407642 5.327209 4.955405 5.504102 21 C 8.431181 6.458348 6.578574 6.173386 6.797976 22 C 9.313414 7.540993 7.648085 7.373801 7.915707 23 C 9.317968 7.732709 7.684071 7.575041 7.967913 24 C 8.426938 6.879275 6.645080 6.624079 6.901981 25 C 7.447023 5.676601 5.386193 5.259046 5.589739 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788139 3.604897 2.546233 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660554 31 C 3.737354 3.127908 2.571984 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877945 3.626401 4.925330 5.982495 34 H 4.388132 2.662248 1.936278 2.511470 3.119786 35 H 4.958242 2.754973 2.175641 1.092863 2.158950 36 H 8.171983 5.780950 5.913019 4.970487 5.694349 37 H 8.672885 6.612541 6.870432 6.340419 7.075408 38 H 10.150393 8.403658 8.610543 8.305165 8.893850 39 H 8.674141 7.331832 6.982598 7.097705 7.242710 40 H 6.895927 5.183342 4.665847 4.633539 4.819463 41 H 4.064715 3.846146 2.740037 3.885974 3.844334 42 H 5.605490 6.155726 5.451758 6.197949 6.084153 43 H 5.082254 5.093468 4.710021 5.115111 5.370245 44 H 2.737100 1.090860 2.193513 2.833016 4.250916 45 H 3.310008 1.090330 2.185148 2.740026 4.195873 46 H 6.129940 4.249150 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630808 5.718246 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741067 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811773 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495103 3.729777 1.405545 26 C 3.890375 6.287739 5.803055 10.363441 6.816259 27 C 4.904346 7.287422 6.610522 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816404 29 C 6.608857 9.034455 8.606761 12.999598 9.610162 30 C 5.899419 8.256467 8.010717 12.808173 9.148998 31 C 4.555459 6.893174 6.654464 11.558377 7.815146 32 H 6.788695 7.963404 7.082647 8.944039 7.178696 33 H 5.779225 7.678627 7.276429 11.357948 8.139556 34 H 2.480292 4.247419 3.232318 7.154159 3.836833 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943500 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045025 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979580 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809851 8.705801 13.696056 9.918955 44 H 3.407259 5.178436 5.047242 9.940162 6.171185 45 H 2.569592 3.957558 3.573226 8.187218 4.523414 46 H 2.783835 4.830886 4.223066 8.619576 5.120915 47 H 2.697347 4.495879 4.406376 9.455569 5.593429 48 H 3.447774 5.727787 5.428397 10.284772 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094543 9.140381 9.098752 7.984036 6.768641 27 C 8.771746 9.685448 9.445220 8.217882 7.127108 28 C 10.156790 11.072130 10.809363 9.560899 8.492830 29 C 10.913913 11.928801 11.792869 10.599220 9.449976 30 C 10.387153 11.501050 11.527463 10.428235 9.191114 31 C 9.028386 10.164725 10.250551 9.202527 7.934976 32 H 7.957027 8.410460 8.144536 7.376436 6.863460 33 H 9.159925 10.125798 10.186765 9.278440 8.219626 34 H 5.169470 6.060258 5.902201 4.776064 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189265 36 H 2.937159 4.260920 5.288417 5.297550 4.298722 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334399 9.133796 8.762150 7.483126 6.493580 42 H 11.991113 12.995554 12.831455 11.617516 10.489457 43 H 11.110341 12.276522 12.386593 11.333675 10.063852 44 H 7.144346 8.305115 8.617934 7.831445 6.591200 45 H 5.473231 6.576793 6.875484 6.145866 4.950801 46 H 6.480479 7.469427 7.350946 6.189193 4.957525 47 H 6.793492 7.950878 8.109285 7.140749 5.827448 48 H 7.863284 8.969294 8.974518 7.858581 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693348 6.532143 7.297860 7.295437 33 H 3.208324 3.720732 4.139537 4.148636 3.684080 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119057 36 H 7.340600 8.362500 9.648817 10.072790 9.249941 37 H 8.396417 9.213510 10.584558 11.228029 10.577538 38 H 10.119045 10.709557 12.098314 12.925344 12.451369 39 H 8.205219 8.255504 9.546388 10.677483 10.647599 40 H 5.947669 6.190206 7.534052 8.540791 8.374039 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747330 3.999135 4.938574 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342184 3.676595 4.757594 5.462821 5.243743 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540431 0.000000 33 H 3.178242 4.167003 0.000000 34 H 4.454983 4.995218 4.973494 0.000000 35 H 2.847067 7.156053 4.840650 3.510245 0.000000 36 H 7.889400 8.763268 8.599355 5.287971 5.220158 37 H 9.196937 8.412296 9.337413 5.700148 6.841039 38 H 11.099469 9.165993 10.966411 7.083935 8.968291 39 H 9.497317 7.428752 9.549980 5.053268 8.104108 40 H 7.176100 6.496419 7.630216 2.797913 5.646975 41 H 3.373200 5.348411 4.263712 3.187859 4.539247 42 H 3.394478 8.085139 4.913424 6.954938 6.080618 43 H 2.138080 8.082291 4.189461 6.579388 4.588606 44 H 2.814836 5.169545 2.701433 3.649625 2.583308 45 H 4.117021 4.605433 3.801083 2.563270 3.028228 46 H 4.265728 7.460499 6.311430 2.700324 3.066392 47 H 4.451313 8.634139 6.903188 3.931024 2.519702 48 H 3.087943 7.944312 5.814547 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311443 4.962058 4.307298 0.000000 40 H 4.771064 4.303481 4.961877 2.474230 0.000000 41 H 8.270446 8.886487 10.179658 7.418603 5.511515 42 H 11.134404 12.310660 13.997354 11.655241 9.560308 43 H 9.753732 11.217345 13.195344 11.605874 9.289111 44 H 6.069641 7.158854 9.114909 8.341703 6.142892 45 H 4.863133 5.577088 7.397426 6.711858 4.630339 46 H 5.841332 6.915517 8.494099 6.413624 4.079718 47 H 5.385964 6.979768 8.879260 7.558827 5.173364 48 H 6.722342 8.141318 9.957484 8.124294 5.738701 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217738 6.094574 1.772025 0.000000 46 H 3.522346 6.416587 6.075764 4.788941 4.429037 47 H 4.923395 6.899970 6.008108 4.936653 4.839935 48 H 3.581987 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218804579 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.chk" B after Tr= 0.000002 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3266 383. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3692 3599. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 1 cycles NFock= 1 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 -0.000000248 -0.000000059 -0.000000164 2 9 0.000000161 0.000000465 0.000000208 3 9 0.000000287 0.000000731 0.000000249 4 8 0.000000008 0.000000131 0.000000066 5 7 0.000000306 -0.000000075 0.000000625 6 7 -0.000000101 -0.000000004 0.000000228 7 7 0.000000312 0.000000222 0.000000609 8 7 -0.000000083 -0.000000176 -0.000000066 9 7 -0.000000562 -0.000000995 -0.000000490 10 6 -0.000000005 -0.000000293 0.000000757 11 6 -0.000000036 -0.000000017 0.000000594 12 6 0.000000174 0.000000150 0.000000243 13 6 0.000000158 0.000000187 0.000000058 14 6 0.000000081 0.000000223 -0.000000256 15 6 0.000000085 0.000000322 -0.000000304 16 6 0.000000136 -0.000000068 -0.000000051 17 6 -0.000000153 -0.000000305 -0.000000265 18 6 -0.000000185 -0.000000187 -0.000000574 19 6 -0.000000322 -0.000000937 -0.000000340 20 6 -0.000000372 -0.000000414 -0.000000141 21 6 -0.000000244 -0.000000688 -0.000000256 22 6 -0.000000403 -0.000000778 -0.000000448 23 6 -0.000000482 -0.000000703 -0.000000253 24 6 -0.000000203 -0.000000590 -0.000000274 25 6 -0.000000221 -0.000000369 -0.000000433 26 6 0.000000255 0.000000343 0.000000139 27 6 0.000000183 0.000000493 0.000000156 28 6 0.000000349 0.000000597 0.000000272 29 6 0.000000410 0.000000738 0.000000230 30 6 0.000000270 0.000000725 0.000000223 31 6 0.000000263 0.000000466 0.000000270 32 1 0.000000117 -0.000000172 0.000000672 33 1 0.000000217 0.000000296 0.000000558 34 1 -0.000000014 0.000000017 -0.000000073 35 1 0.000000041 0.000000282 -0.000000079 36 1 -0.000000220 -0.000000387 -0.000000409 37 1 -0.000000289 -0.000000687 -0.000000351 38 1 -0.000000425 -0.000000935 -0.000000427 39 1 -0.000000242 -0.000000534 -0.000000370 40 1 -0.000000155 -0.000000255 -0.000000311 41 1 0.000000144 0.000000406 0.000000097 42 1 0.000000411 0.000000909 0.000000305 43 1 0.000000333 0.000000788 0.000000294 44 1 0.000000084 0.000000126 0.000000291 45 1 0.000000002 -0.000000078 0.000000172 46 1 0.000000040 0.000000288 -0.000000320 47 1 0.000000010 0.000000320 -0.000000411 48 1 0.000000128 0.000000482 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000995 RMS 0.000000376 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 0.000000238 RMS 0.000000045 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 27 Trust test= 0.00D+00 RLast= 3.17D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 -1 0 0 Eigenvalues --- 0.00098 0.00227 0.00265 0.00336 0.00779 Eigenvalues --- 0.00913 0.01052 0.01358 0.01565 0.01666 Eigenvalues --- 0.01746 0.01883 0.01906 0.02017 0.02029 Eigenvalues --- 0.02083 0.02098 0.02117 0.02134 0.02144 Eigenvalues --- 0.02151 0.02161 0.02164 0.02188 0.02194 Eigenvalues --- 0.02217 0.02220 0.02234 0.02254 0.02410 Eigenvalues --- 0.02423 0.02987 0.03214 0.04130 0.04201 Eigenvalues --- 0.04514 0.05065 0.05262 0.05497 0.05545 Eigenvalues --- 0.05671 0.06308 0.06540 0.06785 0.06921 Eigenvalues --- 0.07928 0.08078 0.08362 0.09723 0.12067 Eigenvalues --- 0.13962 0.15094 0.15879 0.15914 0.15989 Eigenvalues --- 0.15994 0.16002 0.16005 0.16011 0.16014 Eigenvalues --- 0.16029 0.16097 0.16231 0.17044 0.18415 Eigenvalues --- 0.18977 0.19378 0.21234 0.21720 0.22063 Eigenvalues --- 0.22264 0.22735 0.22986 0.23606 0.23659 Eigenvalues --- 0.23889 0.24522 0.24622 0.24994 0.24999 Eigenvalues --- 0.25049 0.25579 0.25700 0.26216 0.26835 Eigenvalues --- 0.27536 0.28143 0.28923 0.29635 0.30276 Eigenvalues --- 0.31716 0.32164 0.33829 0.34129 0.34405 Eigenvalues --- 0.34491 0.34669 0.34910 0.35092 0.35357 Eigenvalues --- 0.35384 0.35423 0.35442 0.35498 0.35508 Eigenvalues --- 0.35664 0.35912 0.36183 0.36344 0.36544 Eigenvalues --- 0.37429 0.38898 0.40931 0.41996 0.42427 Eigenvalues --- 0.42858 0.43730 0.44154 0.44818 0.45803 Eigenvalues --- 0.46157 0.46450 0.46999 0.47197 0.47394 Eigenvalues --- 0.47808 0.48344 0.49093 0.49653 0.51011 Eigenvalues --- 0.51487 0.52197 0.53157 0.56447 0.61045 Eigenvalues --- 0.63562 0.68280 1.25859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.23281326D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.09221 0.62897 0.37273 -0.03287 -0.06104 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65609 0.00000 0.00000 0.00000 0.00000 2.65610 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 2.08107 A81 2.08164 0.00000 0.00000 0.00000 0.00000 2.08164 A82 2.04986 0.00000 0.00000 0.00000 0.00000 2.04986 A83 2.15168 0.00000 0.00000 0.00000 0.00000 2.15168 A84 3.14025 0.00000 0.00000 0.00000 0.00000 3.14025 A85 3.14345 0.00000 0.00000 0.00000 0.00000 3.14345 D1 0.00039 0.00000 0.00000 0.00000 0.00000 0.00039 D2 3.11521 0.00000 0.00000 0.00000 0.00000 3.11521 D3 0.00642 0.00000 0.00000 0.00000 0.00000 0.00642 D4 -3.11189 0.00000 0.00000 0.00000 0.00000 -3.11189 D5 1.23047 0.00000 0.00000 0.00000 0.00000 1.23047 D6 -0.87415 0.00000 0.00000 0.00000 0.00000 -0.87415 D7 -2.97165 0.00000 0.00000 0.00000 0.00000 -2.97165 D8 0.00138 0.00000 0.00000 0.00000 0.00000 0.00138 D9 3.11952 0.00000 0.00000 0.00000 0.00000 3.11952 D10 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D11 -3.13575 0.00000 0.00000 0.00000 0.00000 -3.13575 D12 -3.11800 0.00000 0.00000 0.00000 0.00000 -3.11800 D13 0.03210 0.00000 0.00000 0.00000 0.00000 0.03210 D14 -1.56358 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -2.10916 D53 1.04747 0.00000 0.00000 0.00000 0.00000 1.04747 D54 1.00657 0.00000 0.00000 0.00000 0.00000 1.00657 D55 3.10198 0.00000 0.00000 0.00000 0.00000 3.10198 D56 -1.09067 0.00000 0.00000 0.00000 0.00000 -1.09067 D57 -1.14343 0.00000 0.00000 0.00000 0.00000 -1.14343 D58 0.95198 0.00000 0.00000 0.00000 0.00000 0.95198 D59 3.04252 0.00000 0.00000 0.00000 0.00000 3.04252 D60 3.08022 0.00000 0.00000 0.00000 0.00000 3.08022 D61 -1.10755 0.00000 0.00000 0.00000 0.00000 -1.10755 D62 0.98299 0.00000 0.00000 0.00000 0.00000 0.98299 D63 2.35643 0.00000 0.00000 0.00000 0.00000 2.35643 D64 -0.81485 0.00000 0.00000 0.00000 0.00000 -0.81485 D65 -1.76910 0.00000 0.00000 0.00000 0.00000 -1.76910 D66 1.34281 0.00000 0.00000 0.00000 0.00000 1.34281 D67 0.29729 0.00000 0.00000 0.00000 0.00000 0.29729 D68 -2.87399 0.00000 0.00000 0.00000 0.00000 -2.87399 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 -3.13881 0.00000 0.00000 0.00000 0.00000 -3.13881 D71 3.10410 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0.00163 0.00000 0.00000 0.00000 0.00000 0.00163 D91 0.00816 0.00000 0.00000 0.00000 0.00000 0.00816 D92 -3.13063 0.00000 0.00000 0.00000 0.00000 -3.13063 D93 3.13984 0.00000 0.00000 0.00000 0.00000 3.13984 D94 0.00114 0.00000 0.00000 0.00000 0.00000 0.00114 D95 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D96 3.13993 0.00000 0.00000 0.00000 0.00000 3.13993 D97 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D98 -3.13396 0.00000 0.00000 0.00000 0.00000 -3.13396 D99 3.13846 0.00000 0.00000 0.00000 0.00000 3.13846 D100 0.00471 0.00000 0.00000 0.00000 0.00000 0.00471 D101 -3.12820 0.00000 0.00000 0.00000 0.00000 -3.12820 D102 0.01054 0.00000 0.00000 0.00000 0.00000 0.01054 D103 -0.00080 0.00000 0.00000 0.00000 0.00000 -0.00080 D104 3.13793 0.00000 0.00000 0.00000 0.00000 3.13793 D105 -0.01176 0.00000 0.00000 0.00000 0.00000 -0.01176 D106 3.12801 0.00000 0.00000 0.00000 0.00000 3.12801 D107 -3.13883 0.00000 0.00000 0.00000 0.00000 -3.13883 D108 0.00093 0.00000 0.00000 0.00000 0.00000 0.00093 D109 -3.14112 0.00000 0.00000 0.00000 0.00000 -3.14112 D110 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D111 0.00335 0.00000 0.00000 0.00000 0.00000 0.00335 D112 -3.13854 0.00000 0.00000 0.00000 0.00000 -3.13854 D113 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D114 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D115 0.00037 0.00000 0.00000 0.00000 0.00000 0.00037 D116 3.14120 0.00000 0.00000 0.00000 0.00000 3.14120 D117 -0.00025 0.00000 0.00000 0.00000 0.00000 -0.00025 D118 -3.14088 0.00000 0.00000 0.00000 0.00000 -3.14088 D119 -3.14108 0.00000 0.00000 0.00000 0.00000 -3.14108 D120 0.00148 0.00000 0.00000 0.00000 0.00000 0.00148 D121 3.13939 0.00000 0.00000 0.00000 0.00000 3.13939 D122 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D123 -0.00315 0.00000 0.00000 0.00000 0.00000 -0.00315 D124 3.14024 0.00000 0.00000 0.00000 0.00000 3.14024 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.554733D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7548 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7276 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3652 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3505 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4115 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9768 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3615 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3524 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4522 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3248 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3051 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3861 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1638 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0814 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0806 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5633 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0909 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0903 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5769 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5429 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5107 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0929 -DE/DX = 0.0 ! ! R26 R(15,46) 1.092 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0932 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0924 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3731 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0797 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4739 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4326 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4063 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4055 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0847 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4058 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0844 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4047 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3891 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0845 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0834 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3994 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3992 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3894 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3891 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3944 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3879 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0841 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.2837 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.9262 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.404 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.7463 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.8331 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3263 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3369 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6586 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.3083 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5423 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1478 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6243 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9442 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4295 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.2704 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.7362 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.2408 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.1963 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5725 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6646 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.9709 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.196 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.012 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.3247 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8179 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.4949 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.6378 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8935 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7799 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.487 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.786 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1561 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.2681 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3455 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6792 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6696 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.5811 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2337 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4262 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.4047 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.1499 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.669 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6213 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.6937 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9581 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6096 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4271 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2477 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.0923 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6597 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9331 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1533 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9047 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.9093 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3026 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7859 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0879 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.2471 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6648 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9553 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.788 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2565 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.875 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3028 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8207 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.5304 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6105 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8538 -DE/DX = 0.0 ! ! A69 A(26,27,28) 120.0001 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.6983 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.3014 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5933 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8733 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5334 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1328 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.2853 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5819 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1975 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5658 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2368 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.269 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4485 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2824 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.923 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.1064 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0225 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4885 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3678 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.2982 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.5008 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -50.0853 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -170.2627 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0793 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.7353 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.1525 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.665 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.6483 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.8392 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -89.5868 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 147.5451 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 30.751 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 88.7624 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -34.1057 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -150.8998 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0165 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5747 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1042 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6545 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1497 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.6412 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.408 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8431 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7095 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9356 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 52.0211 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 173.1314 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -65.4852 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 174.0779 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -64.8118 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 56.5716 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -66.4043 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 54.7059 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.0893 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.2484 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 62.1343 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.6571 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.7781 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -58.8391 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.3695 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.8053 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -179.8119 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.6033 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.86 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.9986 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.4751 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.6635 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.846 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0154 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.6722 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.7302 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4906 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.5137 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.5444 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3236 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.4838 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.4581 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3211 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.0132 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6876 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.3617 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 76.9375 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.0332 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.6676 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6771 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8408 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.8521 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.3117 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 164.8074 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.3677 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -16.0715 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 163.7533 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.211 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.8845 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.6163 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.2882 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.3838 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.1691 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.4456 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9985 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3509 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8135 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.5671 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8956 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.9328 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0937 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4674 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.3718 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.8994 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.0656 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2617 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9045 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0123 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5629 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8208 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2701 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2325 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6036 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0458 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.7903 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.6736 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.2219 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8419 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0536 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9728 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0102 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.192 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.8249 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.996 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0395 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.021 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9776 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0144 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9593 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9704 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0847 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8736 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0236 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1802 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.976665 7.971531 6.696312 2 9 0 -2.018494 10.810661 2.783614 3 9 0 2.365896 9.377376 -0.103865 4 8 0 1.105027 8.435015 4.443815 5 7 0 1.123708 11.228219 5.091075 6 7 0 2.130127 10.950646 5.964973 7 7 0 2.712757 12.668317 4.597695 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756242 4.178932 12.019565 10 6 0 3.052351 11.839156 5.625716 11 6 0 1.495135 12.251166 4.288276 12 6 0 -0.101971 10.449457 5.098643 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358721 7.096560 3.444799 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189014 7.268234 8.063700 18 6 0 -0.866995 7.020726 7.787238 19 6 0 2.976390 4.663917 11.304650 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346958 10.086577 22 6 0 0.809953 5.769644 10.941102 23 6 0 2.014328 5.259361 10.425836 24 6 0 2.269952 5.339690 9.046895 25 6 0 1.331991 5.916376 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180454 9.302810 1.930699 28 6 0 1.277721 9.732264 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817101 10.868228 0.761156 31 6 0 -0.911303 10.437782 2.077277 32 1 0 4.000614 11.895630 6.142371 33 1 0 0.856044 12.653546 3.515366 34 1 0 0.961468 8.018490 5.315584 35 1 0 -2.208016 8.957642 4.134826 36 1 0 -2.739575 7.060915 8.969071 37 1 0 -1.032169 6.756585 10.504485 38 1 0 0.615068 5.717876 12.006571 39 1 0 3.199019 4.948099 8.647486 40 1 0 1.528281 5.970793 7.136017 41 1 0 1.965120 8.699848 2.367555 42 1 0 0.413245 10.825844 -1.023926 43 1 0 -1.613736 11.473526 0.343723 44 1 0 -0.931168 11.098351 4.813434 45 1 0 -0.250959 10.125332 6.128966 46 1 0 -0.471253 6.484099 3.617141 47 1 0 -2.246492 6.488027 3.636410 48 1 0 -1.373055 7.401228 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928282 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684951 4.261027 4.812404 0.000000 5 N 5.476848 3.920736 5.652968 2.867278 0.000000 6 N 5.957290 5.229885 6.273878 3.113382 1.361478 7 N 7.670301 5.396898 5.749371 4.530929 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411420 9 N 9.383648 12.752654 13.264027 9.084886 10.228716 10 C 7.242496 5.903289 6.273729 4.095991 2.092546 11 C 6.641604 4.084685 5.320507 3.839190 1.352355 12 C 4.117831 3.027027 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906064 2.452693 3.873667 15 C 3.735727 3.829753 5.627424 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290077 17 C 1.727649 6.360596 9.586699 5.031466 5.957526 18 C 2.558292 6.381678 8.847309 4.131290 5.379144 19 C 8.222892 11.633545 12.358948 8.049486 9.226646 20 C 4.002802 7.672093 9.556085 4.811513 6.093088 21 C 4.722330 8.767364 10.917983 6.139914 7.094056 22 C 6.099592 9.997829 11.722968 7.028940 8.007327 23 C 6.795235 10.270547 11.311774 6.833460 8.054820 24 C 6.322880 9.356868 10.002426 5.668018 7.185900 25 C 5.004938 8.032283 9.055523 4.528174 6.158310 26 C 5.296173 2.385267 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701135 28 C 7.629376 4.091429 1.350511 4.048243 4.723905 29 C 7.869707 3.629792 2.359051 4.964239 5.200320 30 C 6.948428 2.353082 3.619719 4.814258 4.758627 31 C 5.628819 1.365219 4.076992 3.698265 3.721430 32 H 8.024203 6.977684 6.930322 4.821346 3.134844 33 H 6.835887 3.492085 5.109968 4.326663 2.141509 34 H 4.173428 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301167 6.250067 3.368214 4.143708 36 H 2.459850 7.269142 10.665364 6.094838 6.879697 37 H 4.445148 8.776116 11.443446 6.642021 7.344952 38 H 6.795466 10.859790 12.771844 8.050974 8.857013 39 H 7.147538 9.796789 9.843716 5.849294 7.509653 40 H 4.948821 7.412648 8.045016 3.674164 5.655616 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169271 43 H 7.380850 2.560525 4.520137 5.782299 5.485539 44 H 4.184052 2.320606 6.165404 3.372842 2.077611 45 H 3.519974 3.845158 6.801143 2.745105 2.045309 46 H 4.239202 4.669889 5.501486 2.640856 5.217572 47 H 3.478065 4.411848 6.603946 3.959210 5.995308 48 H 4.624979 3.491584 4.912605 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474603 0.000000 9 N 9.228133 11.324428 7.657215 0.000000 10 C 1.324781 1.363693 5.766573 10.002790 0.000000 11 C 2.214922 1.323767 5.713289 11.403788 2.093662 12 C 2.446217 3.618975 3.405032 10.104674 3.486950 13 C 3.325257 4.452787 3.004329 10.072476 4.325628 14 C 4.634393 5.943523 2.489829 10.087710 5.763225 15 C 5.777310 6.996468 3.190476 10.402020 6.834191 16 C 4.728608 6.466599 1.305134 8.920263 6.007554 17 C 6.051429 8.074742 2.313566 7.780663 7.369465 18 C 5.267605 7.408312 1.386145 6.882057 6.576528 19 C 8.291639 10.446203 6.510384 1.163823 9.150963 20 C 5.658233 7.908937 2.472418 5.408220 6.882974 21 C 6.575662 8.837717 3.746576 4.842819 7.753700 22 C 7.303937 9.563010 4.894280 3.517679 8.373808 23 C 7.232111 9.452389 5.109793 2.596452 8.210502 24 C 6.403173 8.584884 4.266005 3.520395 7.386452 25 C 5.565651 7.776387 2.881816 4.846070 6.683275 26 C 4.075058 4.438679 4.467766 11.420940 4.718100 27 C 4.460113 4.559327 5.234513 11.604914 4.856975 28 C 5.554753 5.153444 6.584837 12.926469 5.719808 29 C 6.248450 5.617267 7.256418 14.012273 6.396339 30 C 5.981024 5.515364 6.729960 13.871334 6.291208 31 C 4.962610 4.945867 5.400057 12.641529 5.501438 32 H 2.103138 2.154448 6.382230 9.703018 1.081353 33 H 3.244030 2.149195 6.214985 12.351179 3.152867 34 H 3.222578 5.020286 1.979960 8.215615 4.366402 35 H 5.112825 6.180401 3.329403 10.980781 6.180399 36 H 6.918715 8.959900 3.356399 7.733497 8.219248 37 H 6.942437 9.157686 4.086707 5.645232 8.143600 38 H 8.134999 10.373060 5.852484 3.497927 9.172009 39 H 6.661005 8.731497 4.904330 3.503288 7.525908 40 H 5.150971 7.259675 2.533531 5.658942 6.248319 41 H 4.246732 4.613158 4.986144 10.807780 4.653272 42 H 7.197775 6.347053 8.329218 15.016315 7.225609 43 H 6.774095 6.184039 7.484782 14.777451 7.057302 44 H 3.274047 3.973604 4.116250 11.035329 4.132435 45 H 2.525392 4.194660 2.789709 9.279897 3.755305 46 H 5.677106 7.024525 3.017330 9.684329 6.717648 47 H 6.670230 7.982117 3.476549 10.566079 7.789073 48 H 6.132617 7.020258 4.200281 11.371366 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951966 3.944177 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493606 17 C 7.256472 4.823639 4.854684 3.934710 4.696074 18 C 6.721598 4.423799 4.311097 3.690262 4.370849 19 C 10.439825 9.025702 8.987176 8.955274 9.299903 20 C 7.438148 5.407642 5.327209 4.955405 5.504102 21 C 8.431181 6.458348 6.578574 6.173386 6.797976 22 C 9.313414 7.540993 7.648085 7.373801 7.915707 23 C 9.317968 7.732709 7.684071 7.575041 7.967913 24 C 8.426938 6.879275 6.645080 6.624079 6.901981 25 C 7.447023 5.676601 5.386193 5.259046 5.589739 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788139 3.604897 2.546233 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660554 31 C 3.737354 3.127908 2.571984 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877945 3.626401 4.925330 5.982495 34 H 4.388132 2.662248 1.936278 2.511470 3.119786 35 H 4.958242 2.754973 2.175641 1.092863 2.158950 36 H 8.171983 5.780950 5.913019 4.970487 5.694349 37 H 8.672885 6.612541 6.870432 6.340419 7.075408 38 H 10.150393 8.403658 8.610543 8.305165 8.893850 39 H 8.674141 7.331832 6.982598 7.097705 7.242710 40 H 6.895927 5.183342 4.665847 4.633539 4.819463 41 H 4.064715 3.846146 2.740037 3.885974 3.844334 42 H 5.605490 6.155726 5.451758 6.197949 6.084153 43 H 5.082254 5.093468 4.710021 5.115111 5.370245 44 H 2.737100 1.090860 2.193513 2.833016 4.250916 45 H 3.310008 1.090330 2.185148 2.740026 4.195873 46 H 6.129940 4.249150 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630808 5.718246 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741067 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811773 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495103 3.729777 1.405545 26 C 3.890375 6.287739 5.803055 10.363441 6.816259 27 C 4.904346 7.287422 6.610522 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816404 29 C 6.608857 9.034455 8.606761 12.999598 9.610162 30 C 5.899419 8.256467 8.010717 12.808173 9.148998 31 C 4.555459 6.893174 6.654464 11.558377 7.815146 32 H 6.788695 7.963404 7.082647 8.944039 7.178696 33 H 5.779225 7.678627 7.276429 11.357948 8.139556 34 H 2.480292 4.247419 3.232318 7.154159 3.836833 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943500 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045025 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979580 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809851 8.705801 13.696056 9.918955 44 H 3.407259 5.178436 5.047242 9.940162 6.171185 45 H 2.569592 3.957558 3.573226 8.187218 4.523414 46 H 2.783835 4.830886 4.223066 8.619576 5.120915 47 H 2.697347 4.495879 4.406376 9.455569 5.593429 48 H 3.447774 5.727787 5.428397 10.284772 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094543 9.140381 9.098752 7.984036 6.768641 27 C 8.771746 9.685448 9.445220 8.217882 7.127108 28 C 10.156790 11.072130 10.809363 9.560899 8.492830 29 C 10.913913 11.928801 11.792869 10.599220 9.449976 30 C 10.387153 11.501050 11.527463 10.428235 9.191114 31 C 9.028386 10.164725 10.250551 9.202527 7.934976 32 H 7.957027 8.410460 8.144536 7.376436 6.863460 33 H 9.159925 10.125798 10.186765 9.278440 8.219626 34 H 5.169470 6.060258 5.902201 4.776064 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189265 36 H 2.937159 4.260920 5.288417 5.297550 4.298722 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334399 9.133796 8.762150 7.483126 6.493580 42 H 11.991113 12.995554 12.831455 11.617516 10.489457 43 H 11.110341 12.276522 12.386593 11.333675 10.063852 44 H 7.144346 8.305115 8.617934 7.831445 6.591200 45 H 5.473231 6.576793 6.875484 6.145866 4.950801 46 H 6.480479 7.469427 7.350946 6.189193 4.957525 47 H 6.793492 7.950878 8.109285 7.140749 5.827448 48 H 7.863284 8.969294 8.974518 7.858581 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693348 6.532143 7.297860 7.295437 33 H 3.208324 3.720732 4.139537 4.148636 3.684080 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119057 36 H 7.340600 8.362500 9.648817 10.072790 9.249941 37 H 8.396417 9.213510 10.584558 11.228029 10.577538 38 H 10.119045 10.709557 12.098314 12.925344 12.451369 39 H 8.205219 8.255504 9.546388 10.677483 10.647599 40 H 5.947669 6.190206 7.534052 8.540791 8.374039 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747330 3.999135 4.938574 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342184 3.676595 4.757594 5.462821 5.243743 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540431 0.000000 33 H 3.178242 4.167003 0.000000 34 H 4.454983 4.995218 4.973494 0.000000 35 H 2.847067 7.156053 4.840650 3.510245 0.000000 36 H 7.889400 8.763268 8.599355 5.287971 5.220158 37 H 9.196937 8.412296 9.337413 5.700148 6.841039 38 H 11.099469 9.165993 10.966411 7.083935 8.968291 39 H 9.497317 7.428752 9.549980 5.053268 8.104108 40 H 7.176100 6.496419 7.630216 2.797913 5.646975 41 H 3.373200 5.348411 4.263712 3.187859 4.539247 42 H 3.394478 8.085139 4.913424 6.954938 6.080618 43 H 2.138080 8.082291 4.189461 6.579388 4.588606 44 H 2.814836 5.169545 2.701433 3.649625 2.583308 45 H 4.117021 4.605433 3.801083 2.563270 3.028228 46 H 4.265728 7.460499 6.311430 2.700324 3.066392 47 H 4.451313 8.634139 6.903188 3.931024 2.519702 48 H 3.087943 7.944312 5.814547 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311443 4.962058 4.307298 0.000000 40 H 4.771064 4.303481 4.961877 2.474230 0.000000 41 H 8.270446 8.886487 10.179658 7.418603 5.511515 42 H 11.134404 12.310660 13.997354 11.655241 9.560308 43 H 9.753732 11.217345 13.195344 11.605874 9.289111 44 H 6.069641 7.158854 9.114909 8.341703 6.142892 45 H 4.863133 5.577088 7.397426 6.711858 4.630339 46 H 5.841332 6.915517 8.494099 6.413624 4.079718 47 H 5.385964 6.979768 8.879260 7.558827 5.173364 48 H 6.722342 8.141318 9.957484 8.124294 5.738701 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217738 6.094574 1.772025 0.000000 46 H 3.522346 6.416587 6.075764 4.788941 4.429037 47 H 4.923395 6.899970 6.008108 4.936653 4.839935 48 H 3.581987 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93838 -24.72722 -24.71133 -19.15326 -14.42337 Alpha occ. eigenvalues -- -14.36392 -14.35621 -14.34109 -14.32443 -10.28719 Alpha occ. eigenvalues -- -10.28204 -10.28015 -10.27949 -10.25278 -10.25232 Alpha occ. eigenvalues -- -10.24255 -10.24245 -10.24100 -10.23592 -10.23081 Alpha occ. eigenvalues -- -10.23067 -10.22839 -10.22356 -10.22170 -10.22050 Alpha occ. eigenvalues -- -10.21616 -10.21600 -10.21309 -10.21235 -10.20784 Alpha occ. eigenvalues -- -10.19197 -7.99964 -5.96346 -5.95983 -5.95698 Alpha occ. eigenvalues -- -1.23428 -1.22280 -1.07610 -1.03925 -0.99044 Alpha occ. eigenvalues -- -0.91235 -0.90366 -0.88355 -0.88224 -0.84466 Alpha occ. eigenvalues -- -0.83045 -0.82232 -0.80505 -0.78255 -0.77247 Alpha occ. eigenvalues -- -0.76150 -0.74430 -0.73849 -0.67921 -0.66713 Alpha occ. eigenvalues -- -0.65287 -0.63787 -0.63370 -0.62352 -0.61006 Alpha occ. eigenvalues -- -0.60020 -0.59481 -0.56766 -0.56581 -0.54908 Alpha occ. eigenvalues -- -0.54040 -0.53821 -0.52800 -0.51868 -0.50298 Alpha occ. eigenvalues -- -0.49312 -0.48558 -0.48230 -0.47615 -0.46715 Alpha occ. eigenvalues -- -0.46593 -0.46310 -0.45529 -0.44791 -0.44448 Alpha occ. eigenvalues -- -0.44317 -0.44007 -0.43342 -0.43100 -0.42821 Alpha occ. eigenvalues -- -0.41858 -0.41483 -0.40662 -0.40495 -0.39038 Alpha occ. eigenvalues -- -0.38762 -0.38518 -0.38272 -0.37667 -0.37171 Alpha occ. eigenvalues -- -0.36504 -0.36095 -0.35466 -0.35367 -0.34646 Alpha occ. eigenvalues -- -0.33540 -0.32854 -0.30970 -0.30340 -0.29324 Alpha occ. eigenvalues -- -0.29012 -0.28646 -0.27723 -0.27688 -0.27050 Alpha occ. eigenvalues -- -0.25975 -0.24869 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0.51770 0.52066 0.52495 Alpha virt. eigenvalues -- 0.53353 0.53530 0.53719 0.54549 0.54806 Alpha virt. eigenvalues -- 0.55228 0.55842 0.56267 0.56731 0.57128 Alpha virt. eigenvalues -- 0.57263 0.57691 0.57824 0.58365 0.58591 Alpha virt. eigenvalues -- 0.59108 0.59419 0.59598 0.60643 0.61009 Alpha virt. eigenvalues -- 0.62119 0.62199 0.63494 0.63878 0.64247 Alpha virt. eigenvalues -- 0.64558 0.65191 0.65746 0.66424 0.66735 Alpha virt. eigenvalues -- 0.68524 0.69103 0.69431 0.70113 0.71252 Alpha virt. eigenvalues -- 0.71629 0.72275 0.72822 0.73855 0.75343 Alpha virt. eigenvalues -- 0.75511 0.76000 0.76835 0.77007 0.77415 Alpha virt. eigenvalues -- 0.77915 0.78173 0.78843 0.79322 0.80284 Alpha virt. eigenvalues -- 0.80332 0.80740 0.81103 0.81624 0.82327 Alpha virt. eigenvalues -- 0.82722 0.83166 0.83569 0.83930 0.84769 Alpha virt. eigenvalues -- 0.85134 0.85982 0.86426 0.86737 0.87111 Alpha virt. eigenvalues -- 0.87401 0.87854 0.88515 0.89210 0.90347 Alpha virt. eigenvalues -- 0.90926 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0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001444 0.000000 -0.000007 41 H 0.005349 0.000000 0.000002 -0.000305 -0.000025 0.000000 42 H 0.004056 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030851 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000271 0.000006 0.001157 0.000048 0.001016 0.000000 45 H 0.000121 -0.000017 -0.000113 0.002607 0.000189 -0.000001 46 H 0.000047 0.000000 0.000000 0.000024 0.005106 0.000000 47 H 0.000072 0.000000 0.000000 -0.000046 -0.003230 0.000000 48 H 0.001734 0.000000 0.000000 -0.000033 -0.003416 0.000000 37 38 39 40 41 42 1 S -0.000052 0.000000 0.000000 0.000053 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000020 3 F 0.000000 0.000000 0.000000 0.000000 -0.000902 -0.001099 4 O 0.000000 0.000000 0.000000 0.000090 0.016434 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000008 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000003 0.000001 0.000000 0.010960 0.000002 0.000000 9 N -0.000001 0.000576 0.000548 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000027 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 0.000501 0.000000 13 C 0.000000 0.000000 0.000000 -0.000027 -0.014703 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000433 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000039 0.000000 16 C -0.000005 0.000000 0.000000 -0.000227 -0.000007 0.000000 17 C 0.005298 0.000004 0.000002 0.000367 0.000000 0.000000 18 C -0.011778 -0.000179 -0.000171 -0.012531 0.000000 0.000000 19 C -0.000226 -0.006614 -0.006744 -0.000207 0.000000 0.000000 20 C -0.037084 0.003123 0.003124 -0.038421 0.000000 0.000000 21 C 0.365020 -0.031964 0.000572 0.005174 0.000000 0.000000 22 C -0.035376 0.372510 0.004556 0.000551 0.000000 0.000000 23 C 0.003761 -0.040482 -0.041146 0.003792 0.000000 0.000000 24 C 0.000568 0.004534 0.373772 -0.037508 0.000000 0.000000 25 C 0.005309 0.000596 -0.031947 0.370832 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.032173 -0.000062 27 C 0.000000 0.000000 0.000000 0.000000 0.364301 0.006112 28 C 0.000000 0.000000 0.000000 0.000000 -0.038081 -0.033154 29 C 0.000000 0.000000 0.000000 0.000000 0.006003 0.365714 30 C 0.000000 0.000000 0.000000 0.000000 -0.000221 -0.034730 31 C 0.000000 0.000000 0.000000 0.000000 0.005349 0.004056 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001444 -0.000305 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002217 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.598586 -0.005301 0.000016 -0.000154 0.000000 0.000000 38 H -0.005301 0.576840 -0.000151 0.000016 0.000000 0.000000 39 H 0.000016 -0.000151 0.574585 -0.005067 0.000000 0.000000 40 H -0.000154 0.000016 -0.005067 0.575703 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.551352 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.575107 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005937 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 0.000068 0.000068 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 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000143 -0.000638 0.000113 0.003043 -0.000257 2 F 0.000024 0.015197 0.000132 -0.000005 -0.000003 0.000040 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003380 -0.002258 0.011741 0.000164 0.000027 5 N 0.000000 -0.032457 -0.032240 -0.000001 0.000001 0.000000 6 N 0.000000 0.003106 0.005260 0.000000 0.000000 0.000000 7 N 0.000000 0.000116 -0.000206 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002622 0.004433 -0.000343 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000232 0.000014 0.000000 0.000000 0.000000 11 C -0.000002 -0.000871 0.004289 0.000000 0.000000 0.000000 12 C 0.000005 0.355967 0.367426 0.000424 -0.000068 0.000069 13 C -0.000133 -0.030182 -0.033053 -0.006707 0.004352 -0.008242 14 C 0.000000 0.001275 -0.009931 -0.033326 -0.029359 -0.028512 15 C 0.000001 -0.000132 0.000056 0.383173 0.378129 0.378276 16 C 0.000000 0.000299 0.006583 -0.008573 -0.003270 0.005347 17 C 0.000000 0.000001 -0.000125 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000564 0.000031 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 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 0.006106 -0.009073 0.005256 -0.001687 0.000071 0.008072 27 C 0.000238 -0.000150 -0.000084 0.000463 0.000016 0.000339 28 C 0.003345 0.000007 0.000001 -0.000001 0.000001 -0.000094 29 C -0.032226 -0.000014 0.000000 -0.000001 0.000000 -0.000020 30 C 0.359982 0.000170 0.000000 0.000004 0.000000 -0.000020 31 C -0.030851 0.000271 0.000121 0.000047 0.000072 0.001734 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000015 0.001157 -0.000113 0.000000 0.000000 0.000000 34 H 0.000000 0.000048 0.002607 0.000024 -0.000046 -0.000033 35 H 0.000002 0.001016 0.000189 0.005106 -0.003230 -0.003416 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 0.000068 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000068 0.000003 -0.000002 42 H -0.005937 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.574865 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.574450 -0.023873 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023873 0.560028 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.568033 -0.028548 -0.026399 47 H 0.000000 -0.000001 -0.000003 -0.028548 0.591190 -0.028326 48 H -0.000001 -0.000006 -0.000005 -0.026399 -0.028326 0.577329 Mulliken charges: 1 1 S 0.278520 2 F -0.304321 3 F -0.299403 4 O -0.585589 5 N -0.258532 6 N -0.286240 7 N -0.483672 8 N -0.514223 9 N -0.504586 10 C 0.213561 11 C 0.278772 12 C -0.069562 13 C 0.271974 14 C -0.123223 15 C -0.308803 16 C 0.088549 17 C -0.343515 18 C 0.268734 19 C 0.248416 20 C 0.102843 21 C -0.129070 22 C -0.088981 23 C 0.100167 24 C -0.084871 25 C -0.117254 26 C -0.002713 27 C -0.158057 28 C 0.357944 29 C -0.141434 30 C -0.136489 31 C 0.306942 32 H 0.121672 33 H 0.140820 34 H 0.337053 35 H 0.125989 36 H 0.159354 37 H 0.109198 38 H 0.126494 39 H 0.128050 40 H 0.125108 41 H 0.142140 42 H 0.124143 43 H 0.124574 44 H 0.140257 45 H 0.147457 46 H 0.131558 47 H 0.116289 48 H 0.123959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278520 2 F -0.304321 3 F -0.299403 4 O -0.248536 5 N -0.258532 6 N -0.286240 7 N -0.483672 8 N -0.514223 9 N -0.504586 10 C 0.335233 11 C 0.419592 12 C 0.218152 13 C 0.271974 14 C 0.002766 15 C 0.063003 16 C 0.088549 17 C -0.184161 18 C 0.268734 19 C 0.248416 20 C 0.102843 21 C -0.019872 22 C 0.037513 23 C 0.100167 24 C 0.043179 25 C 0.007854 26 C -0.002713 27 C -0.015917 28 C 0.357944 29 C -0.017291 30 C -0.011914 31 C 0.306942 Electronic spatial extent (au): = 100127.7523 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5261 Y= 0.4566 Z= -2.8514 Tot= 9.9542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3745 YY= -196.3347 ZZ= -226.0287 XY= -77.5399 XZ= -73.3779 YZ= -7.2089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5382 YY= 10.5779 ZZ= -19.1161 XY= -77.5399 XZ= -73.3779 YZ= -7.2089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -273.2248 YYY= -5074.2741 ZZZ= -3793.5865 XYY= -821.7697 XXY= -1657.2136 XXZ= -1187.7125 XZZ= -845.2097 YZZ= -1544.7386 YYZ= -1200.1105 XYZ= -448.5328 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.0725 YYYY= -92976.6887 ZZZZ= -57466.8524 XXXY= -2007.9415 XXXZ= -2604.4503 YYYX= -9882.6896 YYYZ= -26910.8333 ZZZX= -10810.2897 ZZZY= -23582.2692 XXYY= -15936.1742 XXZZ= -10599.6757 YYZZ= -21642.0988 XXYZ= -8313.7002 YYXZ= -4071.6320 ZZXY= -4474.5728 N-N= 3.103321880458D+03 E-N=-1.040750997451D+04 KE= 1.781566518863D+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=carbontetrachloride)\\gaussian input\\0,1\S,-2.97 66649403,7.9715307217,6.6963123593\F,-2.0184942244,10.8106613609,2.783 6142932\F,2.365895522,9.377376199,-0.1038645216\O,1.1050268101,8.43501 48248,4.4438154736\N,1.1237083892,11.2282187206,5.0910753627\N,2.13012 67762,10.9506459163,5.9649726843\N,2.7127570761,12.6683167261,4.597694 6589\N,-0.4857965237,7.3705701631,6.5012768515\N,3.7562421725,4.178932 2397,12.0195647176\C,3.0523513085,11.8391563524,5.6257159197\C,1.49513 46313,12.2511656448,4.2882763007\C,-0.1019707885,10.4494566793,5.09864 31636\C,-0.0461441938,9.2007643862,4.1596774592\C,-1.3443574083,8.3308 418113,4.3705497105\C,-1.3587207007,7.0965604768,3.444798575\C,-1.4656 187603,7.8837492999,5.8084778829\C,-2.1890140192,7.2682337153,8.063700 3167\C,-0.8669945834,7.0207258249,7.7872375559\C,2.9763902221,4.663916 9519,11.3046495819\C,0.1220042323,6.4246094458,8.7032277178\C,-0.11882 15709,6.3469576797,10.0865767043\C,0.8099532239,5.7696444313,10.941102 304\C,2.0143276197,5.2593609038,10.4258355597\C,2.2699516693,5.3396900 634,9.0468951557\C,1.3319909645,5.9163757782,8.2000505957\C,0.06530714 57,9.6529418004,2.7002247393\C,1.1804539569,9.3028097218,1.9306985655\ C,1.2777210154,9.732264079,0.6129420845\C,0.2998601207,10.510676073,0. 0068118809\C,-0.8171007683,10.8682278342,0.7611561631\C,-0.9113025976, 10.4377822908,2.077277146\H,4.0006140118,11.8956303635,6.142371248\H,0 .8560440185,12.6535460367,3.5153659256\H,0.9614676057,8.0184899876,5.3 155836529\H,-2.2080157001,8.9576424435,4.1348264558\H,-2.7395753247,7. 0609147768,8.96907094\H,-1.0321688494,6.7565854728,10.5044851042\H,0.6 150675524,5.7178755846,12.0065710962\H,3.1990192217,4.9480986453,8.647 4864179\H,1.5282807526,5.97079293,7.1360165342\H,1.9651197831,8.699848 494,2.3675546859\H,0.4132447831,10.8258443356,-1.0239258276\H,-1.61373 56639,11.4735255488,0.3437225136\H,-0.9311677784,11.0983507532,4.81343 4307\H,-0.2509589488,10.1253319606,6.1289661898\H,-0.4712530724,6.4840 991857,3.6171411856\H,-2.2464921888,6.488027447,3.6364096409\H,-1.3730 549794,7.4012279179,2.3958909678\\Version=ES64L-G09RevD.01\HF=-1795.43 42706\RMSD=5.287e-09\RMSF=3.756e-07\Dipole=-3.7478602,0.1796593,-1.121 8321\Quadrupole=6.3479067,7.8644125,-14.2123191,-57.6489918,-54.554647 7,-5.3596273\PG=C01 [X(C22H17F2N5O1S1)]\\@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 10 hours 42 minutes 11.8 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 23:55:35 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=11,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=11,98=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-1240.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9766649403,7.9715307217,6.6963123593 F,0,-2.0184942244,10.8106613609,2.7836142932 F,0,2.365895522,9.377376199,-0.1038645216 O,0,1.1050268101,8.4350148248,4.4438154736 N,0,1.1237083892,11.2282187206,5.0910753627 N,0,2.1301267762,10.9506459163,5.9649726843 N,0,2.7127570761,12.6683167261,4.5976946589 N,0,-0.4857965237,7.3705701631,6.5012768515 N,0,3.7562421725,4.1789322397,12.0195647176 C,0,3.0523513085,11.8391563524,5.6257159197 C,0,1.4951346313,12.2511656448,4.2882763007 C,0,-0.1019707885,10.4494566793,5.0986431636 C,0,-0.0461441938,9.2007643862,4.1596774592 C,0,-1.3443574083,8.3308418113,4.3705497105 C,0,-1.3587207007,7.0965604768,3.444798575 C,0,-1.4656187603,7.8837492999,5.8084778829 C,0,-2.1890140192,7.2682337153,8.0637003167 C,0,-0.8669945834,7.0207258249,7.7872375559 C,0,2.9763902221,4.6639169519,11.3046495819 C,0,0.1220042323,6.4246094458,8.7032277178 C,0,-0.1188215709,6.3469576797,10.0865767043 C,0,0.8099532239,5.7696444313,10.941102304 C,0,2.0143276197,5.2593609038,10.4258355597 C,0,2.2699516693,5.3396900634,9.0468951557 C,0,1.3319909645,5.9163757782,8.2000505957 C,0,0.0653071457,9.6529418004,2.7002247393 C,0,1.1804539569,9.3028097218,1.9306985655 C,0,1.2777210154,9.732264079,0.6129420845 C,0,0.2998601207,10.510676073,0.0068118809 C,0,-0.8171007683,10.8682278342,0.7611561631 C,0,-0.9113025976,10.4377822908,2.077277146 H,0,4.0006140118,11.8956303635,6.142371248 H,0,0.8560440185,12.6535460367,3.5153659256 H,0,0.9614676057,8.0184899876,5.3155836529 H,0,-2.2080157001,8.9576424435,4.1348264558 H,0,-2.7395753247,7.0609147768,8.96907094 H,0,-1.0321688494,6.7565854728,10.5044851042 H,0,0.6150675524,5.7178755846,12.0065710962 H,0,3.1990192217,4.9480986453,8.6474864179 H,0,1.5282807526,5.97079293,7.1360165342 H,0,1.9651197831,8.699848494,2.3675546859 H,0,0.4132447831,10.8258443356,-1.0239258276 H,0,-1.6137356639,11.4735255488,0.3437225136 H,0,-0.9311677784,11.0983507532,4.813434307 H,0,-0.2509589488,10.1253319606,6.1289661898 H,0,-0.4712530724,6.4840991857,3.6171411856 H,0,-2.2464921888,6.488027447,3.6364096409 H,0,-1.3730549794,7.4012279179,2.3958909678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7548 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7276 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3652 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3505 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4115 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9768 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3615 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3524 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4522 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3248 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3238 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3051 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1638 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0814 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5633 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0909 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0903 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5769 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.5429 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5107 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0929 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.092 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0932 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0924 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3731 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0797 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4739 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4326 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4063 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4055 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0847 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4058 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0844 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4047 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3891 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0845 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0834 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3994 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3992 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3894 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3891 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3944 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3879 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.0841 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.2837 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.9262 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.404 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.7463 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.8331 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3263 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3369 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6586 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.3083 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5423 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.1478 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6243 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9442 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4295 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.2704 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.7362 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.2408 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.1963 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5725 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6646 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.9709 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.196 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.012 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.3247 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8179 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.4949 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.6378 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8935 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7799 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.487 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.786 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1561 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.2681 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.3455 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6792 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6696 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.5811 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2337 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4262 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.4047 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.1499 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.669 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.6213 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.6937 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9581 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6096 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4271 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2477 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.0923 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6597 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9331 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1533 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.9047 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.9093 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3026 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7859 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0879 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.2471 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6648 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9553 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.788 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2565 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.875 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3028 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8207 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.5304 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6105 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8538 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 120.0001 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.6983 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.3014 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5933 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8733 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5334 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1328 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.2853 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5819 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1975 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5658 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2368 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.269 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4485 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2824 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.923 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.1064 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0225 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4885 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3678 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.2982 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.5008 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -50.0853 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -170.2627 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0793 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.7353 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.1525 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.665 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.6483 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.8392 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -89.5868 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 147.5451 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 30.751 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 88.7624 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -34.1057 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -150.8998 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0165 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5747 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1042 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6545 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.1497 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.6412 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.408 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8431 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7095 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9356 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 52.0211 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 173.1314 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -65.4852 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 174.0779 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -64.8118 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 56.5716 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -66.4043 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 54.7059 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 176.0893 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.2484 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 62.1343 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.6571 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.7781 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -58.8391 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.3695 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.8053 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -179.8119 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.6033 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.86 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.9986 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.4751 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.6635 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.846 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.0154 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.6722 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.7302 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4906 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.5137 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.5444 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.3236 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.4838 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.4581 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3211 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.0132 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6876 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.3617 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 76.9375 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.0332 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.6676 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6771 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8408 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.8521 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.3117 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 164.8074 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.3677 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -16.0715 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 163.7533 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.211 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.8845 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.6163 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.2882 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.3838 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.1691 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.4456 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9985 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3509 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8135 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.5671 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8956 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.9328 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0937 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4674 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.3718 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.8994 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.0656 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2617 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9045 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0123 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5629 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8208 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2701 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.2325 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6036 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0458 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.7903 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.6736 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.2219 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8419 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0536 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9728 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0102 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.192 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.8249 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.996 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0395 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.021 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9776 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0144 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9593 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9704 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0847 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8736 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0236 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1802 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9225 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 -2.976665 7.971531 6.696312 2 9 0 -2.018494 10.810661 2.783614 3 9 0 2.365896 9.377376 -0.103865 4 8 0 1.105027 8.435015 4.443815 5 7 0 1.123708 11.228219 5.091075 6 7 0 2.130127 10.950646 5.964973 7 7 0 2.712757 12.668317 4.597695 8 7 0 -0.485797 7.370570 6.501277 9 7 0 3.756242 4.178932 12.019565 10 6 0 3.052351 11.839156 5.625716 11 6 0 1.495135 12.251166 4.288276 12 6 0 -0.101971 10.449457 5.098643 13 6 0 -0.046144 9.200764 4.159677 14 6 0 -1.344357 8.330842 4.370550 15 6 0 -1.358721 7.096560 3.444799 16 6 0 -1.465619 7.883749 5.808478 17 6 0 -2.189014 7.268234 8.063700 18 6 0 -0.866995 7.020726 7.787238 19 6 0 2.976390 4.663917 11.304650 20 6 0 0.122004 6.424609 8.703228 21 6 0 -0.118822 6.346958 10.086577 22 6 0 0.809953 5.769644 10.941102 23 6 0 2.014328 5.259361 10.425836 24 6 0 2.269952 5.339690 9.046895 25 6 0 1.331991 5.916376 8.200051 26 6 0 0.065307 9.652942 2.700225 27 6 0 1.180454 9.302810 1.930699 28 6 0 1.277721 9.732264 0.612942 29 6 0 0.299860 10.510676 0.006812 30 6 0 -0.817101 10.868228 0.761156 31 6 0 -0.911303 10.437782 2.077277 32 1 0 4.000614 11.895630 6.142371 33 1 0 0.856044 12.653546 3.515366 34 1 0 0.961468 8.018490 5.315584 35 1 0 -2.208016 8.957642 4.134826 36 1 0 -2.739575 7.060915 8.969071 37 1 0 -1.032169 6.756585 10.504485 38 1 0 0.615068 5.717876 12.006571 39 1 0 3.199019 4.948099 8.647486 40 1 0 1.528281 5.970793 7.136017 41 1 0 1.965120 8.699848 2.367555 42 1 0 0.413245 10.825844 -1.023926 43 1 0 -1.613736 11.473526 0.343723 44 1 0 -0.931168 11.098351 4.813434 45 1 0 -0.250959 10.125332 6.128966 46 1 0 -0.471253 6.484099 3.617141 47 1 0 -2.246492 6.488027 3.636410 48 1 0 -1.373055 7.401228 2.395891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.928282 0.000000 3 F 8.761379 5.441940 0.000000 4 O 4.684951 4.261027 4.812404 0.000000 5 N 5.476848 3.920736 5.652968 2.867278 0.000000 6 N 5.957290 5.229885 6.273878 3.113382 1.361478 7 N 7.670301 5.396898 5.749371 4.530929 2.200541 8 N 2.569751 5.291919 7.469090 2.810144 4.411420 9 N 9.383648 12.752654 13.264027 9.084886 10.228716 10 C 7.242496 5.903289 6.273729 4.095991 2.092546 11 C 6.641604 4.084685 5.320507 3.839190 1.352355 12 C 4.117831 3.027027 5.857116 2.437954 1.452177 13 C 4.066139 2.894043 4.901726 1.411489 2.519252 14 C 2.864036 3.020319 5.906064 2.452693 3.873667 15 C 3.735727 3.829753 5.627424 2.976499 5.093455 16 C 1.754770 4.245266 7.201890 2.962164 4.290077 17 C 1.727649 6.360596 9.586699 5.031466 5.957526 18 C 2.558292 6.381678 8.847309 4.131290 5.379144 19 C 8.222892 11.633545 12.358948 8.049486 9.226646 20 C 4.002802 7.672093 9.556085 4.811513 6.093088 21 C 4.722330 8.767364 10.917983 6.139914 7.094056 22 C 6.099592 9.997829 11.722968 7.028940 8.007327 23 C 6.795235 10.270547 11.311774 6.833460 8.054820 24 C 6.322880 9.356868 10.002426 5.668018 7.185900 25 C 5.004938 8.032283 9.055523 4.528174 6.158310 26 C 5.296173 2.385267 3.637521 2.367377 3.052520 27 C 6.462586 3.637905 2.355903 2.659796 3.701135 28 C 7.629376 4.091429 1.350511 4.048243 4.723905 29 C 7.869707 3.629792 2.359051 4.964239 5.200320 30 C 6.948428 2.353082 3.619719 4.814258 4.758627 31 C 5.628819 1.365219 4.076992 3.698265 3.721430 32 H 8.024203 6.977684 6.930322 4.821346 3.134844 33 H 6.835887 3.492085 5.109968 4.326663 2.141509 34 H 4.173428 4.804921 5.761025 0.976771 3.221659 35 H 2.850342 2.301167 6.250067 3.368214 4.143708 36 H 2.459850 7.269142 10.665364 6.094838 6.879697 37 H 4.445148 8.776116 11.443446 6.642021 7.344952 38 H 6.795466 10.859790 12.771844 8.050974 8.857013 39 H 7.147538 9.796789 9.843716 5.849294 7.509653 40 H 4.948821 7.412648 8.045016 3.674164 5.655616 41 H 6.609828 4.527452 2.593757 2.262909 3.810275 42 H 8.901723 4.517848 2.599503 6.007564 6.169271 43 H 7.380850 2.560525 4.520137 5.782299 5.485539 44 H 4.184052 2.320606 6.165404 3.372842 2.077611 45 H 3.519974 3.845158 6.801143 2.745105 2.045309 46 H 4.239202 4.669889 5.501486 2.640856 5.217572 47 H 3.478065 4.411848 6.603946 3.959210 5.995308 48 H 4.624979 3.491584 4.912605 3.376922 5.305064 6 7 8 9 10 6 N 0.000000 7 N 2.271409 0.000000 8 N 4.466276 6.474603 0.000000 9 N 9.228133 11.324428 7.657215 0.000000 10 C 1.324781 1.363693 5.766573 10.002790 0.000000 11 C 2.214922 1.323767 5.713289 11.403788 2.093662 12 C 2.446217 3.618975 3.405032 10.104674 3.486950 13 C 3.325257 4.452787 3.004329 10.072476 4.325628 14 C 4.634393 5.943523 2.489829 10.087710 5.763225 15 C 5.777310 6.996468 3.190476 10.402020 6.834191 16 C 4.728608 6.466599 1.305134 8.920263 6.007554 17 C 6.051429 8.074742 2.313566 7.780663 7.369465 18 C 5.267605 7.408312 1.386145 6.882057 6.576528 19 C 8.291639 10.446203 6.510384 1.163823 9.150963 20 C 5.658233 7.908937 2.472418 5.408220 6.882974 21 C 6.575662 8.837717 3.746576 4.842819 7.753700 22 C 7.303937 9.563010 4.894280 3.517679 8.373808 23 C 7.232111 9.452389 5.109793 2.596452 8.210502 24 C 6.403173 8.584884 4.266005 3.520395 7.386452 25 C 5.565651 7.776387 2.881816 4.846070 6.683275 26 C 4.075058 4.438679 4.467766 11.420940 4.718100 27 C 4.460113 4.559327 5.234513 11.604914 4.856975 28 C 5.554753 5.153444 6.584837 12.926469 5.719808 29 C 6.248450 5.617267 7.256418 14.012273 6.396339 30 C 5.981024 5.515364 6.729960 13.871334 6.291208 31 C 4.962610 4.945867 5.400057 12.641529 5.501438 32 H 2.103138 2.154448 6.382230 9.703018 1.081353 33 H 3.244030 2.149195 6.214985 12.351179 3.152867 34 H 3.222578 5.020286 1.979960 8.215615 4.366402 35 H 5.112825 6.180401 3.329403 10.980781 6.180399 36 H 6.918715 8.959900 3.356399 7.733497 8.219248 37 H 6.942437 9.157686 4.086707 5.645232 8.143600 38 H 8.134999 10.373060 5.852484 3.497927 9.172009 39 H 6.661005 8.731497 4.904330 3.503288 7.525908 40 H 5.150971 7.259675 2.533531 5.658942 6.248319 41 H 4.246732 4.613158 4.986144 10.807780 4.653272 42 H 7.197775 6.347053 8.329218 15.016315 7.225609 43 H 6.774095 6.184039 7.484782 14.777451 7.057302 44 H 3.274047 3.973604 4.116250 11.035329 4.132435 45 H 2.525392 4.194660 2.789709 9.279897 3.755305 46 H 5.677106 7.024525 3.017330 9.684329 6.717648 47 H 6.670230 7.982117 3.476549 10.566079 7.789073 48 H 6.132617 7.020258 4.200281 11.371366 7.050617 11 12 13 14 15 11 C 0.000000 12 C 2.540393 0.000000 13 C 3.420092 1.563332 0.000000 14 C 4.841325 2.561674 1.576892 0.000000 15 C 5.951966 3.944177 2.581004 1.542943 0.000000 16 C 5.491029 2.991029 2.543222 1.510706 2.493606 17 C 7.256472 4.823639 4.854684 3.934710 4.696074 18 C 6.721598 4.423799 4.311097 3.690262 4.370849 19 C 10.439825 9.025702 8.987176 8.955274 9.299903 20 C 7.438148 5.407642 5.327209 4.955405 5.504102 21 C 8.431181 6.458348 6.578574 6.173386 6.797976 22 C 9.313414 7.540993 7.648085 7.373801 7.915707 23 C 9.317968 7.732709 7.684071 7.575041 7.967913 24 C 8.426938 6.879275 6.645080 6.624079 6.901981 25 C 7.447023 5.676601 5.386193 5.259046 5.589739 26 C 3.364087 2.532751 1.531956 2.554425 3.019492 27 C 3.788139 3.604897 2.546233 3.643112 3.688827 28 C 4.460966 4.747571 3.822884 4.791544 4.681578 29 C 4.773774 5.108029 4.368281 5.147556 5.121214 30 C 4.438415 4.415945 3.863257 4.443428 4.660554 31 C 3.737354 3.127908 2.571984 3.144175 3.637865 32 H 3.137117 4.473476 5.250679 6.664517 7.683127 33 H 1.080619 2.877945 3.626401 4.925330 5.982495 34 H 4.388132 2.662248 1.936278 2.511470 3.119786 35 H 4.958242 2.754973 2.175641 1.092863 2.158950 36 H 8.171983 5.780950 5.913019 4.970487 5.694349 37 H 8.672885 6.612541 6.870432 6.340419 7.075408 38 H 10.150393 8.403658 8.610543 8.305165 8.893850 39 H 8.674141 7.331832 6.982598 7.097705 7.242710 40 H 6.895927 5.183342 4.665847 4.633539 4.819463 41 H 4.064715 3.846146 2.740037 3.885974 3.844334 42 H 5.605490 6.155726 5.451758 6.197949 6.084153 43 H 5.082254 5.093468 4.710021 5.115111 5.370245 44 H 2.737100 1.090860 2.193513 2.833016 4.250916 45 H 3.310008 1.090330 2.185148 2.740026 4.195873 46 H 6.129940 4.249150 2.802737 2.177245 1.091975 47 H 6.902062 4.736034 3.531895 2.179168 1.093236 48 H 5.943865 4.267578 2.847800 2.182724 1.092353 16 17 18 19 20 16 C 0.000000 17 C 2.447078 0.000000 18 C 2.240234 1.373109 0.000000 19 C 7.765737 6.630808 5.718246 0.000000 20 C 3.609600 2.541949 1.473944 4.244403 0.000000 21 C 4.741067 3.037511 2.510117 3.727823 1.406301 22 C 5.999292 4.418033 3.784735 2.459319 2.431118 23 C 6.349601 5.223345 4.285630 1.432631 2.811773 24 C 5.560042 4.956645 3.775321 2.460321 2.430810 25 C 4.173344 3.774068 2.495103 3.729777 1.405545 26 C 3.890375 6.287739 5.803055 10.363441 6.816259 27 C 4.904346 7.287422 6.610522 10.612053 7.434481 28 C 6.159262 8.579248 7.963841 11.953503 8.816404 29 C 6.608857 9.034455 8.606761 12.999598 9.610162 30 C 5.899419 8.256467 8.010717 12.808173 9.148998 31 C 4.555459 6.893174 6.654464 11.558377 7.815146 32 H 6.788695 7.963404 7.082647 8.944039 7.178696 33 H 5.779225 7.678627 7.276429 11.357948 8.139556 34 H 2.480292 4.247419 3.232318 7.154159 3.836833 35 H 2.122618 4.276741 4.346273 9.834658 5.719750 36 H 3.505620 1.079720 2.214702 6.623654 2.943500 37 H 4.848800 2.749092 2.735048 4.592175 2.164914 38 H 6.887425 5.080621 4.657972 2.679434 3.413892 39 H 6.199747 5.895315 4.644166 2.681574 3.413387 40 H 3.792782 4.045025 2.695142 4.602439 2.154000 41 H 4.927062 7.193916 6.341395 9.858148 6.979580 42 H 7.672535 10.100163 9.682693 14.019017 10.680506 43 H 6.540029 8.809851 8.705801 13.696056 9.918955 44 H 3.407259 5.178436 5.047242 9.940162 6.171185 45 H 2.569592 3.957558 3.573226 8.187218 4.523414 46 H 2.783835 4.830886 4.223066 8.619576 5.120915 47 H 2.697347 4.495879 4.406376 9.455569 5.593429 48 H 3.447774 5.727787 5.428397 10.284772 6.555264 21 22 23 24 25 21 C 0.000000 22 C 1.387850 0.000000 23 C 2.418324 1.405847 0.000000 24 C 2.793164 2.429913 1.404732 0.000000 25 C 2.418520 2.794176 2.418961 1.389058 0.000000 26 C 8.094543 9.140381 9.098752 7.984036 6.768641 27 C 8.771746 9.685448 9.445220 8.217882 7.127108 28 C 10.156790 11.072130 10.809363 9.560899 8.492830 29 C 10.913913 11.928801 11.792869 10.599220 9.449976 30 C 10.387153 11.501050 11.527463 10.428235 9.191114 31 C 9.028386 10.164725 10.250551 9.202527 7.934976 32 H 7.957027 8.410460 8.144536 7.376436 6.863460 33 H 9.159925 10.125798 10.186765 9.278440 8.219626 34 H 5.169470 6.060258 5.902201 4.776064 3.588359 35 H 6.826693 8.099189 8.431030 7.567707 6.189265 36 H 2.937159 4.260920 5.288417 5.297550 4.298722 37 H 1.084733 2.134971 3.395439 3.877649 3.406703 38 H 2.149585 1.084382 2.160298 3.411942 3.878528 39 H 3.877609 3.412220 2.159376 1.084453 2.150245 40 H 3.400037 3.877516 3.400777 2.144720 1.083356 41 H 8.334399 9.133796 8.762150 7.483126 6.493580 42 H 11.991113 12.995554 12.831455 11.617516 10.489457 43 H 11.110341 12.276522 12.386593 11.333675 10.063852 44 H 7.144346 8.305115 8.617934 7.831445 6.591200 45 H 5.473231 6.576793 6.875484 6.145866 4.950801 46 H 6.480479 7.469427 7.350946 6.189193 4.957525 47 H 6.793492 7.950878 8.109285 7.140749 5.827448 48 H 7.863284 8.969294 8.974518 7.858581 6.573456 26 27 28 29 30 26 C 0.000000 27 C 1.399398 0.000000 28 C 2.415158 1.389379 0.000000 29 C 2.836405 2.436335 1.389076 0.000000 30 C 2.452662 2.794385 2.387605 1.394446 0.000000 31 C 1.399216 2.384343 2.726510 2.399803 1.387924 32 H 5.688995 5.693348 6.532143 7.297860 7.295437 33 H 3.208324 3.720732 4.139537 4.148636 3.684080 34 H 3.211641 3.626966 5.015165 5.901845 5.659251 35 H 2.776602 4.056975 5.015383 5.073644 4.119057 36 H 7.340600 8.362500 9.648817 10.072790 9.249941 37 H 8.396417 9.213510 10.584558 11.228029 10.577538 38 H 10.119045 10.709557 12.098314 12.925344 12.451369 39 H 8.205219 8.255504 9.546388 10.677483 10.647599 40 H 5.947669 6.190206 7.534052 8.540791 8.374039 41 H 2.151359 1.081714 2.148736 3.409588 3.875969 42 H 3.919956 3.411459 2.150017 1.083793 2.168424 43 H 3.418598 3.877885 3.385999 2.168510 1.084096 44 H 2.747330 3.999135 4.938574 4.996440 4.060410 45 H 3.475550 4.511201 5.737411 6.158950 5.448467 46 H 3.342184 3.676595 4.757594 5.462821 5.243743 47 H 4.029583 4.751464 5.664495 5.986618 5.431059 48 H 2.689186 3.217581 3.954649 4.263216 3.873181 31 32 33 34 35 31 C 0.000000 32 H 6.540431 0.000000 33 H 3.178242 4.167003 0.000000 34 H 4.454983 4.995218 4.973494 0.000000 35 H 2.847067 7.156053 4.840650 3.510245 0.000000 36 H 7.889400 8.763268 8.599355 5.287971 5.220158 37 H 9.196937 8.412296 9.337413 5.700148 6.841039 38 H 11.099469 9.165993 10.966411 7.083935 8.968291 39 H 9.497317 7.428752 9.549980 5.053268 8.104108 40 H 7.176100 6.496419 7.630216 2.797913 5.646975 41 H 3.373200 5.348411 4.263712 3.187859 4.539247 42 H 3.394478 8.085139 4.913424 6.954938 6.080618 43 H 2.138080 8.082291 4.189461 6.579388 4.588606 44 H 2.814836 5.169545 2.701433 3.649625 2.583308 45 H 4.117021 4.605433 3.801083 2.563270 3.028228 46 H 4.265728 7.460499 6.311430 2.700324 3.066392 47 H 4.451313 8.634139 6.903188 3.931024 2.519702 48 H 3.087943 7.944312 5.814547 3.788880 2.478605 36 37 38 39 40 36 H 0.000000 37 H 2.316322 0.000000 38 H 4.720571 2.459384 0.000000 39 H 6.311443 4.962058 4.307298 0.000000 40 H 4.771064 4.303481 4.961877 2.474230 0.000000 41 H 8.270446 8.886487 10.179658 7.418603 5.511515 42 H 11.134404 12.310660 13.997354 11.655241 9.560308 43 H 9.753732 11.217345 13.195344 11.605874 9.289111 44 H 6.069641 7.158854 9.114909 8.341703 6.142892 45 H 4.863133 5.577088 7.397426 6.711858 4.630339 46 H 5.841332 6.915517 8.494099 6.413624 4.079718 47 H 5.385964 6.979768 8.879260 7.558827 5.173364 48 H 6.722342 8.141318 9.957484 8.124294 5.738701 41 42 43 44 45 41 H 0.000000 42 H 4.293054 0.000000 43 H 4.959575 2.529546 0.000000 44 H 4.485936 5.996372 4.537067 0.000000 45 H 4.592518 7.217738 6.094574 1.772025 0.000000 46 H 3.522346 6.416587 6.075764 4.788941 4.429037 47 H 4.923395 6.899970 6.008108 4.936653 4.839935 48 H 3.581987 5.158877 4.566501 4.439425 4.755596 46 47 48 46 H 0.000000 47 H 1.775348 0.000000 48 H 1.773647 1.770795 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): 0.2276080 0.0713035 0.0647563 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 3103.3218804579 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 : CarbonTetraChloride, Eps= 2.228000 Eps(inf)= 2.131892 ------------------------------------------------------------------------------ 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-1240.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= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3266 383. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3692 3599. Error on total polarization charges = 0.00623 SCF Done: E(RB3LYP) = -1795.43427063 A.U. after 1 cycles NFock= 1 Conv=0.77D-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 0.12998552D+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= 2.2280, EpsInf= 2.1319) 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= 2.2280, EpsInf= 2.1319) 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= 4.14D+02 1.12D+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= 8.35D+01 1.48D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.10D+00 9.53D-02. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 6.41D-03 7.67D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-05 2.06D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.66D-08 7.66D-06. 33 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.47D-11 2.52D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.39D-14 7.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 882 with 147 vectors. Isotropic polarizability for W= 0.000000 325.64 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 -- -88.93838 -24.72722 -24.71133 -19.15326 -14.42337 Alpha occ. eigenvalues -- -14.36392 -14.35621 -14.34109 -14.32443 -10.28719 Alpha occ. eigenvalues -- -10.28204 -10.28015 -10.27949 -10.25278 -10.25232 Alpha occ. eigenvalues -- -10.24255 -10.24245 -10.24100 -10.23592 -10.23081 Alpha occ. eigenvalues -- -10.23067 -10.22839 -10.22356 -10.22170 -10.22050 Alpha occ. eigenvalues -- -10.21616 -10.21600 -10.21309 -10.21235 -10.20784 Alpha occ. eigenvalues -- -10.19197 -7.99964 -5.96346 -5.95983 -5.95698 Alpha occ. eigenvalues -- -1.23428 -1.22280 -1.07610 -1.03925 -0.99044 Alpha occ. eigenvalues -- -0.91235 -0.90366 -0.88355 -0.88224 -0.84466 Alpha occ. eigenvalues -- -0.83045 -0.82232 -0.80505 -0.78255 -0.77247 Alpha occ. 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eigenvalues -- 0.55228 0.55842 0.56267 0.56731 0.57128 Alpha virt. eigenvalues -- 0.57263 0.57691 0.57824 0.58365 0.58591 Alpha virt. eigenvalues -- 0.59108 0.59419 0.59598 0.60644 0.61009 Alpha virt. eigenvalues -- 0.62119 0.62199 0.63494 0.63878 0.64247 Alpha virt. eigenvalues -- 0.64558 0.65191 0.65746 0.66424 0.66735 Alpha virt. eigenvalues -- 0.68524 0.69103 0.69431 0.70113 0.71252 Alpha virt. eigenvalues -- 0.71629 0.72275 0.72822 0.73855 0.75343 Alpha virt. eigenvalues -- 0.75511 0.76000 0.76835 0.77007 0.77415 Alpha virt. eigenvalues -- 0.77915 0.78173 0.78843 0.79322 0.80284 Alpha virt. eigenvalues -- 0.80332 0.80740 0.81103 0.81624 0.82327 Alpha virt. eigenvalues -- 0.82722 0.83166 0.83569 0.83930 0.84769 Alpha virt. eigenvalues -- 0.85134 0.85982 0.86426 0.86737 0.87111 Alpha virt. eigenvalues -- 0.87401 0.87854 0.88515 0.89210 0.90347 Alpha virt. eigenvalues -- 0.90926 0.90995 0.92318 0.92829 0.93101 Alpha virt. eigenvalues -- 0.94082 0.94837 0.95191 0.96492 0.96876 Alpha virt. eigenvalues -- 0.98589 0.98855 0.99937 1.00514 1.01005 Alpha virt. eigenvalues -- 1.01560 1.03438 1.05385 1.07419 1.08445 Alpha virt. eigenvalues -- 1.09212 1.09576 1.10081 1.10579 1.11788 Alpha virt. eigenvalues -- 1.12544 1.13562 1.15220 1.16052 1.16440 Alpha virt. eigenvalues -- 1.18016 1.18868 1.19406 1.19610 1.21175 Alpha virt. eigenvalues -- 1.21712 1.22370 1.23550 1.25758 1.26415 Alpha virt. eigenvalues -- 1.26837 1.27503 1.28019 1.29574 1.30892 Alpha virt. eigenvalues -- 1.32132 1.33146 1.33576 1.34456 1.35162 Alpha virt. eigenvalues -- 1.35613 1.36303 1.36648 1.37181 1.37479 Alpha virt. eigenvalues -- 1.37647 1.38543 1.39408 1.39686 1.41617 Alpha virt. eigenvalues -- 1.42361 1.42566 1.43198 1.44633 1.45599 Alpha virt. eigenvalues -- 1.46193 1.47396 1.48227 1.49423 1.49845 Alpha virt. eigenvalues -- 1.50318 1.51259 1.52465 1.52597 1.53574 Alpha virt. eigenvalues -- 1.54806 1.55985 1.58289 1.59218 1.61683 Alpha virt. eigenvalues -- 1.62526 1.65065 1.65487 1.67218 1.68397 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2.28968 Alpha virt. eigenvalues -- 2.29446 2.31103 2.31183 2.31433 2.32207 Alpha virt. eigenvalues -- 2.33739 2.34021 2.34901 2.35250 2.35903 Alpha virt. eigenvalues -- 2.38101 2.38421 2.39204 2.39360 2.39825 Alpha virt. eigenvalues -- 2.40145 2.42087 2.43019 2.43771 2.44811 Alpha virt. eigenvalues -- 2.46210 2.47506 2.47951 2.48684 2.49033 Alpha virt. eigenvalues -- 2.49643 2.50340 2.50912 2.52165 2.52931 Alpha virt. eigenvalues -- 2.54534 2.55792 2.56626 2.56813 2.57901 Alpha virt. eigenvalues -- 2.58130 2.58886 2.60814 2.61315 2.62406 Alpha virt. eigenvalues -- 2.62770 2.63430 2.63828 2.64552 2.64838 Alpha virt. eigenvalues -- 2.65298 2.67498 2.67669 2.68874 2.69414 Alpha virt. eigenvalues -- 2.70428 2.71785 2.73262 2.74259 2.74463 Alpha virt. eigenvalues -- 2.76248 2.77028 2.78531 2.80051 2.81304 Alpha virt. eigenvalues -- 2.82009 2.82953 2.83288 2.85234 2.86848 Alpha virt. eigenvalues -- 2.88197 2.89659 2.90245 2.92022 2.92909 Alpha virt. eigenvalues -- 2.94975 2.95783 3.00646 3.02095 3.04211 Alpha virt. eigenvalues -- 3.04375 3.05172 3.06571 3.07407 3.11149 Alpha virt. eigenvalues -- 3.12554 3.16095 3.16963 3.18145 3.20130 Alpha virt. eigenvalues -- 3.21553 3.23936 3.25289 3.28006 3.32022 Alpha virt. eigenvalues -- 3.34648 3.34956 3.37101 3.38208 3.44135 Alpha virt. eigenvalues -- 3.45452 3.46562 3.47424 3.48356 3.49826 Alpha virt. eigenvalues -- 3.50736 3.55856 3.57312 3.75927 3.77445 Alpha virt. eigenvalues -- 3.81737 3.93272 4.01813 4.03916 4.04084 Alpha virt. eigenvalues -- 4.07464 4.09273 4.10628 4.12842 4.13524 Alpha virt. eigenvalues -- 4.16792 4.19805 4.22204 4.24345 4.29100 Alpha virt. eigenvalues -- 4.31940 4.36097 4.37915 4.40826 4.42104 Alpha virt. eigenvalues -- 4.43104 4.45283 4.50325 4.61528 4.62310 Alpha virt. eigenvalues -- 4.65645 4.73193 4.83298 4.88863 5.25685 Alpha virt. eigenvalues -- 5.70028 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.354135 -0.000065 0.000000 -0.000404 -0.000007 -0.000002 2 F -0.000065 9.104232 0.000000 0.000017 -0.000039 -0.000001 3 F 0.000000 0.000000 9.086183 0.000000 0.000000 0.000000 4 O -0.000404 0.000017 0.000000 8.222561 -0.002289 0.003108 5 N -0.000007 -0.000039 0.000000 -0.002289 6.680532 0.284586 6 N -0.000002 -0.000001 0.000000 0.003108 0.284586 6.790694 7 N 0.000000 0.000000 0.000000 -0.000034 -0.075505 -0.063595 8 N -0.080980 0.000000 0.000000 -0.015536 -0.000012 -0.000031 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000268 -0.108932 0.462510 11 C 0.000000 -0.000026 0.000000 0.000459 0.377257 -0.102372 12 C 0.001324 -0.006774 0.000000 -0.056603 0.257038 -0.050501 13 C 0.001175 0.001520 -0.000028 0.229254 -0.049068 -0.002192 14 C -0.055287 -0.007317 0.000000 -0.042997 0.003464 0.000012 15 C 0.000615 -0.000119 0.000000 -0.005794 -0.000078 0.000000 16 C 0.297350 0.000257 0.000000 -0.009857 0.000107 -0.000042 17 C 0.304309 0.000000 0.000000 -0.000035 0.000000 0.000001 18 C -0.075422 0.000000 0.000000 0.000425 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004077 0.000000 0.000000 0.000078 0.000000 -0.000003 21 C 0.000281 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 0.000046 0.000000 0.000000 -0.000101 0.000000 0.000002 26 C -0.000199 -0.059893 0.003459 -0.046309 -0.003073 -0.000082 27 C 0.000003 0.002805 -0.038557 -0.007642 0.000946 0.000029 28 C 0.000000 -0.000047 0.290604 0.000742 -0.000014 0.000001 29 C 0.000000 0.002816 -0.043596 -0.000005 0.000011 0.000000 30 C -0.000001 -0.042677 0.003246 -0.000062 -0.000007 0.000001 31 C -0.000027 0.277733 0.000112 0.002941 -0.001080 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005686 -0.050418 33 H 0.000000 -0.000012 0.000000 0.000016 -0.045699 0.003722 34 H 0.001108 0.000001 0.000000 0.280264 -0.000579 0.002460 35 H -0.001953 0.016557 0.000000 0.003542 0.000015 -0.000002 36 H -0.031021 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000052 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 0.000053 0.000000 0.000000 0.000090 0.000000 -0.000003 41 H 0.000000 -0.000015 -0.000901 0.016434 -0.000032 0.000008 42 H 0.000000 -0.000020 -0.001099 0.000000 0.000000 0.000000 43 H 0.000000 0.000024 -0.000019 0.000000 0.000000 0.000000 44 H 0.000143 0.015197 0.000000 0.003380 -0.032457 0.003106 45 H -0.000638 0.000132 0.000000 -0.002258 -0.032240 0.005260 46 H 0.000113 -0.000005 0.000000 0.011741 -0.000001 0.000000 47 H 0.003043 -0.000003 0.000000 0.000164 0.000001 0.000000 48 H -0.000257 0.000040 0.000000 0.000027 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080980 0.000000 0.000000 0.000000 0.001324 2 F 0.000000 0.000000 0.000000 0.000000 -0.000026 -0.006774 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000034 -0.015536 0.000000 0.000268 0.000459 -0.056603 5 N -0.075505 -0.000012 0.000000 -0.108932 0.377257 0.257038 6 N -0.063595 -0.000031 0.000000 0.462510 -0.102372 -0.050501 7 N 6.733459 0.000000 0.000000 0.450429 0.508577 0.005750 8 N 0.000000 6.961233 0.000000 0.000000 -0.000002 -0.005109 9 N 0.000000 0.000000 6.714759 0.000000 0.000000 0.000000 10 C 0.450429 0.000000 0.000000 4.685106 -0.114873 0.008215 11 C 0.508577 -0.000002 0.000000 -0.114873 4.693976 -0.036960 12 C 0.005750 -0.005109 0.000000 0.008215 -0.036960 5.032046 13 C -0.000005 -0.003118 0.000000 0.000274 -0.003634 0.328309 14 C 0.000000 -0.056981 0.000000 0.000005 0.000095 -0.062150 15 C 0.000000 -0.005367 0.000000 0.000000 0.000000 0.004717 16 C 0.000000 0.402682 0.000000 0.000001 -0.000009 -0.007712 17 C 0.000000 -0.098281 0.000000 0.000000 0.000000 -0.000067 18 C 0.000000 0.400346 0.000000 0.000000 0.000000 -0.000010 19 C 0.000000 0.000000 0.888832 0.000000 0.000000 0.000000 20 C 0.000000 -0.061147 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004747 -0.000091 0.000000 0.000000 0.000000 22 C 0.000000 -0.000114 -0.000131 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.099736 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000087 0.000000 0.000000 0.000000 25 C 0.000000 -0.007680 -0.000090 0.000000 0.000000 -0.000003 26 C -0.000212 0.000044 0.000000 -0.000033 0.003907 -0.063376 27 C -0.000157 -0.000005 0.000000 0.000060 0.001867 0.000660 28 C -0.000015 0.000000 0.000000 0.000002 -0.000001 -0.000020 29 C -0.000001 0.000000 0.000000 0.000000 -0.000060 0.000002 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000332 -0.000096 31 C 0.000036 0.000005 0.000000 0.000001 -0.000050 -0.001255 32 H -0.043524 0.000000 0.000000 0.398043 0.006190 -0.000151 33 H -0.031454 0.000000 0.000000 0.005535 0.383789 0.002130 34 H 0.000004 0.052115 0.000000 0.000018 0.000046 -0.002520 35 H 0.000000 0.004255 0.000000 0.000000 -0.000002 -0.001673 36 H 0.000000 0.004567 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 0.000576 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000548 0.000000 0.000000 0.000000 40 H 0.000000 0.010960 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000002 0.000000 0.000027 -0.000030 0.000501 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 0.000116 0.000173 0.000000 -0.000232 -0.000871 0.355967 45 H -0.000206 0.002622 0.000000 0.000014 0.004289 0.367426 46 H 0.000000 0.004433 0.000000 0.000000 0.000000 0.000424 47 H 0.000000 -0.000343 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000069 13 14 15 16 17 18 1 S 0.001175 -0.055287 0.000615 0.297350 0.304309 -0.075422 2 F 0.001520 -0.007317 -0.000119 0.000257 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.229254 -0.042997 -0.005794 -0.009857 -0.000035 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0.000002 25 C 0.000000 0.000000 0.000000 0.000355 0.000000 -0.000188 26 C 0.400180 0.000000 0.000497 0.006086 -0.009439 0.000000 27 C -0.027601 0.000001 -0.000354 0.000146 -0.000283 0.000000 28 C -0.045396 0.000000 -0.000040 -0.000007 0.000010 0.000000 29 C -0.021662 0.000000 0.000062 0.000000 -0.000017 0.000000 30 C 0.502647 0.000000 0.000926 0.000003 0.000238 0.000000 31 C 4.685021 0.000000 0.002068 -0.000121 0.002044 0.000000 32 H 0.000000 0.562658 -0.000149 0.000000 0.000000 0.000000 33 H 0.002068 -0.000149 0.537282 -0.000003 -0.000001 0.000000 34 H -0.000121 0.000000 -0.000003 0.362157 -0.000001 -0.000003 35 H 0.002044 0.000000 -0.000001 -0.000001 0.602142 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.513720 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002217 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 0.001444 0.000000 -0.000007 41 H 0.005349 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0.000000 0.000000 -0.000001 -0.032173 -0.000062 27 C 0.000000 0.000000 0.000000 0.000000 0.364301 0.006112 28 C 0.000000 0.000000 0.000000 0.000000 -0.038081 -0.033154 29 C 0.000000 0.000000 0.000000 0.000000 0.006003 0.365714 30 C 0.000000 0.000000 0.000000 0.000000 -0.000221 -0.034730 31 C 0.000000 0.000000 0.000000 0.000000 0.005349 0.004056 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 34 H 0.000000 0.000000 -0.000001 0.001444 -0.000305 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002217 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.598586 -0.005301 0.000016 -0.000154 0.000000 0.000000 38 H -0.005301 0.576840 -0.000151 0.000016 0.000000 0.000000 39 H 0.000016 -0.000151 0.574586 -0.005067 0.000000 0.000000 40 H -0.000154 0.000016 -0.005067 0.575703 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.551352 -0.000136 42 H 0.000000 0.000000 0.000000 0.000000 -0.000136 0.575107 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005937 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 0.000068 0.000068 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 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000143 -0.000638 0.000113 0.003043 -0.000257 2 F 0.000024 0.015197 0.000132 -0.000005 -0.000003 0.000040 3 F -0.000019 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003380 -0.002258 0.011741 0.000164 0.000027 5 N 0.000000 -0.032457 -0.032240 -0.000001 0.000001 0.000000 6 N 0.000000 0.003106 0.005260 0.000000 0.000000 0.000000 7 N 0.000000 0.000116 -0.000206 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002622 0.004433 -0.000343 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000232 0.000014 0.000000 0.000000 0.000000 11 C -0.000002 -0.000871 0.004289 0.000000 0.000000 0.000000 12 C 0.000005 0.355967 0.367426 0.000424 -0.000068 0.000069 13 C -0.000133 -0.030182 -0.033053 -0.006707 0.004352 -0.008242 14 C 0.000000 0.001275 -0.009931 -0.033326 -0.029359 -0.028512 15 C 0.000001 -0.000132 0.000056 0.383173 0.378129 0.378276 16 C 0.000000 0.000299 0.006583 -0.008573 -0.003270 0.005347 17 C 0.000000 0.000001 -0.000125 -0.000005 -0.000108 0.000001 18 C 0.000000 -0.000011 0.000564 0.000031 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000028 -0.000003 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 0.006106 -0.009073 0.005256 -0.001687 0.000071 0.008072 27 C 0.000238 -0.000150 -0.000084 0.000463 0.000016 0.000339 28 C 0.003345 0.000007 0.000001 -0.000001 0.000001 -0.000094 29 C -0.032226 -0.000014 0.000000 -0.000001 0.000000 -0.000020 30 C 0.359982 0.000170 0.000000 0.000004 0.000000 -0.000020 31 C -0.030851 0.000271 0.000121 0.000047 0.000072 0.001734 32 H 0.000000 0.000006 -0.000017 0.000000 0.000000 0.000000 33 H 0.000015 0.001157 -0.000113 0.000000 0.000000 0.000000 34 H 0.000000 0.000048 0.002607 0.000024 -0.000046 -0.000033 35 H 0.000002 0.001016 0.000189 0.005106 -0.003230 -0.003416 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 0.000068 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000068 0.000003 -0.000002 42 H -0.005937 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.574866 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.574450 -0.023873 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023873 0.560027 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.568033 -0.028548 -0.026399 47 H 0.000000 -0.000001 -0.000003 -0.028548 0.591190 -0.028326 48 H -0.000001 -0.000006 -0.000005 -0.026399 -0.028326 0.577329 Mulliken charges: 1 1 S 0.278521 2 F -0.304321 3 F -0.299403 4 O -0.585589 5 N -0.258534 6 N -0.286243 7 N -0.483671 8 N -0.514227 9 N -0.504591 10 C 0.213563 11 C 0.278773 12 C -0.069562 13 C 0.271973 14 C -0.123222 15 C -0.308803 16 C 0.088553 17 C -0.343516 18 C 0.268734 19 C 0.248422 20 C 0.102843 21 C -0.129071 22 C -0.088982 23 C 0.100167 24 C -0.084869 25 C -0.117253 26 C -0.002713 27 C -0.158057 28 C 0.357944 29 C -0.141434 30 C -0.136488 31 C 0.306943 32 H 0.121672 33 H 0.140820 34 H 0.337053 35 H 0.125989 36 H 0.159354 37 H 0.109198 38 H 0.126494 39 H 0.128050 40 H 0.125107 41 H 0.142140 42 H 0.124143 43 H 0.124574 44 H 0.140257 45 H 0.147457 46 H 0.131558 47 H 0.116289 48 H 0.123959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.278521 2 F -0.304321 3 F -0.299403 4 O -0.248536 5 N -0.258534 6 N -0.286243 7 N -0.483671 8 N -0.514227 9 N -0.504591 10 C 0.335234 11 C 0.419593 12 C 0.218152 13 C 0.271973 14 C 0.002767 15 C 0.063003 16 C 0.088553 17 C -0.184162 18 C 0.268734 19 C 0.248422 20 C 0.102843 21 C -0.019873 22 C 0.037512 23 C 0.100167 24 C 0.043181 25 C 0.007855 26 C -0.002713 27 C -0.015918 28 C 0.357944 29 C -0.017291 30 C -0.011914 31 C 0.306943 APT charges: 1 1 S -0.175419 2 F -0.570356 3 F -0.594706 4 O -0.803790 5 N -0.310443 6 N -0.274593 7 N -0.566526 8 N -0.658891 9 N -0.499451 10 C 0.264806 11 C 0.359154 12 C 0.287861 13 C 0.589620 14 C 0.001784 15 C 0.004254 16 C 0.442780 17 C -0.058825 18 C 0.165792 19 C 0.376112 20 C 0.277628 21 C -0.165627 22 C 0.056631 23 C -0.087054 24 C 0.079790 25 C -0.173619 26 C -0.030623 27 C -0.134953 28 C 0.621144 29 C -0.083557 30 C -0.033225 31 C 0.448135 32 H 0.057512 33 H 0.086758 34 H 0.476164 35 H 0.015557 36 H 0.107812 37 H 0.047318 38 H 0.050141 39 H 0.052273 40 H 0.076510 41 H 0.126913 42 H 0.069028 43 H 0.066900 44 H 0.020263 45 H -0.002005 46 H 0.024623 47 H -0.014795 48 H -0.014806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.175419 2 F -0.570356 3 F -0.594706 4 O -0.327626 5 N -0.310443 6 N -0.274593 7 N -0.566526 8 N -0.658891 9 N -0.499451 10 C 0.322318 11 C 0.445912 12 C 0.306119 13 C 0.589620 14 C 0.017341 15 C -0.000723 16 C 0.442780 17 C 0.048987 18 C 0.165792 19 C 0.376112 20 C 0.277628 21 C -0.118309 22 C 0.106772 23 C -0.087054 24 C 0.132063 25 C -0.097109 26 C -0.030623 27 C -0.008041 28 C 0.621144 29 C -0.014528 30 C 0.033675 31 C 0.448135 Electronic spatial extent (au): = 100127.7525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.5261 Y= 0.4567 Z= -2.8515 Tot= 9.9542 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.3745 YY= -196.3341 ZZ= -226.0295 XY= -77.5399 XZ= -73.3781 YZ= -7.2090 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5382 YY= 10.5786 ZZ= -19.1168 XY= -77.5399 XZ= -73.3781 YZ= -7.2090 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -273.2252 YYY= -5074.2643 ZZZ= -3793.5980 XYY= -821.7693 XXY= -1657.2130 XXZ= -1187.7135 XZZ= -845.2128 YZZ= -1544.7420 YYZ= -1200.1102 XYZ= -448.5333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4042.0743 YYYY= -92976.5471 ZZZZ= -57467.0068 XXXY= -2007.9420 XXXZ= -2604.4570 YYYX= -9882.6760 YYYZ= -26910.8138 ZZZX= -10810.3333 ZZZY= -23582.3170 XXYY= -15936.1644 XXZZ= -10599.6926 YYZZ= -21642.1136 XXYZ= -8313.7003 YYXZ= -4071.6292 ZZXY= -4474.5806 N-N= 3.103321880458D+03 E-N=-1.040750999274D+04 KE= 1.781566530828D+03 Exact polarizability: 351.198 -58.451 231.412 42.280 -90.567 394.302 Approx polarizability: 527.747-104.398 308.425 35.473-101.869 500.902 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 --- -2.9119 -1.6944 -0.0020 -0.0020 -0.0008 2.8316 Low frequencies --- 14.3783 23.4754 25.5410 Diagonal vibrational polarizability: 65.1792017 78.6739984 79.6327782 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 -- 14.3644 23.4294 25.5264 Red. masses -- 8.7806 6.2024 4.4528 Frc consts -- 0.0011 0.0020 0.0017 IR Inten -- 0.2080 0.1971 0.1567 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.00 0.08 0.03 0.02 -0.01 -0.02 2 9 -0.01 -0.07 -0.05 -0.04 -0.06 -0.10 -0.01 -0.02 0.05 3 9 0.06 -0.05 0.04 0.07 -0.03 0.05 -0.01 0.12 -0.03 4 8 0.04 0.06 0.06 -0.03 0.05 0.03 0.02 -0.04 -0.04 5 7 -0.07 0.12 -0.06 -0.06 0.00 0.06 0.01 -0.04 -0.01 6 7 -0.04 0.19 -0.07 -0.17 0.01 0.20 0.05 -0.05 -0.06 7 7 -0.17 0.20 -0.12 0.06 -0.10 0.16 -0.04 0.01 -0.01 8 7 0.03 0.00 0.03 -0.02 0.01 -0.02 0.02 -0.05 -0.02 9 7 -0.08 -0.28 -0.04 0.08 0.00 -0.12 -0.05 0.02 0.08 10 6 -0.10 0.24 -0.11 -0.10 -0.05 0.25 0.02 -0.02 -0.06 11 6 -0.15 0.12 -0.09 0.08 -0.07 0.03 -0.04 0.00 0.02 12 6 -0.03 0.05 -0.02 -0.08 0.04 -0.04 0.02 -0.06 0.01 13 6 0.02 0.02 0.02 -0.04 0.02 -0.01 0.02 -0.04 -0.02 14 6 0.04 0.00 0.03 -0.03 0.00 -0.01 0.02 -0.05 -0.02 15 6 0.08 -0.03 0.07 -0.01 -0.01 0.00 0.04 -0.05 -0.03 16 6 0.04 0.03 0.04 -0.03 0.02 -0.01 0.02 -0.05 -0.02 17 6 0.05 0.10 0.06 0.02 0.08 0.02 0.02 0.01 -0.01 18 6 0.04 0.04 0.04 0.00 0.04 -0.01 0.02 -0.01 -0.01 19 6 -0.06 -0.22 -0.02 0.06 0.01 -0.10 -0.04 0.01 0.06 20 6 0.02 -0.01 0.03 0.02 0.03 -0.03 0.01 0.00 0.00 21 6 0.03 0.00 0.03 0.10 0.14 -0.01 0.08 0.20 0.03 22 6 0.01 -0.07 0.02 0.11 0.13 -0.03 0.06 0.21 0.05 23 6 -0.03 -0.15 0.00 0.04 0.02 -0.07 -0.02 0.01 0.04 24 6 -0.05 -0.15 -0.01 -0.04 -0.09 -0.09 -0.09 -0.20 0.02 25 6 -0.02 -0.09 0.01 -0.05 -0.08 -0.07 -0.08 -0.20 0.00 26 6 0.02 -0.02 0.01 -0.01 -0.01 -0.02 0.00 0.00 0.00 27 6 0.04 -0.01 0.03 0.01 -0.01 0.02 0.00 0.04 -0.02 28 6 0.04 -0.06 0.02 0.04 -0.04 0.01 -0.01 0.08 -0.01 29 6 0.03 -0.10 -0.02 0.04 -0.07 -0.03 -0.03 0.09 0.02 30 6 0.01 -0.11 -0.04 0.01 -0.08 -0.07 -0.03 0.05 0.04 31 6 0.01 -0.07 -0.03 -0.01 -0.05 -0.06 -0.01 0.01 0.03 32 1 -0.09 0.31 -0.13 -0.16 -0.05 0.36 0.04 -0.02 -0.09 33 1 -0.18 0.07 -0.08 0.19 -0.10 -0.07 -0.08 0.02 0.06 34 1 0.03 0.06 0.05 -0.05 0.04 0.02 0.04 -0.05 -0.04 35 1 0.03 -0.03 0.01 -0.04 -0.01 -0.03 0.02 -0.06 -0.03 36 1 0.06 0.14 0.07 0.03 0.11 0.04 0.02 0.02 0.00 37 1 0.07 0.05 0.05 0.15 0.23 0.02 0.15 0.37 0.03 38 1 0.02 -0.06 0.02 0.17 0.21 -0.01 0.12 0.37 0.07 39 1 -0.08 -0.21 -0.02 -0.09 -0.18 -0.13 -0.16 -0.35 0.01 40 1 -0.04 -0.09 0.01 -0.11 -0.16 -0.09 -0.14 -0.35 -0.02 41 1 0.06 0.02 0.06 0.02 0.02 0.05 0.01 0.03 -0.05 42 1 0.03 -0.14 -0.03 0.06 -0.09 -0.04 -0.04 0.12 0.03 43 1 0.00 -0.15 -0.07 0.01 -0.10 -0.10 -0.03 0.06 0.06 44 1 -0.06 0.00 -0.02 -0.04 0.06 -0.12 0.00 -0.06 0.05 45 1 0.01 0.07 -0.01 -0.18 0.06 -0.04 0.06 -0.08 0.01 46 1 0.09 0.00 0.09 0.00 0.01 0.01 0.04 -0.04 -0.02 47 1 0.09 -0.05 0.08 0.00 -0.02 0.00 0.04 -0.05 -0.04 48 1 0.08 -0.06 0.06 -0.01 -0.02 0.00 0.06 -0.04 -0.03 4 5 6 A A A Frequencies -- 32.7311 36.0535 47.3378 Red. masses -- 7.2689 10.3478 7.1674 Frc consts -- 0.0046 0.0079 0.0095 IR Inten -- 1.9183 0.5652 0.4415 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.02 -0.02 0.08 0.08 0.06 0.22 0.02 2 9 0.09 0.08 0.00 -0.13 -0.21 -0.08 0.03 -0.02 0.03 3 9 0.10 -0.12 0.13 0.22 0.35 0.17 -0.02 0.00 -0.06 4 8 -0.07 -0.07 0.07 -0.06 -0.07 0.00 0.02 -0.09 -0.06 5 7 -0.01 0.00 0.00 -0.01 -0.06 -0.08 -0.02 -0.08 0.04 6 7 0.07 -0.02 -0.11 0.01 -0.07 -0.10 0.04 -0.16 -0.05 7 7 -0.11 0.10 -0.05 0.05 -0.16 -0.19 -0.14 0.10 0.20 8 7 -0.09 -0.02 0.00 -0.04 -0.01 0.03 -0.03 -0.11 -0.05 9 7 0.16 0.14 -0.14 0.04 -0.02 -0.05 0.04 0.08 -0.03 10 6 0.01 0.04 -0.13 0.04 -0.13 -0.16 -0.04 -0.04 0.04 11 6 -0.12 0.07 0.04 0.02 -0.11 -0.13 -0.13 0.07 0.19 12 6 0.00 -0.03 0.06 -0.03 -0.03 -0.04 0.00 -0.12 0.01 13 6 -0.03 -0.02 0.05 -0.05 -0.05 -0.01 0.02 -0.09 -0.04 14 6 -0.07 0.04 0.03 -0.06 -0.03 0.02 0.02 -0.10 -0.06 15 6 -0.14 0.06 -0.01 -0.08 -0.05 0.05 0.07 -0.12 -0.03 16 6 -0.09 0.00 0.02 -0.04 0.00 0.04 0.00 -0.04 -0.04 17 6 -0.08 -0.06 0.01 -0.01 0.09 0.07 0.03 0.22 0.04 18 6 -0.08 -0.05 -0.01 -0.02 0.03 0.05 -0.01 0.03 -0.01 19 6 0.10 0.09 -0.11 0.03 -0.01 -0.03 0.02 0.05 -0.02 20 6 -0.05 -0.04 -0.03 -0.01 0.02 0.03 -0.03 0.00 -0.01 21 6 0.03 0.03 -0.01 -0.02 -0.06 0.02 -0.05 -0.08 -0.02 22 6 0.07 0.06 -0.04 -0.01 -0.07 0.00 -0.04 -0.07 -0.03 23 6 0.04 0.03 -0.08 0.01 0.00 -0.01 0.00 0.02 -0.02 24 6 -0.04 -0.05 -0.10 0.02 0.08 0.00 0.02 0.08 -0.01 25 6 -0.09 -0.08 -0.08 0.01 0.08 0.02 0.00 0.06 -0.01 26 6 0.03 -0.02 0.06 -0.04 -0.05 0.00 0.02 -0.04 -0.02 27 6 0.03 -0.07 0.09 0.05 0.09 0.06 0.01 -0.04 -0.04 28 6 0.10 -0.07 0.09 0.12 0.19 0.09 -0.01 0.00 -0.03 29 6 0.16 -0.01 0.07 0.09 0.13 0.06 0.00 0.02 0.00 30 6 0.15 0.04 0.04 0.00 -0.02 0.00 0.01 0.02 0.02 31 6 0.09 0.03 0.03 -0.06 -0.10 -0.03 0.02 -0.02 0.01 32 1 0.05 0.04 -0.21 0.06 -0.15 -0.19 -0.01 -0.07 0.00 33 1 -0.21 0.10 0.12 0.02 -0.12 -0.13 -0.20 0.16 0.29 34 1 -0.11 -0.08 0.06 -0.06 -0.05 0.00 0.02 -0.11 -0.07 35 1 -0.04 0.09 0.04 -0.06 -0.03 0.02 0.02 -0.11 -0.10 36 1 -0.07 -0.08 0.00 0.01 0.14 0.10 0.05 0.38 0.08 37 1 0.05 0.06 0.02 -0.04 -0.12 0.04 -0.08 -0.15 -0.02 38 1 0.14 0.12 -0.02 -0.02 -0.13 0.00 -0.06 -0.12 -0.03 39 1 -0.07 -0.07 -0.14 0.04 0.13 -0.01 0.04 0.14 -0.01 40 1 -0.15 -0.14 -0.09 0.02 0.14 0.02 0.02 0.11 0.00 41 1 -0.01 -0.12 0.11 0.08 0.15 0.09 0.00 -0.06 -0.07 42 1 0.21 -0.01 0.08 0.14 0.20 0.09 -0.01 0.05 0.00 43 1 0.20 0.09 0.02 -0.02 -0.07 -0.03 0.01 0.04 0.04 44 1 -0.02 -0.04 0.10 -0.02 -0.02 -0.05 -0.01 -0.13 0.05 45 1 0.05 -0.04 0.06 -0.02 0.00 -0.02 0.02 -0.17 0.00 46 1 -0.16 0.02 -0.03 -0.09 -0.06 0.06 0.06 -0.12 0.03 47 1 -0.16 0.09 -0.01 -0.09 -0.03 0.06 0.06 -0.11 -0.05 48 1 -0.13 0.09 0.00 -0.08 -0.07 0.04 0.12 -0.15 -0.03 7 8 9 A A A Frequencies -- 59.3535 66.5865 77.2994 Red. masses -- 7.5386 6.0279 6.0951 Frc consts -- 0.0156 0.0157 0.0215 IR Inten -- 2.4275 0.3586 0.3841 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 0.01 0.03 0.01 0.07 0.03 0.10 2 9 0.03 0.04 0.07 -0.08 -0.10 -0.06 -0.01 0.07 -0.11 3 9 -0.04 0.00 -0.03 0.02 0.06 0.01 0.04 -0.03 0.01 4 8 0.04 0.01 0.02 0.02 0.07 0.02 -0.09 -0.02 -0.06 5 7 0.00 0.02 -0.02 0.07 0.06 0.02 -0.04 0.00 -0.04 6 7 -0.08 0.20 0.13 0.11 -0.07 -0.07 -0.06 -0.03 -0.02 7 7 0.04 -0.09 -0.18 0.07 0.08 0.10 -0.03 0.02 0.05 8 7 -0.03 -0.13 -0.03 0.00 0.00 0.01 0.04 -0.05 -0.05 9 7 0.11 0.27 0.06 0.06 0.18 0.05 -0.08 0.04 0.25 10 6 -0.05 0.13 0.03 0.11 -0.05 -0.02 -0.06 -0.01 0.03 11 6 0.07 -0.15 -0.20 0.04 0.15 0.12 -0.02 0.03 0.00 12 6 0.01 -0.01 0.02 0.04 0.09 0.00 -0.05 0.02 -0.07 13 6 0.02 -0.01 0.02 0.02 0.08 0.02 -0.07 0.00 -0.05 14 6 0.04 -0.03 0.00 0.02 0.09 0.04 -0.09 0.05 0.01 15 6 0.08 -0.03 0.00 -0.02 0.10 0.02 -0.25 0.10 -0.05 16 6 0.01 -0.03 -0.01 0.02 0.06 0.03 0.01 0.00 0.01 17 6 -0.01 0.03 0.00 -0.03 -0.07 -0.02 0.11 -0.03 0.03 18 6 -0.04 -0.11 -0.03 -0.03 -0.07 -0.02 0.09 -0.06 -0.04 19 6 0.04 0.11 0.03 0.02 0.06 0.02 -0.01 -0.01 0.13 20 6 -0.07 -0.16 -0.03 -0.05 -0.11 -0.02 0.09 -0.07 -0.04 21 6 -0.08 -0.16 -0.03 -0.05 -0.10 -0.02 0.05 -0.06 -0.04 22 6 -0.06 -0.10 -0.02 -0.04 -0.06 -0.01 0.02 -0.04 0.00 23 6 -0.03 -0.05 0.00 -0.03 -0.05 0.00 0.04 -0.05 0.05 24 6 -0.05 -0.10 -0.01 -0.05 -0.11 -0.01 0.09 -0.07 0.06 25 6 -0.07 -0.16 -0.02 -0.06 -0.14 -0.02 0.11 -0.08 0.01 26 6 0.01 0.00 0.02 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 -0.01 -0.01 0.00 0.04 0.09 0.02 -0.04 -0.03 -0.03 28 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.01 0.05 0.03 -0.10 -0.15 -0.07 0.09 0.07 -0.03 30 6 0.01 0.06 0.06 -0.12 -0.19 -0.08 0.08 0.09 -0.06 31 6 0.02 0.03 0.05 -0.06 -0.08 -0.04 0.00 0.05 -0.07 32 1 -0.10 0.24 0.10 0.14 -0.13 -0.07 -0.07 -0.03 0.06 33 1 0.14 -0.31 -0.34 0.01 0.25 0.20 -0.01 0.05 0.00 34 1 0.01 -0.05 -0.01 0.03 0.08 0.02 -0.08 -0.04 -0.07 35 1 0.03 -0.04 -0.02 0.02 0.10 0.06 -0.08 0.11 0.12 36 1 -0.02 0.09 0.01 -0.04 -0.11 -0.04 0.15 -0.03 0.06 37 1 -0.09 -0.18 -0.04 -0.05 -0.09 -0.03 0.04 -0.05 -0.08 38 1 -0.05 -0.08 -0.02 -0.03 -0.03 -0.01 -0.02 -0.03 -0.01 39 1 -0.03 -0.08 0.00 -0.05 -0.11 0.00 0.10 -0.07 0.10 40 1 -0.07 -0.18 -0.03 -0.06 -0.16 -0.02 0.16 -0.09 0.02 41 1 -0.01 -0.03 -0.03 0.09 0.18 0.06 -0.08 -0.08 -0.02 42 1 -0.02 0.07 0.04 -0.14 -0.23 -0.10 0.14 0.10 -0.01 43 1 0.01 0.08 0.08 -0.18 -0.30 -0.12 0.12 0.14 -0.07 44 1 -0.02 -0.04 0.05 0.07 0.12 -0.04 -0.03 0.03 -0.09 45 1 0.07 -0.01 0.03 0.00 0.11 0.00 -0.08 0.03 -0.07 46 1 0.08 -0.02 0.02 -0.01 0.10 -0.02 -0.26 0.05 -0.18 47 1 0.08 -0.04 -0.02 -0.01 0.10 0.04 -0.26 0.13 0.02 48 1 0.10 -0.03 0.00 -0.05 0.12 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 89.1224 106.6132 141.0713 Red. masses -- 5.4091 5.7516 5.9668 Frc consts -- 0.0253 0.0385 0.0700 IR Inten -- 0.0347 0.1141 3.7481 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 0.01 -0.10 0.03 -0.01 0.00 -0.09 -0.04 -0.09 0.01 3 9 0.01 0.08 -0.06 -0.01 -0.01 -0.09 -0.03 -0.03 0.01 4 8 0.00 -0.18 -0.08 0.01 0.03 -0.05 -0.01 0.00 0.04 5 7 0.14 -0.07 -0.06 0.00 0.01 -0.09 0.06 0.00 -0.05 6 7 0.08 0.11 0.07 -0.04 -0.04 -0.07 0.04 0.00 -0.03 7 7 -0.01 0.16 0.09 0.02 0.05 0.08 0.04 0.06 0.04 8 7 -0.02 0.03 0.02 0.02 0.10 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 -0.24 0.08 0.23 10 6 -0.01 0.24 0.15 -0.02 -0.02 0.04 0.03 0.03 0.03 11 6 0.08 -0.03 -0.04 0.04 0.07 0.00 0.06 0.03 -0.01 12 6 0.15 -0.09 -0.02 -0.02 0.05 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.08 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.03 0.03 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.21 0.05 0.00 0.06 -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 0.00 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.01 -0.02 0.03 0.09 -0.01 0.01 -0.02 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.02 0.01 -0.05 -0.01 0.10 0.03 0.00 -0.09 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.02 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.13 23 6 -0.01 0.02 0.00 -0.04 -0.07 0.05 0.07 0.00 -0.16 24 6 -0.01 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 0.01 -0.14 26 6 0.02 -0.07 -0.03 -0.03 -0.05 -0.09 -0.02 -0.05 0.01 27 6 0.02 -0.03 -0.05 -0.05 -0.07 -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 -0.03 0.01 -0.01 0.08 0.16 -0.02 0.03 0.07 0.06 30 6 -0.03 -0.04 0.01 0.08 0.15 -0.03 0.02 0.05 0.05 31 6 0.00 -0.07 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.08 0.39 0.26 -0.04 -0.06 0.08 0.01 0.04 0.05 33 1 0.11 -0.14 -0.12 0.07 0.13 0.00 0.07 0.04 -0.02 34 1 -0.01 -0.15 -0.06 0.07 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.12 0.07 0.00 -0.07 0.00 -0.02 -0.07 -0.11 36 1 -0.03 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.02 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.08 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.00 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.04 -0.02 -0.08 -0.08 -0.13 -0.13 -0.04 -0.08 0.00 42 1 -0.04 0.04 0.00 0.14 0.25 0.01 0.06 0.12 0.08 43 1 -0.05 -0.05 0.04 0.13 0.23 0.01 0.04 0.08 0.07 44 1 0.13 -0.08 0.04 0.02 0.06 -0.21 0.05 0.05 -0.06 45 1 0.21 -0.10 -0.02 -0.10 0.11 -0.13 0.01 0.07 -0.02 46 1 -0.27 -0.05 -0.06 0.07 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.03 0.07 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.23 0.07 0.01 0.08 -0.21 0.13 0.29 -0.27 0.13 13 14 15 A A A Frequencies -- 152.5634 159.7249 173.4141 Red. masses -- 8.3946 7.9571 7.4169 Frc consts -- 0.1151 0.1196 0.1314 IR Inten -- 6.6388 1.1203 1.7460 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 0.16 0.30 0.05 0.07 0.24 -0.02 -0.19 0.09 -0.15 3 9 0.11 0.18 0.04 0.08 0.12 0.05 0.01 -0.13 0.23 4 8 -0.02 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.03 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.10 -0.03 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 -0.04 -0.21 -0.06 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.07 0.12 0.04 11 6 -0.07 -0.08 0.00 0.06 0.02 -0.03 0.07 -0.05 -0.01 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.09 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.03 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.01 -0.09 0.09 0.10 -0.11 0.12 0.16 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.06 -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 -0.05 -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 -0.13 -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 0.04 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.09 -0.09 0.02 0.00 0.01 30 6 -0.07 -0.14 -0.10 -0.04 -0.06 -0.09 -0.02 0.04 -0.06 31 6 0.02 0.04 -0.03 -0.02 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 -0.01 -0.02 0.04 0.07 0.04 0.22 0.07 33 1 -0.08 -0.12 -0.01 0.08 0.02 -0.04 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 0.00 0.08 0.13 0.03 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 -0.09 -0.04 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.01 -0.10 0.02 0.06 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.01 -0.17 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.09 -0.19 -0.12 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.04 0.09 0.02 0.20 45 1 0.05 -0.15 0.02 0.02 0.04 -0.04 0.20 -0.09 0.07 46 1 -0.07 -0.13 0.22 0.09 -0.08 0.28 0.22 0.05 0.00 47 1 -0.07 -0.02 0.07 0.09 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.10 -0.18 0.07 0.22 -0.21 0.09 0.18 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.6135 202.5851 221.3517 Red. masses -- 5.2085 3.6834 1.3965 Frc consts -- 0.1080 0.0891 0.0403 IR Inten -- 1.3383 5.3187 0.0882 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.03 -0.03 -0.04 -0.02 -0.02 0.03 0.02 -0.01 2 9 0.07 0.05 0.16 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.09 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 0.02 -0.19 0.02 0.00 0.00 -0.01 -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 0.01 0.01 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.07 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.15 -0.02 0.00 -0.03 10 6 -0.02 0.00 0.04 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.11 0.10 -0.08 0.01 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 0.00 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 0.00 0.01 0.01 0.02 15 6 0.02 0.01 -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 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.03 0.04 -0.01 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.02 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.10 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.03 -0.02 -0.01 0.13 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.11 -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 -0.04 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.06 -0.14 0.02 0.00 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.00 0.01 -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 0.08 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.02 -0.04 0.07 0.01 0.02 -0.03 -0.01 -0.01 0.00 32 1 -0.07 -0.05 0.14 0.01 0.02 0.00 0.00 0.01 -0.01 33 1 0.18 0.16 -0.11 0.00 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.09 0.03 0.10 0.03 0.03 0.00 0.04 0.02 -0.01 35 1 -0.04 -0.06 0.00 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.10 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.00 0.03 -0.01 0.06 -0.10 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.03 -0.01 0.22 -0.09 0.04 -0.02 0.03 -0.01 39 1 -0.02 -0.04 0.01 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.03 0.03 0.00 -0.17 0.05 0.01 0.00 -0.02 -0.02 41 1 -0.07 -0.15 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 42 1 -0.03 0.00 0.09 0.00 -0.01 -0.04 0.02 0.03 0.02 43 1 -0.02 0.00 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.02 0.00 -0.03 0.04 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.15 0.15 -0.32 0.23 0.25 -0.44 0.28 0.29 -0.32 47 1 0.16 -0.16 -0.01 0.23 -0.16 0.03 0.29 -0.30 0.44 48 1 -0.23 0.09 -0.09 -0.31 0.20 -0.09 -0.56 -0.02 0.05 19 20 21 A A A Frequencies -- 224.9872 252.2527 273.4020 Red. masses -- 4.4218 6.2339 7.5846 Frc consts -- 0.1319 0.2337 0.3340 IR Inten -- 1.7271 0.1598 1.0406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.05 0.16 0.00 0.04 -0.03 -0.11 0.11 -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 0.01 4 8 -0.07 -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 0.00 0.06 6 7 0.03 0.02 0.02 -0.09 -0.09 -0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 -0.03 0.02 0.06 -0.02 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 0.01 0.09 0.02 -0.06 0.20 -0.04 9 7 0.06 0.03 -0.05 0.03 -0.05 0.03 0.16 -0.12 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 0.01 0.03 -0.03 -0.11 -0.03 -0.02 0.03 12 6 0.00 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 -0.01 14 6 -0.08 0.00 -0.02 -0.03 0.01 -0.03 -0.06 0.09 -0.08 15 6 0.13 0.01 -0.05 0.01 -0.04 0.03 0.14 0.08 -0.07 16 6 -0.14 -0.02 -0.01 0.01 0.07 0.00 -0.08 0.16 -0.06 17 6 0.05 -0.01 0.09 -0.03 -0.03 -0.04 -0.09 0.00 -0.14 18 6 0.02 0.00 -0.03 -0.01 0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.03 0.03 0.05 0.00 0.04 0.15 -0.07 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 -0.06 -0.01 22 6 -0.07 0.00 -0.01 0.03 0.00 0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 0.05 0.01 0.03 0.13 -0.05 0.13 24 6 0.00 -0.03 0.05 0.02 -0.01 0.02 0.07 -0.06 0.11 25 6 0.07 0.02 0.00 0.00 -0.04 0.02 0.06 -0.07 0.07 26 6 0.06 0.02 -0.01 0.08 0.14 0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.02 0.19 0.32 0.14 -0.07 -0.16 -0.04 28 6 0.03 0.03 -0.05 0.06 0.11 0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 -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 -0.02 0.04 0.07 0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 -0.16 0.00 0.16 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 0.09 -0.02 -0.16 -0.06 -0.03 0.05 34 1 -0.15 -0.07 0.03 -0.07 -0.04 0.00 -0.21 -0.08 0.02 35 1 -0.09 -0.04 -0.08 -0.04 -0.02 -0.05 -0.06 0.05 -0.16 36 1 0.13 0.00 0.14 -0.06 -0.08 -0.07 -0.13 -0.08 -0.18 37 1 0.01 0.09 -0.10 0.01 -0.06 0.02 0.08 -0.09 0.02 38 1 -0.12 0.01 -0.02 0.03 0.01 0.02 0.02 0.02 0.03 39 1 0.02 -0.05 0.10 0.01 0.00 0.01 0.06 -0.06 0.08 40 1 0.13 0.02 0.01 0.00 -0.05 0.02 0.14 -0.12 0.08 41 1 0.10 0.07 -0.04 0.23 0.40 0.17 -0.10 -0.21 -0.06 42 1 -0.02 -0.03 -0.06 -0.13 -0.23 -0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.01 -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 0.04 45 1 0.01 -0.01 0.02 0.01 0.07 -0.05 -0.01 -0.04 0.00 46 1 0.39 0.33 -0.24 0.10 0.08 -0.05 0.17 0.16 0.06 47 1 0.39 -0.31 0.11 0.10 -0.14 0.15 0.16 0.01 -0.20 48 1 -0.18 0.04 -0.03 -0.15 -0.08 0.01 0.27 0.08 -0.07 22 23 24 A A A Frequencies -- 285.6142 289.1670 295.2291 Red. masses -- 5.2595 5.4248 6.0052 Frc consts -- 0.2528 0.2673 0.3084 IR Inten -- 0.2096 0.6285 6.0856 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 0.09 -0.02 -0.09 -0.06 -0.02 -0.02 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.02 0.04 0.01 -0.08 -0.12 -0.06 0.02 0.24 0.27 5 7 0.02 -0.11 -0.05 -0.04 0.18 0.09 0.11 -0.18 -0.01 6 7 0.01 -0.07 -0.03 -0.02 0.12 0.05 0.14 -0.07 0.00 7 7 -0.07 0.00 0.02 0.12 0.00 -0.03 -0.09 0.03 0.01 8 7 0.06 0.17 0.07 0.01 0.01 -0.03 -0.01 -0.02 -0.05 9 7 -0.09 -0.09 -0.07 -0.02 -0.09 -0.02 0.03 -0.04 0.02 10 6 -0.05 0.01 0.02 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.09 -0.03 0.04 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.03 -0.01 0.01 0.04 0.02 -0.03 0.03 0.03 13 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.12 0.14 -0.13 -0.09 -0.15 0.09 -0.16 -0.12 0.10 16 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.08 0.08 0.09 0.08 0.24 0.05 0.02 0.12 -0.02 18 6 0.06 0.10 0.04 0.04 0.10 0.00 0.01 0.04 -0.02 19 6 0.02 0.18 0.00 0.05 0.11 0.04 0.04 0.01 0.05 20 6 -0.02 -0.09 -0.03 -0.01 -0.06 -0.03 0.01 -0.01 -0.03 21 6 -0.10 -0.14 -0.05 -0.05 -0.12 -0.04 0.01 -0.04 -0.03 22 6 -0.04 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 23 6 0.03 0.18 0.01 0.06 0.12 0.04 0.03 0.02 0.04 24 6 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.15 -0.05 -0.03 -0.13 -0.02 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 -0.05 -0.02 0.03 0.04 0.01 0.02 0.01 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 -0.07 0.07 0.05 0.11 -0.11 -0.08 0.00 0.20 0.02 33 1 -0.04 -0.13 -0.04 0.06 0.21 0.07 -0.08 -0.24 0.00 34 1 0.06 0.10 0.04 -0.09 -0.11 -0.05 -0.11 0.15 0.22 35 1 0.02 0.04 0.02 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.10 0.03 0.09 0.11 0.34 0.09 0.02 0.20 -0.01 37 1 -0.14 -0.22 -0.09 -0.09 -0.20 -0.06 -0.01 -0.06 -0.04 38 1 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.02 0.01 -0.02 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.23 -0.06 -0.04 -0.20 -0.03 0.04 -0.07 0.00 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.03 0.03 0.02 42 1 0.02 0.03 0.01 -0.01 -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 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.19 0.00 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.12 0.07 0.03 46 1 0.06 0.09 -0.05 -0.03 -0.08 0.06 -0.16 -0.13 0.07 47 1 0.05 0.15 -0.41 -0.03 -0.17 0.31 -0.15 -0.07 0.32 48 1 0.35 0.31 -0.08 -0.26 -0.29 0.05 -0.30 -0.26 0.06 25 26 27 A A A Frequencies -- 313.8022 341.1041 378.0735 Red. masses -- 7.2433 8.7329 4.1732 Frc consts -- 0.4202 0.5987 0.3515 IR Inten -- 4.1300 4.8759 4.0591 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.07 -0.02 0.00 0.01 0.06 0.07 2 9 0.02 -0.06 0.12 0.19 -0.21 0.29 0.01 0.07 0.01 3 9 0.05 -0.08 0.13 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.30 0.25 -0.22 -0.23 0.16 -0.16 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 -0.02 -0.02 -0.02 0.11 0.00 0.06 0.08 0.05 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 -0.02 0.02 0.14 0.04 9 7 0.07 -0.04 0.03 -0.03 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 0.00 -0.02 -0.03 -0.09 0.04 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.05 -0.10 13 6 0.09 0.00 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.03 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 0.04 -0.06 -0.16 -0.19 16 6 -0.11 0.02 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.07 0.04 0.03 -0.02 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.08 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 0.02 0.02 21 6 0.03 -0.01 -0.06 -0.02 0.00 0.07 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.01 0.06 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 -0.01 25 6 0.05 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.01 0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.02 -0.05 0.03 0.06 0.02 28 6 0.00 0.01 0.00 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 0.00 0.02 0.02 -0.07 0.01 0.06 0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 -0.04 -0.05 -0.01 31 6 -0.03 0.00 0.01 0.01 0.02 -0.09 -0.05 -0.07 -0.02 32 1 -0.02 -0.03 0.02 0.06 0.14 -0.05 0.10 0.05 -0.08 33 1 0.02 0.02 -0.02 -0.09 -0.15 0.06 -0.05 -0.01 0.10 34 1 0.48 0.21 -0.22 -0.11 0.20 -0.12 -0.02 0.04 0.07 35 1 0.14 0.06 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.03 0.10 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 0.10 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 -0.01 -0.02 40 1 0.10 -0.06 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.05 0.09 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.01 0.08 0.03 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.14 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.06 0.06 0.29 0.07 0.10 0.11 -0.35 45 1 0.11 -0.12 -0.03 -0.15 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.28 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.04 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.14 -0.09 0.01 -0.09 -0.07 -0.17 28 29 30 A A A Frequencies -- 388.8838 397.6153 404.6388 Red. masses -- 4.6878 2.8128 5.8891 Frc consts -- 0.4177 0.2620 0.5681 IR Inten -- 3.7692 4.3298 6.1450 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.01 2 9 0.05 0.11 0.03 -0.03 -0.04 -0.02 0.10 -0.05 0.02 3 9 -0.05 -0.09 0.00 0.03 0.01 0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.04 0.03 -0.09 0.01 0.00 -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 0.05 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 -0.02 -0.03 0.01 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 -0.02 -0.03 0.01 11 6 -0.04 -0.05 0.02 -0.04 -0.05 0.04 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.04 -0.08 0.07 13 6 0.04 -0.01 0.00 0.06 -0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.10 0.08 0.04 0.02 0.02 0.03 -0.01 0.00 15 6 0.06 0.13 0.10 0.01 0.03 0.03 -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 0.10 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 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.01 26 6 -0.04 -0.09 -0.03 0.03 0.01 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.01 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.07 0.14 0.04 -0.07 -0.03 -0.05 -0.10 0.14 -0.15 29 6 0.09 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -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 0.09 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.03 0.07 -0.06 -0.03 -0.07 0.03 33 1 -0.09 -0.08 0.04 -0.09 -0.10 0.06 0.05 0.08 -0.03 34 1 0.05 -0.04 -0.03 -0.02 -0.09 0.00 -0.25 -0.13 0.20 35 1 0.05 0.13 0.10 0.06 0.05 0.02 0.05 0.01 0.00 36 1 0.00 0.19 0.05 0.00 0.07 0.03 -0.03 -0.01 -0.01 37 1 0.01 0.01 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 0.00 -0.01 39 1 0.03 0.01 0.02 0.02 0.00 0.01 0.02 0.00 0.02 40 1 0.06 0.02 -0.01 0.03 0.01 0.00 0.02 -0.02 -0.01 41 1 0.03 0.04 -0.01 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.14 0.31 0.11 -0.18 -0.15 -0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.22 -0.05 0.05 0.16 0.10 -0.15 -0.01 0.00 44 1 0.12 0.08 -0.38 0.16 0.12 -0.56 -0.09 -0.16 0.29 45 1 -0.30 0.17 -0.11 -0.47 0.28 -0.14 0.30 -0.19 0.07 46 1 0.08 0.16 0.14 0.02 0.03 0.01 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.05 -0.02 0.02 0.00 48 1 0.10 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 410.2121 436.1852 464.1100 Red. masses -- 2.9901 5.4477 12.5106 Frc consts -- 0.2965 0.6107 1.5877 IR Inten -- 0.0385 1.9256 1.7404 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 -0.02 0.01 2 9 0.00 0.00 0.00 0.02 -0.01 0.02 -0.35 0.10 0.25 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.39 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.02 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 0.02 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 0.00 0.00 0.00 0.06 0.24 -0.01 0.01 0.01 9 7 0.00 0.00 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 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 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 0.07 0.02 0.02 -0.03 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 -0.06 0.10 0.00 0.03 0.00 17 6 0.00 0.01 0.00 -0.14 0.08 0.10 0.01 0.03 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.15 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.16 -0.08 0.07 -0.03 -0.05 -0.02 20 6 0.00 0.00 0.00 0.05 -0.15 -0.11 -0.02 -0.05 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 -0.01 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.03 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 0.03 0.02 0.01 0.03 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 -0.04 -0.01 -0.02 -0.07 0.08 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.05 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.25 -0.05 -0.26 29 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.06 -0.03 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.26 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 33 1 0.00 0.00 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 0.00 0.12 0.24 0.09 -0.23 -0.12 0.07 35 1 0.00 0.01 0.01 -0.05 -0.17 0.14 0.02 0.02 -0.03 36 1 0.00 -0.02 -0.01 -0.28 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.05 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.05 -0.01 0.22 -0.05 0.04 0.07 0.02 39 1 0.20 0.41 0.06 0.20 0.10 0.14 0.04 0.07 0.01 40 1 -0.19 -0.40 -0.06 0.25 0.00 -0.07 0.01 0.02 0.01 41 1 0.00 0.00 0.00 0.02 0.06 0.06 -0.15 0.07 -0.01 42 1 0.00 0.00 0.00 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 0.10 -0.05 -0.10 44 1 0.00 0.00 -0.01 -0.03 0.02 0.10 -0.01 -0.04 0.04 45 1 -0.01 0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.00 0.01 0.01 -0.04 -0.10 -0.17 -0.01 -0.01 -0.01 47 1 0.00 0.00 0.01 -0.05 -0.01 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.02 0.14 -0.02 -0.01 -0.02 -0.01 34 35 36 A A A Frequencies -- 471.0775 480.0887 534.8548 Red. masses -- 5.6284 3.4115 5.3709 Frc consts -- 0.7359 0.4633 0.9052 IR Inten -- 3.0640 2.9326 18.3690 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 0.11 -0.03 0.05 2 9 -0.01 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.05 3 9 0.04 -0.01 -0.03 0.00 -0.01 -0.01 0.04 -0.03 0.01 4 8 -0.01 0.00 -0.01 -0.01 -0.03 -0.03 -0.03 0.00 -0.07 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 0.00 -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 0.01 8 7 -0.04 -0.11 0.06 -0.01 -0.01 0.04 0.02 0.00 0.01 9 7 -0.05 -0.11 -0.04 -0.01 -0.01 -0.02 0.16 -0.10 0.14 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 0.02 -0.04 0.00 0.06 14 6 0.00 -0.02 0.09 0.03 -0.02 -0.01 -0.06 -0.02 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 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.10 -0.10 -0.02 -0.04 -0.02 0.02 -0.05 -0.01 0.04 18 6 -0.03 0.04 0.08 -0.02 0.00 0.04 -0.07 0.05 -0.04 19 6 0.08 0.30 0.09 0.00 0.06 0.02 0.12 -0.08 0.16 20 6 0.17 0.25 0.01 0.04 0.03 0.00 -0.13 0.08 -0.12 21 6 0.05 0.03 -0.05 0.02 0.01 -0.02 -0.07 0.05 -0.15 22 6 -0.09 -0.16 -0.05 -0.01 -0.02 -0.01 -0.04 0.04 -0.16 23 6 0.03 0.07 0.01 0.00 0.01 0.00 0.05 -0.03 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.04 -0.01 -0.13 0.07 -0.03 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.14 0.08 -0.06 26 6 -0.05 -0.05 -0.02 0.10 0.18 0.07 0.04 -0.03 0.06 27 6 0.01 0.06 0.00 -0.08 -0.14 -0.05 0.00 0.02 -0.06 28 6 0.02 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.07 29 6 0.00 -0.04 -0.03 0.05 0.09 0.03 -0.04 0.04 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.06 0.02 -0.05 0.09 31 6 -0.05 -0.04 -0.02 0.11 0.19 0.07 0.05 -0.05 0.08 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 0.02 -0.02 -0.02 34 1 0.06 0.06 0.02 -0.03 -0.11 -0.08 0.33 0.44 0.19 35 1 -0.01 -0.02 0.14 0.02 -0.04 -0.01 -0.08 -0.03 0.07 36 1 -0.16 -0.08 -0.05 -0.07 -0.01 0.00 -0.05 -0.05 0.03 37 1 -0.04 -0.11 -0.10 0.00 -0.01 -0.04 -0.04 0.04 -0.09 38 1 -0.22 -0.38 -0.09 -0.04 -0.06 -0.02 -0.17 0.11 -0.18 39 1 -0.14 -0.43 -0.02 0.00 -0.08 0.01 -0.17 0.10 -0.17 40 1 0.03 -0.13 -0.05 0.03 -0.02 -0.01 -0.09 0.05 -0.05 41 1 0.06 0.15 0.05 -0.26 -0.45 -0.17 0.05 0.02 -0.15 42 1 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.15 0.11 -0.02 43 1 0.11 0.15 0.03 -0.28 -0.50 -0.18 -0.04 -0.06 0.19 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 0.01 -0.14 0.15 0.02 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.08 -0.06 0.02 0.04 0.04 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.04 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.03 0.02 0.02 37 38 39 A A A Frequencies -- 541.1290 565.4476 567.8754 Red. masses -- 4.4463 6.0216 3.0015 Frc consts -- 0.7671 1.1343 0.5703 IR Inten -- 21.2541 7.4976 13.6142 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 -0.04 0.04 0.00 0.00 -0.01 0.02 -0.01 -0.01 2 9 0.00 -0.04 0.10 0.00 -0.01 0.00 -0.02 0.00 -0.04 3 9 -0.07 0.04 -0.02 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 4 8 0.05 -0.02 0.12 0.00 0.00 0.01 -0.02 0.05 0.04 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 7 -0.01 0.01 0.02 0.00 0.01 0.01 0.00 0.04 0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 -0.01 -0.01 -0.01 9 7 0.08 -0.06 0.06 -0.09 -0.03 0.10 -0.01 -0.02 -0.04 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.02 0.00 -0.01 11 6 -0.02 0.01 0.02 0.00 0.01 0.01 -0.01 0.03 0.04 12 6 0.05 -0.07 -0.09 0.00 -0.02 -0.02 0.04 -0.11 -0.11 13 6 0.06 -0.01 -0.08 -0.02 -0.02 -0.01 -0.03 -0.04 -0.11 14 6 0.09 0.02 -0.02 -0.01 -0.02 0.03 -0.08 0.04 -0.03 15 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 0.01 16 6 0.03 0.06 0.01 0.01 0.00 0.02 0.00 0.04 0.00 17 6 -0.04 0.01 0.05 -0.01 0.04 0.02 0.00 0.02 0.01 18 6 -0.06 0.00 0.00 -0.02 -0.04 -0.01 -0.01 -0.04 -0.01 19 6 0.06 0.00 0.10 0.37 0.05 -0.35 -0.04 0.10 0.08 20 6 -0.06 0.04 -0.06 0.03 -0.08 -0.10 -0.02 -0.04 0.02 21 6 -0.03 0.04 -0.08 0.06 0.03 -0.07 0.01 0.02 0.03 22 6 -0.03 0.01 -0.09 -0.12 0.01 0.15 0.02 -0.02 -0.02 23 6 0.02 -0.03 0.01 -0.13 -0.08 0.10 -0.01 -0.06 -0.03 24 6 -0.07 0.02 -0.02 -0.15 0.02 0.14 0.03 -0.03 -0.03 25 6 -0.06 0.05 -0.03 0.07 0.04 -0.06 0.01 0.02 0.02 26 6 -0.08 0.05 -0.10 -0.02 -0.02 -0.01 0.00 -0.10 -0.07 27 6 -0.01 -0.03 0.09 -0.01 -0.01 0.00 0.04 -0.05 -0.02 28 6 0.03 -0.02 0.12 0.03 0.05 0.02 0.07 0.14 0.06 29 6 0.07 -0.06 0.03 0.00 -0.01 -0.01 -0.06 -0.03 0.03 30 6 -0.03 0.08 -0.17 0.00 0.00 -0.01 -0.03 0.01 0.05 31 6 -0.07 0.12 -0.13 0.02 0.04 0.01 0.06 0.08 0.06 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 0.04 -0.01 -0.03 33 1 -0.03 0.03 0.04 0.00 0.02 0.01 -0.03 0.06 0.07 34 1 -0.33 -0.39 -0.11 0.12 0.25 0.14 0.15 0.52 0.28 35 1 0.11 0.03 -0.04 -0.02 -0.02 0.04 -0.08 0.04 -0.02 36 1 -0.04 0.04 0.06 -0.02 0.03 0.01 0.00 0.06 0.02 37 1 -0.01 0.05 -0.05 0.10 0.25 -0.20 0.06 0.09 0.07 38 1 -0.09 0.04 -0.10 -0.20 0.22 0.15 0.10 0.02 0.00 39 1 -0.08 0.04 -0.09 -0.05 0.11 0.29 0.06 0.04 -0.04 40 1 -0.03 0.05 -0.02 0.29 0.11 -0.02 0.01 0.12 0.03 41 1 -0.11 -0.06 0.23 -0.04 -0.05 -0.01 -0.02 -0.17 -0.08 42 1 0.24 -0.22 0.00 -0.04 -0.10 -0.04 -0.22 -0.26 -0.05 43 1 0.05 0.06 -0.36 -0.03 -0.06 -0.04 -0.13 -0.16 0.02 44 1 0.02 -0.08 -0.05 -0.01 -0.03 0.00 -0.02 -0.12 0.08 45 1 0.06 -0.14 -0.11 0.01 -0.03 -0.02 0.14 -0.28 -0.15 46 1 -0.02 -0.06 -0.06 0.01 0.01 -0.01 0.05 0.13 0.11 47 1 -0.02 0.06 0.04 0.00 -0.01 -0.05 0.05 -0.05 -0.05 48 1 -0.04 0.01 -0.01 0.02 0.06 0.01 0.08 0.00 0.00 40 41 42 A A A Frequencies -- 568.5610 581.7857 583.5167 Red. masses -- 3.9521 3.3326 1.7203 Frc consts -- 0.7527 0.6646 0.3451 IR Inten -- 3.2441 48.9675 125.5133 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.01 0.08 -0.04 0.00 0.01 -0.01 0.01 2 9 0.00 0.02 -0.03 -0.01 0.03 -0.06 -0.01 0.01 0.02 3 9 0.02 0.01 0.02 0.01 -0.02 0.04 0.00 0.02 0.01 4 8 -0.03 0.01 -0.02 -0.03 0.08 -0.01 -0.03 -0.06 0.02 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 6 7 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 7 7 -0.01 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 8 7 -0.03 0.02 0.02 -0.10 -0.03 0.05 -0.02 -0.02 0.00 9 7 -0.03 -0.08 -0.04 0.00 0.04 0.01 -0.01 0.02 -0.01 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 -0.02 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.00 12 6 -0.01 0.05 0.04 0.01 -0.02 -0.04 0.03 -0.02 -0.02 13 6 0.02 0.06 -0.02 0.00 0.04 -0.10 0.04 0.03 -0.03 14 6 0.04 0.03 -0.09 -0.01 0.05 -0.09 0.02 0.04 -0.07 15 6 -0.01 -0.05 -0.05 0.00 -0.02 -0.03 -0.01 -0.01 -0.01 16 6 0.03 0.12 0.00 0.00 0.11 0.01 0.01 0.01 -0.04 17 6 -0.01 0.05 0.06 -0.08 -0.01 0.08 -0.02 0.00 0.02 18 6 -0.05 -0.08 0.00 -0.07 -0.02 0.06 -0.02 -0.02 0.01 19 6 0.05 0.24 0.09 -0.01 -0.11 -0.07 -0.02 -0.03 -0.02 20 6 -0.06 -0.11 0.00 0.07 0.08 -0.01 0.03 0.02 0.00 21 6 0.03 0.06 0.03 0.03 -0.03 -0.03 0.01 -0.01 0.00 22 6 0.01 -0.04 -0.02 -0.02 0.00 0.04 0.00 -0.01 0.02 23 6 -0.07 -0.18 -0.05 0.03 0.12 0.04 0.01 0.04 0.01 24 6 0.01 -0.05 -0.03 -0.02 0.01 0.03 0.00 -0.01 0.01 25 6 0.03 0.07 0.02 0.02 -0.03 -0.04 0.01 -0.01 -0.01 26 6 0.07 0.05 0.02 0.07 -0.02 -0.03 0.05 0.08 -0.01 27 6 0.04 0.01 -0.01 0.07 -0.02 -0.02 0.02 0.00 0.01 28 6 -0.07 -0.11 -0.05 -0.02 -0.01 -0.01 -0.06 -0.11 -0.02 29 6 -0.01 0.04 0.03 -0.06 0.01 0.06 0.02 0.03 0.03 30 6 -0.01 -0.02 0.05 -0.03 -0.01 0.09 -0.04 0.00 -0.04 31 6 -0.02 -0.10 0.00 0.02 -0.05 0.04 -0.03 -0.01 -0.03 32 1 -0.02 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 33 1 0.01 -0.03 -0.03 -0.02 0.01 0.03 -0.01 -0.02 -0.01 34 1 -0.18 -0.26 -0.17 -0.33 -0.44 -0.30 0.29 0.72 0.44 35 1 0.03 0.00 -0.13 -0.01 0.03 -0.11 0.02 0.04 -0.06 36 1 -0.03 0.11 0.06 -0.15 0.12 0.07 -0.02 0.05 0.03 37 1 0.17 0.32 0.09 -0.08 -0.21 -0.10 -0.02 -0.07 -0.01 38 1 0.15 0.17 0.02 -0.15 -0.17 0.01 -0.03 -0.07 0.01 39 1 0.12 0.19 -0.01 -0.09 -0.19 0.06 -0.02 -0.07 0.02 40 1 0.13 0.34 0.06 -0.02 -0.23 -0.06 -0.02 -0.07 -0.02 41 1 0.11 0.11 0.00 0.10 -0.01 -0.05 0.05 0.06 0.06 42 1 0.06 0.27 0.11 -0.11 0.08 0.08 0.15 0.16 0.09 43 1 0.04 0.11 0.14 -0.05 0.01 0.17 0.02 0.07 -0.05 44 1 -0.01 0.06 0.06 -0.02 0.00 0.11 0.01 -0.03 -0.02 45 1 0.01 0.03 0.03 0.11 -0.17 -0.08 0.01 -0.02 -0.03 46 1 -0.04 -0.10 -0.06 0.00 -0.01 0.00 -0.02 -0.01 0.04 47 1 -0.03 0.01 0.04 0.00 -0.01 0.02 -0.02 0.02 0.08 48 1 -0.06 -0.12 -0.07 0.00 -0.09 -0.05 -0.03 -0.12 -0.04 43 44 45 A A A Frequencies -- 624.4732 635.1284 646.3386 Red. masses -- 4.2104 5.6969 4.6285 Frc consts -- 0.9674 1.3540 1.1392 IR Inten -- 2.0988 3.7675 9.4841 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.03 0.01 0.17 -0.04 -0.02 -0.04 0.02 0.04 2 9 0.01 0.00 0.00 0.00 -0.02 0.06 0.00 0.02 -0.02 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.01 0.11 -0.06 -0.03 -0.07 -0.04 0.00 5 7 -0.01 0.01 0.01 -0.03 0.05 0.04 -0.05 0.10 0.10 6 7 0.02 -0.02 -0.02 0.02 -0.04 -0.05 0.04 -0.09 -0.08 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.04 0.05 8 7 0.06 -0.05 -0.01 -0.18 0.07 -0.03 0.02 -0.03 0.01 9 7 0.02 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.05 0.03 -0.09 -0.09 12 6 -0.04 0.05 0.07 -0.04 0.06 0.11 0.00 0.10 0.06 13 6 -0.03 0.01 0.02 0.02 -0.04 0.13 0.06 0.11 -0.04 14 6 0.11 -0.06 0.01 -0.09 0.06 -0.09 0.17 0.07 -0.07 15 6 0.01 -0.07 -0.09 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.15 0.29 0.12 -0.16 0.10 -0.07 0.05 -0.13 -0.09 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.04 -0.02 0.02 0.10 0.06 19 6 0.01 -0.04 -0.01 -0.05 0.03 -0.01 -0.01 0.01 0.03 20 6 0.01 0.06 0.02 0.02 0.00 0.01 0.01 -0.02 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.02 0.05 0.03 -0.04 -0.01 22 6 -0.03 -0.02 -0.05 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.07 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.02 -0.02 0.02 -0.04 0.04 -0.01 25 6 0.00 0.03 0.03 0.03 0.00 0.01 -0.01 -0.01 -0.06 26 6 -0.04 -0.04 0.01 -0.10 -0.04 0.07 0.03 -0.03 -0.08 27 6 -0.04 -0.01 -0.01 -0.13 0.01 0.01 0.04 -0.10 -0.03 28 6 0.05 0.09 0.02 0.07 0.14 0.04 0.10 0.16 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.12 -0.09 -0.08 0.04 30 6 0.04 0.02 0.02 0.12 0.02 -0.04 -0.03 0.12 0.04 31 6 0.00 -0.02 0.00 -0.03 -0.04 -0.02 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.03 33 1 0.04 -0.05 -0.06 0.09 -0.11 -0.14 0.12 -0.26 -0.25 34 1 0.11 0.21 0.13 0.29 0.13 0.09 -0.12 0.07 0.04 35 1 0.08 -0.12 -0.04 0.02 0.15 -0.23 0.14 0.03 -0.04 36 1 0.19 0.43 0.15 -0.15 0.17 0.06 -0.04 -0.27 -0.07 37 1 -0.10 -0.10 0.01 0.05 -0.07 0.05 0.06 0.03 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.09 0.07 0.03 0.10 0.04 39 1 -0.10 -0.19 -0.07 0.01 -0.05 0.04 0.00 0.10 0.02 40 1 -0.08 -0.10 0.01 0.02 -0.03 0.00 0.03 0.04 -0.05 41 1 -0.06 -0.06 -0.04 -0.17 -0.06 -0.02 -0.01 -0.19 -0.06 42 1 -0.09 -0.14 -0.08 -0.01 -0.25 -0.18 -0.20 -0.26 -0.03 43 1 0.02 0.00 0.02 0.13 0.02 -0.07 -0.02 0.14 0.05 44 1 -0.04 0.06 0.10 0.01 0.03 -0.11 -0.04 0.09 0.17 45 1 0.00 0.07 0.08 -0.18 0.25 0.15 0.05 -0.04 0.03 46 1 -0.06 -0.22 -0.27 0.03 0.08 0.09 -0.08 -0.14 -0.01 47 1 -0.08 0.04 -0.12 0.04 -0.07 0.02 -0.06 0.19 0.26 48 1 -0.07 0.11 -0.03 0.01 -0.15 -0.07 -0.12 -0.19 -0.05 46 47 48 A A A Frequencies -- 659.8469 666.8218 693.9904 Red. masses -- 7.1148 4.2603 3.6250 Frc consts -- 1.8252 1.1161 1.0287 IR Inten -- 1.7915 21.9102 25.6445 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 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 0.00 3 9 0.00 0.01 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 0.00 5 7 0.04 -0.06 -0.07 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.08 -0.10 -0.09 0.14 0.15 7 7 0.01 -0.04 -0.03 -0.01 0.12 0.09 -0.11 0.16 0.17 8 7 0.04 -0.03 -0.04 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.03 -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 0.00 0.10 -0.18 -0.17 11 6 -0.03 0.05 0.05 0.11 -0.12 -0.11 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.08 -0.09 -0.04 0.03 0.01 -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 0.06 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.01 0.00 0.00 0.00 16 6 0.05 0.07 0.03 -0.01 0.04 0.06 0.01 0.00 0.00 17 6 0.04 -0.01 -0.03 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 0.00 -0.02 0.01 -0.03 -0.02 0.00 0.01 0.01 19 6 -0.14 0.04 0.19 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.28 0.01 -0.02 0.04 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 24 6 -0.28 0.15 -0.06 -0.05 0.02 -0.01 0.00 0.00 0.00 25 6 -0.08 0.09 -0.33 -0.02 0.02 -0.05 0.00 0.00 0.00 26 6 -0.02 0.00 0.03 -0.01 -0.04 -0.03 0.00 0.01 0.02 27 6 -0.03 0.02 0.00 0.05 0.04 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.06 -0.11 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.06 0.04 0.01 0.00 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.04 -0.03 0.03 -0.01 0.01 31 6 0.01 0.00 0.01 0.05 0.10 0.02 0.00 -0.01 0.01 32 1 -0.01 0.00 0.00 0.07 -0.02 -0.04 0.31 -0.52 -0.53 33 1 -0.10 0.15 0.16 0.32 -0.38 -0.42 0.11 -0.24 -0.23 34 1 0.03 0.02 0.01 -0.03 -0.09 -0.04 0.00 0.02 0.00 35 1 0.01 -0.03 0.01 -0.09 -0.02 0.07 0.01 0.00 -0.01 36 1 0.12 0.05 0.03 0.05 0.08 0.02 -0.01 -0.02 -0.01 37 1 0.27 -0.12 -0.05 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.05 0.27 -0.01 -0.03 0.03 0.00 0.01 0.00 39 1 -0.26 0.13 0.00 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.02 0.01 -0.05 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.11 0.05 -0.02 0.00 -0.01 42 1 0.01 0.02 -0.02 0.08 0.13 0.07 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.09 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 0.00 -0.13 -0.16 -0.05 0.02 0.02 0.01 45 1 0.03 0.04 0.02 -0.14 -0.16 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.04 -0.05 0.06 0.11 0.02 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.04 0.05 -0.11 -0.16 -0.01 0.02 0.02 48 1 0.00 0.05 0.00 0.09 0.15 0.05 -0.01 -0.02 -0.01 49 50 51 A A A Frequencies -- 701.2083 711.0969 720.7569 Red. masses -- 5.6224 5.6630 5.0557 Frc consts -- 1.6288 1.6872 1.5474 IR Inten -- 12.1775 15.9386 11.1677 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.03 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.02 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.11 -0.05 -0.03 -0.06 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 0.02 0.02 -0.04 -0.05 -0.04 0.01 0.03 6 7 0.02 -0.02 -0.02 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.01 0.01 0.01 0.01 0.03 0.02 0.00 8 7 -0.08 -0.24 -0.06 -0.07 -0.09 -0.05 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 0.00 0.02 0.02 0.01 -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 0.00 0.01 12 6 0.00 -0.02 -0.03 -0.05 0.02 0.10 -0.03 -0.15 -0.11 13 6 -0.02 0.00 -0.03 -0.01 -0.05 0.08 0.00 -0.01 -0.06 14 6 0.07 0.01 -0.02 -0.11 -0.09 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 0.22 0.06 -0.05 0.16 0.11 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 0.01 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 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.03 0.09 -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 0.00 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 0.09 0.09 -0.03 0.17 0.30 0.12 27 6 -0.07 0.07 0.01 0.10 -0.10 0.01 -0.07 -0.05 -0.04 28 6 -0.04 -0.02 -0.02 0.06 0.01 0.02 0.03 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 -0.01 0.13 0.01 -0.10 -0.09 30 6 0.13 -0.11 0.02 -0.24 0.19 -0.06 0.14 0.00 0.04 31 6 0.04 0.03 0.07 -0.06 -0.03 -0.12 -0.12 -0.23 -0.05 32 1 -0.02 0.05 0.04 0.03 -0.05 -0.03 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 0.00 0.06 0.03 0.07 -0.01 -0.03 34 1 0.03 0.17 0.08 0.21 0.06 0.07 -0.07 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.07 0.03 -0.17 -0.01 0.10 36 1 -0.12 -0.36 -0.12 0.02 0.06 0.01 0.02 -0.01 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.14 0.34 0.02 0.09 0.18 0.03 -0.02 0.02 -0.01 39 1 0.19 0.31 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.19 0.01 -0.22 -0.35 -0.17 42 1 0.05 0.02 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.04 43 1 0.09 -0.17 0.02 -0.19 0.27 -0.06 0.28 0.24 0.12 44 1 -0.03 -0.02 0.05 0.01 0.02 -0.08 -0.04 -0.20 -0.17 45 1 0.04 -0.09 -0.05 -0.13 0.22 0.15 -0.10 -0.16 -0.12 46 1 -0.03 -0.11 -0.12 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.03 -0.17 -0.25 0.06 -0.17 -0.13 48 1 -0.04 0.03 -0.02 0.06 0.22 0.06 0.10 0.02 0.01 52 53 54 A A A Frequencies -- 736.8783 762.1574 772.1032 Red. masses -- 1.8938 4.8269 2.3862 Frc consts -- 0.6059 1.6520 0.8381 IR Inten -- 12.4898 20.2375 33.0918 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 -0.01 0.01 -0.03 0.00 0.00 0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 -0.01 0.01 0.01 3 9 -0.01 0.00 0.00 -0.05 0.01 0.04 -0.01 0.00 0.01 4 8 -0.01 0.00 0.00 0.05 -0.01 0.01 0.00 0.00 0.00 5 7 0.00 0.01 0.00 0.07 0.11 0.06 0.00 -0.01 0.00 6 7 0.00 -0.01 0.00 -0.05 -0.08 0.00 0.00 0.00 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.00 0.00 0.00 8 7 0.02 0.06 0.03 0.02 -0.03 0.01 0.02 -0.04 -0.02 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 0.00 0.00 0.00 12 6 0.02 0.00 -0.01 0.32 0.19 -0.02 -0.01 0.00 0.01 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 -0.01 0.00 0.00 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 0.01 0.00 16 6 0.00 -0.06 -0.02 -0.02 0.02 0.07 0.03 0.01 0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 -0.07 -0.13 -0.07 18 6 -0.02 -0.05 -0.01 0.03 0.00 0.02 0.01 0.16 0.04 19 6 0.02 0.03 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.03 20 6 0.05 0.11 0.01 0.01 -0.02 0.02 -0.09 -0.11 -0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.02 0.01 0.06 0.02 -0.03 22 6 0.03 0.07 0.00 -0.03 0.01 0.01 0.00 -0.07 -0.04 23 6 -0.06 -0.12 -0.02 0.00 0.02 -0.01 0.07 0.10 0.03 24 6 0.03 0.06 0.01 0.00 0.00 -0.03 -0.03 -0.07 0.03 25 6 -0.03 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.02 0.05 26 6 0.00 0.00 0.00 0.05 -0.04 -0.04 0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 0.02 -0.01 0.00 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 0.00 0.00 -0.01 30 6 0.02 -0.01 0.00 0.04 -0.01 -0.03 0.00 0.00 -0.01 31 6 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.00 0.00 33 1 -0.01 -0.01 0.00 -0.14 -0.15 -0.07 0.00 0.01 0.00 34 1 -0.03 -0.03 -0.02 -0.02 -0.02 -0.01 0.02 -0.01 0.00 35 1 0.00 0.01 0.02 -0.22 -0.05 0.10 -0.01 0.01 0.02 36 1 0.18 0.81 0.29 0.04 0.00 0.01 0.16 0.74 0.27 37 1 -0.10 -0.22 -0.02 -0.03 0.06 -0.02 0.20 0.24 0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.04 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 -0.01 0.01 0.02 40 1 -0.08 -0.18 -0.03 -0.02 0.05 -0.04 0.20 0.27 0.10 41 1 0.00 0.01 -0.01 0.13 -0.01 -0.08 0.03 0.00 -0.02 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.06 0.01 -0.01 -0.01 43 1 0.01 -0.01 0.00 0.04 -0.03 -0.07 0.00 0.00 -0.02 44 1 0.01 0.00 0.01 0.31 0.22 0.08 -0.01 0.00 0.01 45 1 0.03 -0.02 -0.02 0.36 0.14 -0.03 -0.01 0.01 0.01 46 1 0.00 0.01 0.04 0.07 0.08 0.02 0.01 0.02 0.03 47 1 0.00 0.02 0.04 0.05 -0.30 -0.27 0.01 -0.01 0.00 48 1 0.00 -0.04 -0.01 0.11 0.00 -0.03 0.01 -0.01 0.00 55 56 57 A A A Frequencies -- 773.7348 780.2343 788.4133 Red. masses -- 5.9032 5.0919 3.5102 Frc consts -- 2.0822 1.8263 1.2856 IR Inten -- 41.0477 6.2213 7.2295 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.21 -0.07 -0.13 -0.03 0.01 0.01 0.03 -0.02 -0.02 3 9 0.12 -0.03 -0.10 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.03 0.03 0.02 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.01 0.09 0.06 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.05 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 7 7 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 -0.02 0.00 -0.01 0.04 0.02 -0.05 0.16 -0.06 0.03 9 7 0.00 0.00 0.00 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.04 -0.02 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.22 -0.03 -0.14 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.03 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.02 14 6 0.02 -0.02 0.03 0.03 -0.08 0.11 -0.17 0.12 -0.15 15 6 0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 -0.03 0.00 0.01 0.00 -0.02 0.02 0.21 0.01 -0.03 17 6 0.00 -0.02 -0.02 -0.06 0.10 -0.03 -0.08 0.04 0.02 18 6 0.01 0.03 0.00 -0.10 0.00 -0.13 -0.06 0.00 0.04 19 6 -0.01 0.00 0.00 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.02 -0.02 -0.01 -0.09 0.11 -0.10 -0.01 0.04 -0.02 21 6 0.01 0.00 0.00 0.20 -0.08 -0.11 0.04 -0.02 -0.04 22 6 0.00 -0.01 0.00 0.17 -0.04 -0.08 0.03 0.01 -0.03 23 6 0.01 0.02 0.01 0.04 -0.09 0.06 0.00 -0.03 0.01 24 6 -0.01 -0.01 0.01 -0.05 0.03 0.18 0.00 0.02 0.04 25 6 0.00 0.00 0.01 -0.07 -0.01 0.22 0.00 -0.01 0.03 26 6 -0.16 0.12 0.10 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.28 0.13 0.06 0.04 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.04 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.07 -0.02 0.14 0.01 -0.01 -0.02 -0.01 0.01 0.03 30 6 -0.05 0.00 0.11 0.02 -0.01 0.00 -0.03 0.02 0.00 31 6 0.00 -0.03 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.05 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.03 -0.11 -0.09 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.09 0.07 0.03 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.06 0.01 -0.02 -0.15 0.09 -0.14 0.24 0.07 36 1 0.04 0.15 0.05 -0.11 -0.34 -0.16 -0.11 -0.17 -0.05 37 1 0.04 0.04 0.02 0.20 -0.29 0.10 0.01 -0.10 -0.03 38 1 0.00 -0.01 0.00 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.00 0.00 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.03 0.06 0.02 0.11 -0.25 0.25 0.02 -0.12 0.03 41 1 -0.46 0.06 0.28 0.02 -0.07 -0.07 -0.04 0.10 0.09 42 1 -0.19 0.10 0.16 0.04 0.03 -0.01 -0.05 -0.06 0.00 43 1 -0.07 0.03 0.20 0.05 0.04 0.00 -0.07 -0.05 -0.02 44 1 0.19 -0.06 -0.12 0.05 0.01 0.02 0.01 0.03 -0.03 45 1 0.16 -0.07 -0.16 0.10 -0.04 -0.05 -0.07 0.11 0.08 46 1 -0.03 -0.08 -0.08 -0.02 -0.11 -0.17 0.10 0.30 0.37 47 1 -0.03 0.02 0.00 -0.04 0.02 -0.09 0.12 -0.24 -0.01 48 1 -0.04 0.02 0.00 -0.03 0.24 0.10 0.17 -0.41 -0.18 58 59 60 A A A Frequencies -- 826.4932 848.3388 851.3004 Red. masses -- 1.4444 1.5927 1.4164 Frc consts -- 0.5813 0.6753 0.6048 IR Inten -- 40.6154 16.0602 13.8732 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 0.00 0.00 0.00 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.02 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 0.03 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 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.07 -0.12 -0.12 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.05 -0.04 0.09 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 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 0.00 0.00 0.00 0.03 0.06 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.01 0.01 0.00 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.02 0.04 0.03 -0.01 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 0.00 0.00 0.00 26 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 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 0.00 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 0.00 0.01 31 6 -0.04 -0.07 -0.03 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 -0.04 0.07 0.06 33 1 0.01 -0.01 -0.01 -0.02 0.04 0.04 -0.37 0.63 0.64 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.01 -0.01 0.01 37 1 0.00 0.00 0.00 0.32 0.56 0.08 -0.02 -0.05 -0.01 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.03 -0.05 -0.01 39 1 0.00 0.00 0.00 -0.14 -0.18 -0.04 0.01 0.03 0.00 40 1 0.00 0.00 0.00 -0.10 -0.20 0.01 0.01 0.03 0.01 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.00 0.00 42 1 -0.32 -0.56 -0.21 0.00 0.00 0.01 -0.01 -0.01 0.01 43 1 -0.33 -0.58 -0.21 0.01 0.00 0.00 0.00 -0.01 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.00 0.02 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.01 46 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.00 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 0.01 0.01 61 62 63 A A A Frequencies -- 856.9688 869.3026 884.0640 Red. masses -- 2.7821 1.7283 4.0562 Frc consts -- 1.2038 0.7695 1.8678 IR Inten -- 12.7796 25.7529 18.2215 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.04 -0.09 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 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.05 0.05 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 8 7 -0.03 0.00 0.03 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.01 0.00 -0.04 12 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.16 -0.18 -0.03 13 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 0.03 -0.03 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 -0.04 0.00 0.03 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 0.13 -0.11 0.20 0.04 -0.05 0.03 0.00 -0.02 0.06 18 6 0.06 -0.04 0.04 0.04 0.06 0.04 0.00 0.00 0.01 19 6 -0.01 0.00 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 0.06 0.03 -0.05 0.03 0.04 -0.01 0.00 0.00 0.00 22 6 0.05 0.05 -0.08 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.02 0.00 0.01 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 -0.11 -0.03 0.04 0.03 0.10 0.02 0.00 0.00 0.00 25 6 -0.08 -0.04 0.06 0.03 0.09 0.03 0.00 0.00 0.00 26 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.07 0.13 27 6 -0.01 0.00 -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 -0.01 0.01 0.00 0.00 0.00 -0.03 0.07 -0.13 30 6 0.00 -0.01 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.01 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.11 0.11 0.16 33 1 0.05 -0.07 -0.07 0.00 0.00 0.00 -0.04 0.10 0.04 34 1 -0.01 0.03 0.02 0.00 0.01 0.01 0.12 -0.07 -0.10 35 1 0.02 0.05 -0.04 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 0.29 -0.17 0.29 0.10 0.03 0.09 0.03 -0.04 0.07 37 1 -0.09 -0.33 -0.03 -0.08 -0.19 -0.02 -0.01 -0.01 0.00 38 1 -0.20 -0.28 -0.15 -0.11 -0.19 -0.06 -0.02 -0.02 -0.01 39 1 0.08 0.44 0.02 -0.32 -0.60 -0.10 0.00 0.02 0.00 40 1 0.14 0.37 0.12 -0.26 -0.52 -0.05 0.00 0.01 0.00 41 1 0.00 0.04 0.02 0.00 0.01 0.01 0.15 -0.04 0.03 42 1 0.00 0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.02 0.00 0.01 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 0.25 -0.26 -0.47 45 1 -0.01 -0.01 0.01 0.00 -0.01 0.00 -0.18 0.17 0.03 46 1 0.00 0.02 0.03 0.00 0.00 0.00 -0.05 -0.10 0.02 47 1 0.01 -0.01 0.02 0.00 0.00 0.01 -0.02 0.14 0.18 48 1 0.01 -0.08 -0.04 0.00 -0.01 -0.01 -0.06 -0.21 -0.10 64 65 66 A A A Frequencies -- 895.2208 896.3252 923.0851 Red. masses -- 1.4005 1.3585 5.2136 Frc consts -- 0.6613 0.6430 2.6174 IR Inten -- 6.6757 23.5112 4.6629 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 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 4 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 5 7 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 7 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.22 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.01 0.00 -0.02 0.00 0.00 0.02 0.00 13 6 0.00 0.00 -0.01 0.02 0.03 0.00 -0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.07 0.01 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.08 16 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.07 0.01 -0.07 17 6 0.00 0.00 0.00 0.00 0.01 -0.01 -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 0.01 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 0.00 0.00 -0.01 0.01 0.02 0.00 0.01 0.02 -0.01 27 6 0.00 0.01 -0.01 -0.07 -0.12 -0.05 -0.01 0.00 -0.02 28 6 0.00 0.00 0.00 0.03 0.05 0.02 0.00 0.00 0.00 29 6 0.00 -0.01 0.01 -0.02 -0.04 -0.01 0.00 -0.01 0.01 30 6 0.01 -0.01 0.01 0.02 0.02 0.01 0.01 0.00 0.01 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 32 1 -0.38 0.63 0.63 0.00 0.00 0.01 0.00 0.01 -0.01 33 1 0.05 -0.08 -0.08 0.01 0.01 0.00 -0.01 0.00 -0.01 34 1 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 -0.04 0.00 35 1 0.00 -0.01 0.00 -0.02 -0.02 0.02 -0.06 -0.18 -0.06 36 1 0.00 0.00 0.00 -0.01 0.01 -0.02 0.12 -0.18 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 0.02 -0.13 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 -0.01 0.00 -0.01 0.43 0.77 0.28 0.02 0.06 0.01 42 1 -0.01 0.00 0.01 0.12 0.21 0.09 0.03 0.05 0.03 43 1 0.01 0.00 -0.01 -0.08 -0.15 -0.06 -0.02 -0.06 -0.04 44 1 -0.01 0.02 0.03 0.00 -0.04 -0.05 0.00 0.03 0.04 45 1 0.00 -0.01 0.00 -0.04 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.01 -0.07 -0.15 47 1 0.00 -0.01 -0.01 0.00 -0.02 -0.03 -0.05 0.07 -0.07 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.33 0.17 67 68 69 A A A Frequencies -- 940.1125 948.9294 973.0461 Red. masses -- 1.3590 2.6431 6.4242 Frc consts -- 0.7077 1.4023 3.5837 IR Inten -- 2.1522 19.5954 15.8519 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.01 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 -0.01 -0.01 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 0.01 -0.02 0.03 0.03 -0.10 0.10 6 7 0.01 -0.01 0.01 -0.05 0.03 -0.06 -0.15 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.21 0.34 -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 -0.02 -0.01 0.00 -0.26 -0.02 -0.13 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.01 0.04 -0.02 0.08 -0.10 0.13 0.01 -0.01 -0.01 13 6 -0.03 -0.03 -0.01 0.03 -0.02 0.03 0.05 0.08 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.05 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.06 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.00 0.00 0.00 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 0.00 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 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.02 0.02 -0.01 0.00 -0.12 -0.01 -0.02 0.01 27 6 0.02 0.03 0.04 0.01 0.09 -0.13 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 -0.05 -0.07 -0.06 0.01 -0.10 0.13 -0.01 0.01 -0.03 30 6 0.04 0.09 0.02 0.06 0.00 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 0.00 32 1 0.01 0.02 -0.01 -0.04 -0.10 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.20 -0.40 0.28 34 1 0.02 -0.01 0.00 -0.03 0.02 -0.01 -0.03 0.04 0.02 35 1 0.01 0.01 -0.01 0.03 0.04 0.02 0.01 0.07 0.11 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 0.01 0.02 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 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 -0.11 -0.21 -0.04 -0.07 -0.11 -0.26 -0.05 -0.08 0.03 42 1 0.32 0.55 0.17 0.09 0.17 0.23 0.02 0.04 -0.02 43 1 -0.35 -0.55 -0.17 0.06 -0.23 -0.29 -0.06 -0.03 0.05 44 1 -0.05 0.05 0.11 0.28 -0.09 -0.41 0.02 0.03 0.07 45 1 0.10 -0.05 -0.03 -0.38 0.29 0.19 0.00 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 47 1 0.00 0.02 0.03 0.01 -0.03 -0.02 0.01 -0.10 -0.06 48 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.07 -0.05 70 71 72 A A A Frequencies -- 975.4846 979.8376 990.4987 Red. masses -- 1.3298 3.5687 1.3261 Frc consts -- 0.7456 2.0187 0.7665 IR Inten -- 0.0358 3.6593 0.4301 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 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.04 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.02 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.01 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 0.00 0.00 0.00 0.07 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 0.00 0.00 0.00 -0.08 -0.05 -0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.14 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 0.00 -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 0.01 0.01 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 6 0.06 0.11 0.02 -0.01 -0.01 0.05 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.01 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 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 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 0.00 0.00 0.00 0.08 0.06 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.08 0.07 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.08 0.05 0.00 0.01 0.00 0.00 35 1 0.00 0.01 0.01 0.13 0.34 0.36 0.00 0.01 0.00 36 1 0.01 0.02 0.00 0.06 -0.01 0.06 0.01 0.01 0.00 37 1 0.29 0.59 0.06 -0.02 -0.04 0.02 -0.01 -0.02 0.00 38 1 -0.31 -0.65 -0.09 0.03 0.03 0.06 0.02 0.03 0.00 39 1 0.00 0.01 0.00 0.03 -0.05 -0.01 0.29 0.59 0.09 40 1 -0.01 -0.03 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.09 41 1 0.00 0.00 0.00 -0.09 -0.15 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.04 -0.05 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.19 -0.18 -0.02 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 -0.01 -0.18 -0.09 0.01 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.08 -0.36 -0.19 0.00 0.00 0.00 48 1 0.00 -0.01 -0.01 0.12 -0.29 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1012.0227 1024.3147 1034.1491 Red. masses -- 2.8686 2.0776 2.9373 Frc consts -- 1.7310 1.2844 1.8508 IR Inten -- 11.5523 4.6617 6.5114 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 -0.03 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.03 0.00 0.00 0.01 6 7 -0.06 0.11 -0.14 0.04 -0.04 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 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 0.00 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.05 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.07 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.10 0.20 -0.07 -0.02 0.13 0.12 -0.03 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.02 0.00 0.06 0.09 0.01 -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 -0.01 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 0.01 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 0.01 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -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 -0.03 0.00 -0.04 0.01 0.00 0.01 0.00 27 6 0.02 -0.02 0.10 0.00 0.04 -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 -0.01 -0.14 0.12 0.02 0.08 -0.06 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.05 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.08 -0.01 0.03 -0.02 0.00 35 1 -0.30 -0.35 -0.15 -0.30 -0.30 -0.20 -0.06 -0.06 -0.02 36 1 -0.05 0.02 -0.03 -0.07 0.03 -0.04 0.09 -0.02 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.03 0.03 -0.44 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.01 0.02 0.02 -0.02 0.00 0.02 0.07 0.05 -0.42 40 1 0.00 -0.02 -0.01 0.02 0.01 0.00 -0.40 0.15 0.12 41 1 -0.16 -0.17 0.22 0.05 -0.03 -0.23 0.01 0.01 0.00 42 1 -0.04 0.11 -0.09 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.22 0.08 0.00 -0.17 0.01 0.00 0.00 44 1 0.14 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.03 -0.15 -0.21 -0.14 -0.35 -0.17 -0.04 -0.06 0.01 47 1 -0.08 0.11 -0.07 -0.12 0.39 0.26 -0.02 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.10 -0.05 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.7497 1062.4767 1078.4617 Red. masses -- 3.3541 2.5145 2.4158 Frc consts -- 2.1323 1.6724 1.6555 IR Inten -- 79.3742 40.3690 56.8747 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 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.00 0.01 0.00 0.00 0.00 6 7 0.10 -0.15 0.21 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 0.02 -0.01 0.02 0.16 0.00 -0.12 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 0.00 0.15 -0.15 0.00 0.06 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.01 -0.03 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.04 14 6 -0.01 -0.03 -0.03 0.01 0.03 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.09 0.02 -0.04 0.00 16 6 0.04 0.01 -0.07 -0.07 -0.02 0.12 -0.13 -0.01 0.08 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.01 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 -0.04 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.03 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.05 0.02 -0.01 25 6 -0.02 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 0.02 -0.02 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.01 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 -0.01 0.02 0.05 -0.05 0.06 0.00 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 32 1 0.04 0.22 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.15 0.30 -0.22 0.06 0.13 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.06 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 0.00 -0.05 -0.03 0.11 0.17 0.19 -0.27 36 1 0.00 0.00 -0.01 0.16 -0.06 0.06 -0.66 0.26 -0.24 37 1 0.01 0.01 -0.11 0.00 -0.02 0.11 -0.01 0.06 -0.20 38 1 -0.09 0.04 0.01 0.07 -0.04 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.06 -0.08 0.05 -0.10 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.09 0.13 -0.08 -0.03 0.34 -0.05 0.01 0.13 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.03 0.02 -0.02 43 1 -0.06 -0.03 0.11 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.05 -0.22 -0.22 0.16 0.09 -0.08 0.02 0.05 0.01 45 1 -0.24 0.07 0.09 -0.21 0.08 0.07 -0.01 0.04 0.03 46 1 0.07 0.12 -0.06 -0.09 -0.12 0.10 0.00 -0.11 -0.14 47 1 0.01 -0.20 -0.26 -0.01 0.24 0.31 -0.02 0.01 -0.06 48 1 0.09 0.29 0.15 -0.09 -0.39 -0.21 -0.04 0.08 0.03 79 80 81 A A A Frequencies -- 1105.2236 1116.6736 1131.3779 Red. masses -- 2.8054 2.0533 1.8549 Frc consts -- 2.0190 1.5085 1.3989 IR Inten -- 38.0952 11.6391 4.1284 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 0.02 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 0.00 0.01 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 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 0.00 -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 0.00 11 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.02 0.04 0.00 0.00 0.04 0.01 -0.03 0.01 13 6 0.17 0.01 -0.07 -0.05 -0.07 -0.08 -0.10 0.05 -0.05 14 6 -0.02 -0.15 -0.07 -0.03 0.18 0.01 0.04 -0.02 0.09 15 6 -0.01 0.12 -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 0.06 0.02 -0.08 17 6 -0.01 0.01 -0.02 0.02 0.01 -0.04 -0.01 -0.02 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 0.01 20 6 -0.03 0.02 -0.03 -0.04 0.02 -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 0.00 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 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.04 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 0.03 -0.05 0.05 0.03 -0.01 0.04 0.01 0.00 0.02 27 6 -0.07 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 0.01 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 0.05 -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 0.01 33 1 0.00 0.01 -0.01 0.05 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.11 0.00 -0.03 0.03 0.01 -0.05 0.01 0.02 35 1 0.06 -0.07 -0.15 0.00 0.14 -0.20 -0.13 -0.12 0.43 36 1 0.06 -0.04 0.02 0.28 -0.08 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.06 0.05 -0.15 38 1 0.02 -0.01 0.02 -0.03 0.01 0.01 0.08 -0.04 0.01 39 1 0.03 -0.02 0.02 0.05 -0.03 0.07 -0.08 0.06 -0.13 40 1 0.07 -0.03 -0.01 0.02 0.00 -0.02 0.02 -0.02 0.04 41 1 -0.03 0.03 -0.12 0.02 0.07 -0.11 0.07 0.04 -0.19 42 1 0.52 -0.28 -0.02 0.41 -0.23 -0.02 0.43 -0.24 -0.02 43 1 -0.20 0.03 0.21 -0.17 0.02 0.21 -0.18 0.01 0.25 44 1 -0.02 -0.02 -0.03 0.10 0.13 0.02 0.14 0.14 0.01 45 1 -0.05 -0.03 0.02 -0.12 -0.04 0.01 -0.17 -0.11 -0.04 46 1 -0.05 0.15 0.27 0.00 -0.27 -0.36 -0.02 0.02 0.12 47 1 0.06 0.09 0.24 -0.09 0.04 -0.18 0.02 0.03 0.11 48 1 0.00 -0.31 -0.14 -0.10 0.29 0.14 0.02 -0.17 -0.09 82 83 84 A A A Frequencies -- 1146.0067 1153.6002 1171.4664 Red. masses -- 1.4038 1.6193 1.9704 Frc consts -- 1.0863 1.2697 1.5931 IR Inten -- 9.9700 50.7008 26.9224 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 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.05 -0.03 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 0.01 -0.08 0.08 8 7 0.00 -0.01 0.04 -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 0.00 -0.11 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 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.02 -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 0.01 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 0.02 0.03 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 0.01 0.00 -0.06 0.01 0.00 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 0.00 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 0.04 -0.13 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 0.00 29 6 0.00 0.00 0.00 0.04 -0.01 -0.03 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 0.05 -0.03 0.02 0.48 -0.47 33 1 -0.01 -0.01 0.01 -0.08 -0.13 0.08 0.55 0.37 -0.05 34 1 0.02 0.00 0.00 0.17 -0.08 -0.02 -0.02 0.01 0.00 35 1 0.01 0.02 -0.09 -0.04 -0.02 0.04 -0.03 -0.01 0.04 36 1 0.00 0.01 0.00 0.01 -0.01 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.19 0.15 -0.43 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.24 0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 41 1 -0.01 0.00 0.03 -0.25 -0.01 0.40 0.02 0.00 -0.02 42 1 -0.05 0.03 0.00 0.30 -0.15 -0.06 -0.01 0.01 0.00 43 1 0.02 0.00 -0.04 -0.29 -0.02 0.52 0.02 0.00 -0.04 44 1 -0.02 -0.02 0.00 -0.15 -0.21 -0.06 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.21 0.23 0.08 0.05 0.05 0.02 46 1 0.01 -0.02 -0.05 -0.02 -0.06 -0.02 -0.02 -0.04 0.00 47 1 -0.01 0.00 -0.04 -0.01 0.05 0.04 -0.01 0.04 0.03 48 1 -0.01 0.06 0.03 -0.03 -0.02 -0.01 -0.02 -0.02 -0.01 85 86 87 A A A Frequencies -- 1180.7137 1206.4165 1210.0176 Red. masses -- 2.6324 1.3712 1.8638 Frc consts -- 2.1622 1.1758 1.6078 IR Inten -- 19.1598 10.9451 97.7332 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 -0.01 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 0.01 0.00 5 7 -0.01 0.02 -0.05 0.01 0.00 0.01 0.04 -0.04 0.06 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 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 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 0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.02 0.01 0.00 0.01 -0.01 0.01 0.04 -0.04 12 6 -0.02 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 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.03 -0.02 0.02 15 6 0.10 0.00 -0.05 0.00 0.00 0.00 0.02 0.01 -0.01 16 6 0.07 0.01 -0.08 0.00 0.00 0.00 0.02 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 0.02 -0.01 0.02 0.01 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 0.00 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.01 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 -0.01 0.05 0.01 0.00 0.00 0.08 -0.05 0.01 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 0.02 0.01 0.00 0.00 0.07 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.03 30 6 0.00 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 0.12 -0.06 -0.04 32 1 0.02 -0.03 0.05 -0.01 -0.01 0.01 -0.04 -0.08 0.05 33 1 -0.16 -0.16 0.05 0.02 0.02 -0.01 0.13 0.16 -0.08 34 1 -0.20 0.10 -0.01 0.02 -0.01 0.00 0.16 -0.06 -0.01 35 1 -0.24 -0.06 0.37 0.01 0.01 -0.01 0.01 0.04 0.04 36 1 0.01 -0.01 0.01 0.14 -0.06 0.07 0.00 0.00 0.00 37 1 -0.01 0.01 -0.03 -0.09 0.08 -0.37 0.01 -0.01 0.04 38 1 0.00 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 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.01 0.00 -0.31 0.15 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.02 -0.03 0.00 0.05 -0.41 0.02 0.60 42 1 -0.15 0.08 0.01 -0.02 0.01 0.00 -0.24 0.12 0.05 43 1 0.15 0.02 -0.29 0.00 0.00 -0.01 0.02 0.03 -0.12 44 1 -0.12 -0.14 -0.08 0.01 0.03 0.02 0.08 0.20 0.12 45 1 0.08 0.18 0.12 -0.02 -0.04 -0.02 -0.12 -0.32 -0.13 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.05 0.01 47 1 -0.05 0.28 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.08 0.00 0.00 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1227.2715 1231.7136 1237.7720 Red. masses -- 2.2765 2.5294 2.0159 Frc consts -- 2.0202 2.2609 1.8197 IR Inten -- 28.8836 16.3991 3.8787 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 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 -0.01 0.00 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 0.02 -0.03 0.04 -0.02 0.05 -0.06 0.00 0.01 -0.01 6 7 0.00 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 0.00 7 7 -0.02 0.00 -0.02 0.04 -0.01 0.03 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.03 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 0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.02 -0.01 -0.03 0.03 0.00 0.00 0.00 12 6 -0.02 0.01 -0.02 0.02 -0.03 0.03 0.00 -0.01 0.01 13 6 0.06 -0.03 0.05 -0.10 0.06 -0.07 -0.02 0.02 -0.01 14 6 -0.02 -0.02 0.02 0.05 0.00 0.01 0.01 -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 0.00 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 0.01 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 -0.02 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.01 23 6 -0.09 0.05 -0.07 -0.10 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.00 0.03 25 6 0.05 -0.03 0.05 0.04 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.02 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 0.00 0.00 28 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.00 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 -0.10 0.04 0.04 0.14 -0.06 -0.06 0.03 -0.01 -0.02 32 1 -0.05 -0.12 0.09 0.09 0.23 -0.18 0.03 0.08 -0.06 33 1 0.14 0.16 -0.07 -0.26 -0.27 0.11 -0.08 -0.08 0.03 34 1 0.13 -0.05 -0.01 -0.26 0.12 0.03 -0.09 0.04 0.01 35 1 0.05 0.06 -0.04 0.00 -0.05 0.01 0.05 0.02 -0.03 36 1 0.52 -0.23 0.25 0.21 -0.09 0.11 0.49 -0.20 0.25 37 1 0.10 -0.07 0.13 0.13 -0.09 0.22 -0.21 0.15 -0.48 38 1 -0.18 0.10 -0.09 -0.10 0.05 -0.06 -0.06 0.04 -0.02 39 1 -0.13 0.10 -0.23 -0.06 0.05 -0.10 -0.08 0.07 -0.20 40 1 0.27 -0.14 0.10 0.27 -0.15 0.10 -0.35 0.18 -0.10 41 1 0.08 -0.02 -0.07 -0.07 0.03 0.02 0.01 0.01 -0.03 42 1 0.13 -0.06 -0.04 -0.20 0.09 0.06 -0.05 0.02 0.02 43 1 0.01 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.05 0.17 0.13 -0.06 -0.23 -0.19 -0.01 -0.03 -0.03 45 1 -0.07 -0.20 -0.10 0.08 0.27 0.13 0.01 0.04 0.02 46 1 -0.02 -0.04 0.01 0.03 0.08 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.03 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1241.7936 1266.5717 1302.2050 Red. masses -- 1.8610 1.5766 6.0057 Frc consts -- 1.6908 1.4902 6.0003 IR Inten -- 15.8116 33.3921 22.5786 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.02 -0.01 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.05 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 0.04 0.04 -0.03 0.01 -0.03 -0.03 0.00 -0.02 6 7 -0.11 -0.03 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.06 -0.05 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.01 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 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.07 0.00 -0.02 0.01 0.00 -0.01 0.00 12 6 -0.07 -0.04 -0.01 0.02 -0.01 0.01 0.01 0.00 0.00 13 6 0.03 -0.01 0.03 -0.05 0.03 -0.03 0.00 0.00 -0.06 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 16 6 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 0.00 0.00 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 -0.01 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 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 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 0.02 -0.09 -0.03 0.23 27 6 0.01 -0.01 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.03 28 6 -0.01 0.00 0.00 -0.03 0.04 -0.05 0.37 -0.15 -0.17 29 6 0.01 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.04 -0.10 30 6 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.04 0.02 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.14 32 1 0.17 0.49 -0.38 0.02 0.02 -0.01 0.04 0.05 -0.03 33 1 -0.50 -0.39 0.10 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.12 -0.06 -0.01 0.00 0.00 0.00 -0.36 0.17 0.01 35 1 0.01 0.03 0.00 -0.08 -0.14 0.01 -0.06 -0.07 0.01 36 1 -0.05 0.02 -0.02 0.04 -0.01 0.02 0.02 0.00 0.00 37 1 0.01 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.03 38 1 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 -0.01 0.02 -0.01 0.01 -0.02 0.02 -0.01 0.02 40 1 0.01 0.00 0.00 -0.01 0.01 0.00 0.05 -0.03 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.02 0.45 0.13 -0.03 -0.11 42 1 0.07 -0.03 -0.02 0.39 -0.20 -0.06 -0.39 0.26 -0.10 43 1 0.02 0.00 -0.04 0.29 0.05 -0.58 -0.30 0.12 0.13 44 1 0.00 0.09 0.07 0.01 -0.04 -0.04 0.05 0.05 0.01 45 1 -0.12 -0.21 -0.07 0.00 0.11 0.05 -0.04 0.02 0.00 46 1 -0.01 -0.02 -0.01 0.02 0.06 0.01 0.01 0.02 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 0.02 0.00 94 95 96 A A A Frequencies -- 1314.3461 1315.5980 1327.0382 Red. masses -- 3.5437 2.9189 1.4407 Frc consts -- 3.6069 2.9766 1.4948 IR Inten -- 16.5917 36.0320 13.1515 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 0.00 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.01 0.00 0.00 -0.12 -0.05 -0.02 -0.01 0.02 -0.01 6 7 -0.02 -0.01 0.00 -0.15 -0.08 -0.01 0.03 0.01 0.01 7 7 -0.01 0.01 -0.02 -0.05 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 0.00 0.02 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 0.03 0.00 0.02 0.22 -0.03 0.16 -0.03 0.00 -0.02 11 6 0.00 0.00 0.00 0.03 -0.02 0.04 -0.01 -0.01 0.00 12 6 0.00 -0.01 -0.01 0.05 0.00 0.00 0.00 -0.04 -0.02 13 6 -0.02 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.01 -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 -0.01 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.01 0.01 -0.03 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 0.03 -0.01 -0.02 0.02 -0.01 -0.03 21 6 0.00 0.01 -0.11 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 23 6 -0.04 0.01 0.07 0.00 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.09 0.00 0.00 0.01 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 0.00 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 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 0.00 0.00 -0.01 31 6 0.02 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.05 0.07 -0.04 0.46 0.57 -0.30 -0.05 -0.06 0.03 33 1 0.02 0.02 0.00 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.08 0.02 0.04 -0.02 0.00 -0.21 0.10 0.02 35 1 0.13 0.15 0.01 0.09 0.15 0.04 0.42 0.71 0.26 36 1 0.14 -0.02 -0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 37 1 -0.09 0.09 -0.40 0.01 -0.01 0.05 0.02 -0.02 0.06 38 1 -0.03 0.02 0.00 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.02 0.01 -0.03 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.06 0.03 0.00 -0.06 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 0.00 -0.03 -0.01 0.06 42 1 0.08 -0.05 0.00 -0.01 0.00 0.01 0.09 -0.05 -0.01 43 1 0.04 -0.01 -0.04 0.00 0.00 0.01 0.04 0.00 -0.07 44 1 0.04 0.06 0.03 0.22 0.25 0.09 0.08 0.11 0.07 45 1 0.01 0.03 0.01 -0.03 -0.02 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.04 -0.01 -0.04 -0.02 -0.02 -0.16 -0.08 47 1 0.00 0.04 0.04 -0.01 0.03 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.4037 1348.6304 1355.6782 Red. masses -- 2.1449 4.1731 3.3886 Frc consts -- 2.2604 4.4720 3.6693 IR Inten -- 3.7679 0.2460 1.7157 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 5 7 0.00 0.00 0.00 0.17 0.00 0.10 0.16 0.02 0.08 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.06 0.01 -0.05 7 7 0.00 0.00 0.00 -0.13 -0.01 -0.07 -0.14 -0.02 -0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.00 -0.03 0.03 11 6 0.00 0.00 0.00 0.09 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.07 0.01 -0.03 -0.07 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 -0.01 -0.04 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.01 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.02 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.04 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 -0.03 0.01 0.04 0.02 0.00 -0.05 0.00 0.00 -0.01 21 6 -0.02 0.02 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.03 0.01 0.00 -0.01 0.00 0.00 23 6 -0.15 0.05 0.19 0.01 0.00 -0.01 0.00 0.00 -0.01 24 6 0.01 0.01 -0.07 0.01 -0.01 0.03 0.00 0.00 0.01 25 6 0.11 -0.05 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 26 6 0.00 0.00 0.00 -0.15 0.10 -0.02 0.11 -0.08 0.03 27 6 0.00 0.00 0.00 0.08 0.01 -0.15 -0.05 -0.01 0.12 28 6 0.00 0.00 0.00 0.06 -0.08 0.13 -0.04 0.08 -0.14 29 6 0.00 0.00 0.00 -0.14 0.08 -0.01 0.11 -0.06 0.01 30 6 0.00 0.00 0.00 0.06 0.01 -0.12 -0.06 -0.01 0.11 31 6 0.00 0.00 0.00 0.07 -0.10 0.16 -0.06 0.07 -0.12 32 1 0.00 0.00 0.00 0.03 0.04 -0.01 0.01 0.03 -0.01 33 1 0.00 0.00 0.00 0.24 0.15 -0.01 0.20 0.11 0.02 34 1 0.01 -0.01 0.00 -0.22 0.10 0.02 -0.29 0.14 0.01 35 1 0.00 0.01 0.03 -0.02 -0.10 -0.19 0.06 0.19 0.25 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.02 -0.01 0.01 37 1 0.15 -0.12 0.39 0.03 -0.03 0.11 0.01 -0.01 0.02 38 1 0.45 -0.22 0.04 0.11 -0.06 0.03 0.02 -0.01 0.01 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.08 0.00 0.01 -0.02 40 1 -0.37 0.18 -0.08 -0.07 0.04 -0.01 -0.01 0.00 0.00 41 1 0.00 0.00 0.00 -0.05 0.00 0.08 0.02 -0.01 0.00 42 1 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.03 0.01 0.02 43 1 0.00 0.00 0.00 0.00 0.01 -0.03 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.37 -0.41 -0.12 -0.35 -0.42 -0.13 45 1 0.00 0.00 0.00 0.28 0.21 0.09 0.28 0.31 0.13 46 1 0.00 0.00 -0.01 0.00 0.02 0.04 0.02 -0.03 -0.05 47 1 0.00 0.00 0.00 0.01 -0.02 0.02 -0.04 0.06 -0.02 48 1 0.00 0.00 0.00 0.01 -0.02 -0.02 -0.03 0.04 0.03 100 101 102 A A A Frequencies -- 1357.9513 1381.0750 1387.2129 Red. masses -- 2.8524 1.6650 1.3653 Frc consts -- 3.0990 1.8711 1.5480 IR Inten -- 5.7100 24.1301 8.7474 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 -0.03 0.00 -0.01 -0.01 -0.01 -0.01 0.02 0.02 0.03 6 7 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 7 7 0.03 0.00 0.01 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.01 0.00 0.02 0.04 0.02 -0.07 -0.12 -0.07 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 0.00 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.02 15 6 -0.02 0.01 -0.03 0.02 -0.02 0.05 -0.01 0.01 0.01 16 6 0.01 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.02 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 0.00 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 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.02 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.01 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 -0.03 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.05 0.04 33 1 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.13 0.07 0.01 0.23 -0.10 -0.01 -0.01 0.01 0.00 35 1 0.09 -0.07 -0.41 -0.27 -0.04 0.80 -0.16 -0.16 0.13 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.36 0.02 -0.02 0.04 0.00 0.00 0.00 38 1 0.43 -0.23 0.10 0.11 -0.06 0.02 0.01 0.00 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.18 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 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.03 0.00 43 1 0.02 -0.01 -0.01 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.08 0.11 0.05 -0.04 -0.10 -0.10 0.25 0.48 0.35 45 1 -0.05 -0.03 -0.02 -0.04 -0.18 -0.06 0.24 0.59 0.21 46 1 -0.02 0.03 0.10 0.05 -0.02 -0.17 -0.01 -0.02 -0.06 47 1 0.04 -0.04 0.06 -0.06 0.04 -0.13 0.02 -0.06 -0.06 48 1 0.02 -0.04 -0.04 0.00 0.03 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1404.3596 1415.6605 1438.4659 Red. masses -- 3.6402 1.2207 2.1964 Frc consts -- 4.2299 1.4414 2.6777 IR Inten -- 21.1831 5.7669 12.9154 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 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.02 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.04 -0.01 -0.01 0.00 -0.03 -0.03 0.01 7 7 -0.16 -0.03 -0.06 0.01 0.00 0.00 -0.01 0.00 -0.01 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 -0.15 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.24 0.03 0.11 -0.01 0.00 0.00 -0.02 -0.03 0.02 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.03 13 6 0.02 0.01 -0.02 -0.02 0.01 -0.01 -0.04 0.07 -0.09 14 6 0.00 0.00 0.02 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 0.01 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 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 0.01 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.09 -0.03 -0.08 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.09 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.12 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.07 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.07 0.04 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.09 32 1 0.00 0.26 -0.27 0.00 -0.01 0.01 -0.01 -0.07 0.07 33 1 -0.20 -0.39 0.28 0.01 0.02 -0.01 0.09 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.62 -0.31 -0.03 35 1 0.01 -0.02 -0.05 0.04 0.03 -0.07 0.21 0.20 -0.16 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 38 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.05 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.04 0.06 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.26 0.17 -0.06 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.05 -0.12 44 1 0.20 0.29 0.17 -0.04 -0.07 -0.04 -0.02 -0.12 -0.18 45 1 -0.31 -0.10 -0.03 0.01 -0.03 -0.01 0.11 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 0.05 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.01 48 1 -0.01 -0.10 -0.03 0.00 -0.53 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.7774 1465.1981 1485.8242 Red. masses -- 3.0644 2.5200 2.3827 Frc consts -- 3.8001 3.1875 3.0992 IR Inten -- 18.9738 61.0671 94.5249 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 0.00 -0.01 0.00 0.02 0.01 0.00 -0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 -0.04 5 7 0.00 0.00 0.00 0.07 0.12 -0.06 0.08 0.15 -0.10 6 7 0.00 0.00 0.00 -0.03 -0.05 0.03 -0.04 -0.06 0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.04 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 0.04 0.05 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 -0.02 -0.10 0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 -0.04 -0.03 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 0.00 0.00 -0.01 -0.01 0.00 0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 -0.02 17 6 0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 -0.03 0.03 -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 -0.05 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 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 0.00 -0.01 0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 0.00 0.01 -0.01 0.01 0.00 26 6 -0.02 0.00 0.02 -0.10 0.01 0.12 0.05 0.00 -0.07 27 6 0.02 -0.01 0.00 0.07 -0.04 0.00 -0.03 0.02 -0.01 28 6 0.00 0.01 -0.03 0.01 0.04 -0.12 -0.01 -0.02 0.07 29 6 -0.02 0.00 0.02 -0.06 0.01 0.06 0.03 -0.01 -0.03 30 6 0.02 -0.01 0.00 0.05 -0.03 -0.01 -0.03 0.01 0.01 31 6 0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 -0.01 0.03 32 1 0.00 0.00 0.00 -0.03 -0.12 0.10 -0.04 -0.15 0.13 33 1 0.00 0.00 0.00 0.16 0.08 0.01 0.17 0.07 0.04 34 1 -0.03 0.01 0.00 0.51 -0.24 -0.02 -0.55 0.27 0.03 35 1 -0.01 -0.01 -0.02 0.04 0.04 -0.02 -0.08 -0.08 0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 37 1 -0.04 0.09 -0.50 0.00 -0.01 0.04 0.00 0.00 -0.01 38 1 0.33 -0.15 -0.10 -0.01 0.01 0.01 0.02 -0.01 0.00 39 1 -0.03 0.08 -0.47 0.00 0.00 0.03 0.01 0.00 0.00 40 1 0.35 -0.16 -0.07 -0.02 0.02 0.00 0.03 -0.02 0.00 41 1 0.00 -0.01 0.04 0.02 -0.06 0.11 -0.03 0.03 -0.03 42 1 0.06 -0.04 0.01 0.21 -0.14 0.05 -0.10 0.07 -0.03 43 1 0.00 -0.01 0.02 0.01 -0.04 0.08 0.00 0.02 -0.04 44 1 0.01 0.02 0.01 0.29 0.22 -0.38 0.21 0.22 -0.10 45 1 0.00 0.01 0.00 0.27 -0.19 0.04 -0.17 -0.47 -0.13 46 1 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 -0.10 47 1 0.00 0.00 0.01 0.00 0.01 0.01 0.02 -0.03 0.05 48 1 0.01 0.00 0.00 -0.03 0.03 0.00 0.12 -0.02 0.00 109 110 111 A A A Frequencies -- 1495.9803 1502.8211 1508.0174 Red. masses -- 1.2788 1.0768 1.1100 Frc consts -- 1.6861 1.4328 1.4872 IR Inten -- 3.3773 2.9840 15.7606 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 0.00 5 7 0.04 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 0.00 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 -0.02 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 0.03 0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.04 -0.02 0.02 16 6 0.01 -0.01 0.02 0.03 -0.01 0.02 0.03 -0.02 0.03 17 6 0.01 0.00 0.00 0.02 0.00 0.00 0.03 -0.01 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.03 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 -0.01 -0.01 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 25 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 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 0.00 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 -0.09 0.08 0.00 0.00 0.00 0.00 0.01 0.00 33 1 0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 -0.08 -0.01 -0.05 0.02 0.00 0.04 -0.02 0.00 35 1 0.01 0.01 -0.01 0.01 -0.05 -0.10 0.05 0.07 -0.06 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.02 -0.03 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.03 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.04 0.02 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.01 -0.03 40 1 -0.01 0.01 0.00 -0.03 0.02 -0.01 -0.05 0.02 -0.01 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.05 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.29 -0.18 0.56 0.03 0.03 -0.04 0.00 -0.01 -0.01 45 1 -0.66 0.22 -0.05 0.03 -0.04 -0.01 0.01 0.01 0.01 46 1 0.02 0.03 0.01 0.29 0.38 -0.01 0.21 0.18 -0.57 47 1 -0.03 0.03 -0.04 -0.34 0.34 -0.50 -0.12 0.23 0.31 48 1 -0.04 -0.01 0.00 -0.36 -0.35 -0.07 0.61 -0.17 -0.04 112 113 114 A A A Frequencies -- 1514.8073 1528.7319 1549.2065 Red. masses -- 2.9764 3.3031 6.3201 Frc consts -- 4.0240 4.5481 8.9370 IR Inten -- 3.4826 236.1014 45.7224 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 0.00 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 0.01 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 8 7 0.04 -0.03 0.05 0.00 0.00 0.00 -0.25 0.14 -0.20 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 -0.01 -0.01 0.01 11 6 0.00 0.00 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 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.02 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.00 -0.01 -0.02 0.04 -0.07 15 6 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.08 0.06 -0.12 0.00 0.00 0.00 0.29 -0.20 0.34 17 6 -0.18 0.04 0.01 0.00 0.00 0.00 -0.12 0.03 0.01 18 6 0.23 -0.07 0.02 0.00 0.00 0.00 0.12 -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 0.07 -0.04 0.02 21 6 0.01 0.01 -0.07 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.06 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 -0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.12 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.12 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.05 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.09 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.07 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.20 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.08 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 33 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.12 -0.05 0.00 0.08 -0.04 0.00 -0.08 0.05 0.00 35 1 0.01 0.00 0.07 -0.06 -0.05 0.05 0.07 0.06 -0.35 36 1 0.15 -0.11 0.21 0.00 0.00 0.00 -0.02 -0.02 0.07 37 1 0.10 -0.08 0.21 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.29 -0.15 0.07 0.00 0.00 0.00 0.19 -0.09 0.00 39 1 0.15 -0.11 0.25 0.00 0.00 0.00 0.16 -0.12 0.27 40 1 0.36 -0.18 0.07 0.00 0.00 0.00 0.29 -0.15 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.00 42 1 0.00 0.00 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 0.05 -0.03 0.02 0.13 0.03 0.03 -0.05 45 1 -0.03 0.08 0.02 -0.12 0.02 -0.02 0.03 -0.09 -0.02 46 1 0.17 0.17 -0.26 -0.01 -0.01 0.01 -0.07 -0.06 0.16 47 1 -0.15 0.19 -0.06 0.02 -0.02 0.04 0.07 -0.08 0.08 48 1 0.13 -0.23 -0.05 0.02 0.04 0.01 -0.04 0.20 0.04 115 116 117 A A A Frequencies -- 1559.8233 1566.5567 1607.1515 Red. masses -- 3.9521 3.7752 6.9242 Frc consts -- 5.6654 5.4586 10.5374 IR Inten -- 72.2191 8.2047 0.3289 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 -0.13 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.06 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.15 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.00 -0.01 -0.04 0.02 -0.03 -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 0.13 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.26 0.17 -0.02 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 0.00 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 0.01 -0.01 0.01 0.02 -0.01 0.01 0.07 -0.04 0.06 17 6 0.00 0.00 0.00 -0.17 0.04 0.00 -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 -0.25 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 -0.01 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.10 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.06 -0.26 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.10 -0.44 0.38 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.41 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.08 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 0.14 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.37 0.20 -0.12 0.25 -0.15 0.18 39 1 0.00 0.00 0.01 -0.11 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.01 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 0.13 -0.02 0.02 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 48 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 118 119 120 A A A Frequencies -- 1646.3026 1661.7984 1672.0007 Red. masses -- 7.2174 5.7138 7.8447 Frc consts -- 11.5252 9.2968 12.9211 IR Inten -- 17.1895 70.3217 4.4522 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 0.01 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 0.00 0.00 0.00 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 -0.12 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 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 -0.28 0.16 0.01 0.00 0.00 0.00 -0.03 -0.07 0.23 27 6 0.18 -0.06 -0.11 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.28 0.17 -0.04 0.00 0.00 0.00 0.02 -0.13 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.01 0.05 -0.16 30 6 -0.19 0.09 0.06 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.09 0.00 0.00 0.00 -0.03 0.14 -0.34 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 -0.03 0.01 0.01 0.00 0.00 0.03 -0.02 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 0.05 -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 0.04 0.30 42 1 -0.48 0.25 0.06 0.00 0.00 0.00 0.04 0.05 -0.18 43 1 -0.08 0.11 -0.17 0.00 0.00 0.00 0.27 -0.04 -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 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2342.6193 3064.5038 3103.7725 Red. masses -- 12.6825 1.0347 1.0826 Frc consts -- 41.0069 5.7253 6.1447 IR Inten -- 113.8555 22.8459 0.7687 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 0.02 -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 0.00 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 0.54 -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 -0.08 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 0.00 0.00 0.75 -0.54 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 -0.16 0.12 -0.06 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 -0.43 0.28 -0.09 -0.10 0.07 -0.02 47 1 0.00 0.00 0.00 0.53 0.35 -0.12 -0.05 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.01 -0.04 124 125 126 A A A Frequencies -- 3109.5940 3138.8507 3154.8856 Red. masses -- 1.0606 1.1028 1.1034 Frc consts -- 6.0421 6.4016 6.4705 IR Inten -- 14.4912 28.4102 14.8579 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 0.02 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 0.00 0.00 0.00 0.06 0.04 -0.06 -0.07 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 0.21 -0.15 0.06 -0.04 0.03 -0.01 0.11 -0.09 0.03 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 0.52 -0.41 0.19 0.00 0.00 0.00 -0.01 0.01 0.00 45 1 0.09 0.21 -0.64 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.18 0.14 -0.05 0.66 -0.45 0.13 47 1 -0.02 -0.01 0.01 -0.59 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.18 0.61 -0.01 -0.15 0.51 127 128 129 A A A Frequencies -- 3167.9411 3204.1758 3214.3372 Red. masses -- 1.1074 1.0884 1.0898 Frc consts -- 6.5482 6.5838 6.6343 IR Inten -- 4.4644 6.8670 2.7069 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 0.00 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 0.74 -0.33 -0.34 -0.03 0.01 0.01 38 1 0.00 0.00 0.00 -0.09 -0.02 0.46 0.01 0.00 -0.03 39 1 0.00 0.00 0.00 0.04 -0.02 -0.02 0.78 -0.33 -0.34 40 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.02 0.40 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 -0.53 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.10 0.21 -0.67 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.02 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 -- 3220.1600 3221.6292 3232.2446 Red. masses -- 1.0893 1.0953 1.0942 Frc consts -- 6.6549 6.6979 6.7351 IR Inten -- 2.2519 6.5734 1.6629 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 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 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 0.00 -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 -0.39 0.18 0.18 0.03 -0.01 -0.01 38 1 0.00 0.00 0.00 -0.16 -0.04 0.86 0.01 0.00 -0.06 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.35 0.15 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.07 -0.17 -0.05 0.89 41 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.17 0.55 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.59 0.45 -0.32 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 -- 3232.7495 3254.7994 3266.1496 Red. masses -- 1.0963 1.0911 1.0959 Frc consts -- 6.7502 6.8106 6.8882 IR Inten -- 0.9475 7.2449 7.3305 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 0.85 0.05 0.46 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.08 0.16 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 0.72 -0.56 0.40 0.00 0.00 0.00 42 1 -0.08 -0.24 0.77 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.42 -0.32 0.22 -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 -- 3274.8643 3281.6566 3611.6437 Red. masses -- 1.0995 1.0947 1.0668 Frc consts -- 6.9473 6.9460 8.1989 IR Inten -- 0.1076 5.5150 536.2100 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 -0.06 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 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 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 -0.20 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.57 -0.36 0.70 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 -0.11 -0.43 0.89 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 -- 7929.16474******************** X 0.08209 0.96389 -0.25333 Y -0.51095 0.25895 0.81968 Z 0.85568 0.06216 0.51376 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01092 0.00342 0.00311 Rotational constants (GHZ): 0.22761 0.07130 0.06476 Zero-point vibrational energy 939502.4 (Joules/Mol) 224.54646 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 20.67 33.71 36.73 47.09 51.87 (Kelvin) 68.11 85.40 95.80 111.22 128.23 153.39 202.97 219.50 229.81 249.50 269.93 291.47 318.48 323.71 362.93 393.36 410.93 416.05 424.77 451.49 490.77 543.96 559.52 572.08 582.18 590.20 627.57 667.75 677.77 690.74 769.54 778.56 813.55 817.04 818.03 837.06 839.55 898.48 913.81 929.94 949.37 959.41 998.50 1008.88 1023.11 1037.01 1060.20 1096.57 1110.88 1113.23 1122.58 1134.35 1189.14 1220.57 1224.83 1232.99 1250.73 1271.97 1288.02 1289.61 1328.11 1352.61 1365.30 1399.99 1403.50 1409.77 1425.10 1456.07 1473.76 1487.91 1494.53 1528.67 1551.66 1590.17 1606.64 1627.80 1648.85 1659.77 1685.48 1698.78 1735.76 1740.94 1765.77 1772.16 1780.88 1786.66 1822.31 1873.58 1891.05 1892.85 1909.31 1924.22 1940.38 1950.52 1953.79 1987.06 1995.89 2020.56 2036.82 2069.63 2087.34 2108.09 2137.77 2152.38 2162.22 2169.70 2179.47 2199.50 2228.96 2244.24 2253.92 2312.33 2368.66 2390.95 2405.63 3370.50 4409.13 4465.63 4474.01 4516.10 4539.17 4557.96 4610.09 4624.71 4633.09 4635.20 4650.47 4651.20 4682.92 4699.25 4711.79 4721.57 5196.34 Zero-point correction= 0.357838 (Hartree/Particle) Thermal correction to Energy= 0.384449 Thermal correction to Enthalpy= 0.385394 Thermal correction to Gibbs Free Energy= 0.297455 Sum of electronic and zero-point Energies= -1795.076433 Sum of electronic and thermal Energies= -1795.049821 Sum of electronic and thermal Enthalpies= -1795.048877 Sum of electronic and thermal Free Energies= -1795.136816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.246 101.949 185.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.968 Vibrational 239.468 95.988 104.000 Vibration 1 0.593 1.986 7.292 Vibration 2 0.593 1.985 6.320 Vibration 3 0.593 1.985 6.150 Vibration 4 0.594 1.983 5.657 Vibration 5 0.594 1.982 5.465 Vibration 6 0.595 1.979 4.926 Vibration 7 0.597 1.974 4.479 Vibration 8 0.598 1.970 4.252 Vibration 9 0.599 1.964 3.958 Vibration 10 0.602 1.957 3.679 Vibration 11 0.605 1.944 3.330 Vibration 12 0.615 1.912 2.789 Vibration 13 0.619 1.900 2.640 Vibration 14 0.622 1.892 2.553 Vibration 15 0.627 1.875 2.398 Vibration 16 0.632 1.857 2.251 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.809 1.948 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.715 Vibration 21 0.676 1.722 1.575 Vibration 22 0.683 1.700 1.500 Vibration 23 0.686 1.694 1.479 Vibration 24 0.689 1.683 1.444 Vibration 25 0.702 1.647 1.342 Vibration 26 0.721 1.593 1.207 Vibration 27 0.748 1.517 1.047 Vibration 28 0.757 1.494 1.004 Vibration 29 0.764 1.475 0.971 Vibration 30 0.770 1.460 0.946 Vibration 31 0.774 1.448 0.926 Vibration 32 0.797 1.391 0.839 Vibration 33 0.822 1.330 0.754 Vibration 34 0.828 1.314 0.735 Vibration 35 0.836 1.294 0.710 Vibration 36 0.890 1.173 0.576 Vibration 37 0.896 1.159 0.563 Vibration 38 0.921 1.106 0.513 Vibration 39 0.924 1.101 0.508 Vibration 40 0.925 1.099 0.507 Vibration 41 0.939 1.071 0.482 Vibration 42 0.940 1.067 0.479 Q Log10(Q) Ln(Q) Total Bot 0.151538-136 -136.819477 -315.038489 Total V=0 0.594331D+28 27.774028 63.952064 Vib (Bot) 0.157579-152 -152.802500 -351.840760 Vib (Bot) 1 0.144234D+02 1.159067 2.668849 Vib (Bot) 2 0.883992D+01 0.946449 2.179278 Vib (Bot) 3 0.811294D+01 0.909178 2.093461 Vib (Bot) 4 0.632456D+01 0.801030 1.844440 Vib (Bot) 5 0.574047D+01 0.758947 1.747541 Vib (Bot) 6 0.436808D+01 0.640290 1.474323 Vib (Bot) 7 0.347946D+01 0.541512 1.246877 Vib (Bot) 8 0.309877D+01 0.491189 1.131004 Vib (Bot) 9 0.266533D+01 0.425751 0.980327 Vib (Bot) 10 0.230735D+01 0.363113 0.836098 Vib (Bot) 11 0.192244D+01 0.283852 0.653593 Vib (Bot) 12 0.144095D+01 0.158649 0.365303 Vib (Bot) 13 0.132809D+01 0.123227 0.283742 Vib (Bot) 14 0.126582D+01 0.102371 0.235719 Vib (Bot) 15 0.116080D+01 0.064758 0.149111 Vib (Bot) 16 0.106769D+01 0.028445 0.065498 Vib (Bot) 17 0.983277D+00 -0.007324 -0.016865 Vib (Bot) 18 0.893110D+00 -0.049095 -0.113046 Vib (Bot) 19 0.877322D+00 -0.056841 -0.130881 Vib (Bot) 20 0.772886D+00 -0.111884 -0.257623 Vib (Bot) 21 0.705645D+00 -0.151414 -0.348643 Vib (Bot) 22 0.671143D+00 -0.173185 -0.398773 Vib (Bot) 23 0.661625D+00 -0.179388 -0.413057 Vib (Bot) 24 0.645886D+00 -0.189844 -0.437133 Vib (Bot) 25 0.601251D+00 -0.220944 -0.508743 Vib (Bot) 26 0.543984D+00 -0.264413 -0.608835 Vib (Bot) 27 0.478872D+00 -0.319781 -0.736322 Vib (Bot) 28 0.462026D+00 -0.335334 -0.772134 Vib (Bot) 29 0.449044D+00 -0.347711 -0.800634 Vib (Bot) 30 0.438982D+00 -0.357553 -0.823297 Vib (Bot) 31 0.431226D+00 -0.365295 -0.841123 Vib (Bot) 32 0.397526D+00 -0.400635 -0.922496 Vib (Bot) 33 0.365234D+00 -0.437429 -1.007217 Vib (Bot) 34 0.357735D+00 -0.446438 -1.027962 Vib (Bot) 35 0.348340D+00 -0.457997 -1.054578 Vib (Bot) 36 0.297660D+00 -0.526280 -1.211804 Vib (Bot) 37 0.292473D+00 -0.533914 -1.229382 Vib (Bot) 38 0.273406D+00 -0.563192 -1.296797 Vib (Bot) 39 0.271588D+00 -0.566089 -1.303468 Vib (Bot) 40 0.271078D+00 -0.566907 -1.305350 Vib (Bot) 41 0.261453D+00 -0.582607 -1.341501 Vib (Bot) 42 0.260224D+00 -0.584652 -1.346212 Vib (V=0) 0.618024D+12 11.791005 27.149793 Vib (V=0) 1 0.149320D+02 1.174119 2.703509 Vib (V=0) 2 0.935405D+01 0.971000 2.235810 Vib (V=0) 3 0.862834D+01 0.935927 2.155052 Vib (V=0) 4 0.684429D+01 0.835329 1.923415 Vib (V=0) 5 0.626220D+01 0.796727 1.834532 Vib (V=0) 6 0.489660D+01 0.689895 1.588541 Vib (V=0) 7 0.401520D+01 0.603707 1.390088 Vib (V=0) 8 0.363885D+01 0.560964 1.291667 Vib (V=0) 9 0.321182D+01 0.506751 1.166838 Vib (V=0) 10 0.286090D+01 0.456503 1.051136 Vib (V=0) 11 0.248639D+01 0.395570 0.910833 Vib (V=0) 12 0.202523D+01 0.306475 0.705686 Vib (V=0) 13 0.191909D+01 0.283096 0.651852 Vib (V=0) 14 0.186099D+01 0.269744 0.621109 Vib (V=0) 15 0.176391D+01 0.246476 0.567531 Vib (V=0) 16 0.167897D+01 0.225042 0.518179 Vib (V=0) 17 0.160310D+01 0.204961 0.471940 Vib (V=0) 18 0.152355D+01 0.182855 0.421040 Vib (V=0) 19 0.150980D+01 0.178919 0.411977 Vib (V=0) 20 0.142052D+01 0.152447 0.351022 Vib (V=0) 21 0.136483D+01 0.135079 0.311031 Vib (V=0) 22 0.133692D+01 0.126105 0.290367 Vib (V=0) 23 0.132931D+01 0.123625 0.284657 Vib (V=0) 24 0.131680D+01 0.119521 0.275207 Vib (V=0) 25 0.128199D+01 0.107883 0.248411 Vib (V=0) 26 0.123886D+01 0.093023 0.214194 Vib (V=0) 27 0.119233D+01 0.076396 0.175908 Vib (V=0) 28 0.118078D+01 0.072171 0.166179 Vib (V=0) 29 0.117204D+01 0.068943 0.158748 Vib (V=0) 30 0.116536D+01 0.066460 0.153031 Vib (V=0) 31 0.116027D+01 0.064559 0.148652 Vib (V=0) 32 0.113877D+01 0.056436 0.129948 Vib (V=0) 33 0.111919D+01 0.048904 0.112605 Vib (V=0) 34 0.111480D+01 0.047196 0.108672 Vib (V=0) 35 0.110938D+01 0.045079 0.103799 Vib (V=0) 36 0.108189D+01 0.034185 0.078714 Vib (V=0) 37 0.107926D+01 0.033126 0.076274 Vib (V=0) 38 0.106987D+01 0.029331 0.067536 Vib (V=0) 39 0.106900D+01 0.028977 0.066723 Vib (V=0) 40 0.106876D+01 0.028878 0.066495 Vib (V=0) 41 0.106423D+01 0.027036 0.062253 Vib (V=0) 42 0.106366D+01 0.026804 0.061719 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.267719D+08 7.427679 17.102862 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000055 -0.000000088 -0.000000318 2 9 0.000000242 0.000000431 0.000000182 3 9 0.000000353 0.000000705 0.000000214 4 8 0.000000073 0.000000122 0.000000009 5 7 -0.000000067 0.000000091 0.000000276 6 7 0.000000158 -0.000000189 0.000000589 7 7 0.000000073 -0.000000098 0.000000779 8 7 -0.000000100 -0.000000064 -0.000000370 9 7 -0.000000382 -0.000001081 -0.000000338 10 6 0.000000166 0.000000064 0.000000490 11 6 0.000000311 0.000000209 0.000000569 12 6 0.000000034 0.000000014 0.000000228 13 6 0.000000046 0.000000167 0.000000089 14 6 0.000000018 0.000000182 -0.000000004 15 6 0.000000055 0.000000341 -0.000000278 16 6 -0.000000158 0.000000077 -0.000000290 17 6 -0.000000269 -0.000000258 -0.000000327 18 6 -0.000000142 -0.000000355 -0.000000066 19 6 -0.000000825 -0.000000649 -0.000000738 20 6 -0.000000133 -0.000000471 -0.000000402 21 6 -0.000000330 -0.000000633 -0.000000273 22 6 -0.000000140 -0.000000891 -0.000000377 23 6 -0.000000193 -0.000000827 -0.000000353 24 6 -0.000000370 -0.000000549 -0.000000139 25 6 -0.000000122 -0.000000477 -0.000000209 26 6 0.000000125 0.000000437 0.000000148 27 6 0.000000238 0.000000453 0.000000156 28 6 0.000000254 0.000000686 0.000000184 29 6 0.000000310 0.000000775 0.000000301 30 6 0.000000346 0.000000666 0.000000294 31 6 0.000000224 0.000000539 0.000000144 32 1 0.000000019 -0.000000225 0.000000663 33 1 0.000000240 0.000000229 0.000000641 34 1 0.000000006 -0.000000009 -0.000000019 35 1 0.000000123 0.000000236 -0.000000068 36 1 -0.000000243 -0.000000413 -0.000000328 37 1 -0.000000362 -0.000000643 -0.000000304 38 1 -0.000000460 -0.000000905 -0.000000404 39 1 -0.000000352 -0.000000496 -0.000000335 40 1 -0.000000178 -0.000000263 -0.000000305 41 1 0.000000190 0.000000368 0.000000123 42 1 0.000000420 0.000000893 0.000000340 43 1 0.000000381 0.000000756 0.000000319 44 1 0.000000125 0.000000125 0.000000299 45 1 0.000000015 -0.000000072 0.000000216 46 1 0.000000037 0.000000275 -0.000000335 47 1 0.000000055 0.000000340 -0.000000428 48 1 0.000000133 0.000000474 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001081 RMS 0.000000376 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 0.000000433 RMS 0.000000047 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 --- 0.00211 0.00225 0.00240 0.00291 0.00366 Eigenvalues --- 0.00712 0.00819 0.01007 0.01442 0.01540 Eigenvalues --- 0.01590 0.01603 0.01706 0.01747 0.01842 Eigenvalues --- 0.01892 0.02018 0.02136 0.02212 0.02313 Eigenvalues --- 0.02322 0.02350 0.02394 0.02525 0.02531 Eigenvalues --- 0.02698 0.02718 0.02873 0.02875 0.03258 Eigenvalues --- 0.03657 0.03702 0.03804 0.04333 0.04404 Eigenvalues --- 0.04630 0.04669 0.04760 0.04860 0.05107 Eigenvalues --- 0.05339 0.05801 0.06233 0.06405 0.07252 Eigenvalues --- 0.07647 0.07777 0.07894 0.08423 0.09580 Eigenvalues --- 0.10345 0.10703 0.11130 0.11434 0.11562 Eigenvalues --- 0.11696 0.11947 0.12018 0.12024 0.12279 Eigenvalues --- 0.12856 0.13715 0.14794 0.15425 0.15796 Eigenvalues --- 0.16221 0.17367 0.17450 0.17716 0.17980 Eigenvalues --- 0.18335 0.18755 0.19185 0.19199 0.19434 Eigenvalues --- 0.19612 0.19725 0.19805 0.20969 0.21370 Eigenvalues --- 0.21862 0.22450 0.22675 0.23344 0.23607 Eigenvalues --- 0.25284 0.26071 0.26258 0.27137 0.27686 Eigenvalues --- 0.29050 0.29450 0.30032 0.30560 0.33466 Eigenvalues --- 0.33653 0.34055 0.34200 0.34472 0.34594 Eigenvalues --- 0.34708 0.34949 0.35091 0.35422 0.36075 Eigenvalues --- 0.36347 0.36553 0.36579 0.36809 0.36842 Eigenvalues --- 0.37223 0.37234 0.37566 0.37726 0.38006 Eigenvalues --- 0.38085 0.38448 0.40267 0.41247 0.41790 Eigenvalues --- 0.42361 0.42957 0.43349 0.44956 0.45959 Eigenvalues --- 0.46476 0.46766 0.47386 0.47822 0.47918 Eigenvalues --- 0.48137 0.49501 0.51470 0.51925 0.52617 Eigenvalues --- 0.56845 0.60523 1.23976 Angle between quadratic step and forces= 75.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000294 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 3.31603 0.00000 0.00000 0.00000 0.00000 3.31603 R2 3.26478 0.00000 0.00000 0.00000 0.00000 3.26478 R3 2.57989 0.00000 0.00000 0.00000 0.00000 2.57989 R4 2.55210 0.00000 0.00000 0.00000 0.00000 2.55210 R5 2.66733 0.00000 0.00000 0.00000 0.00000 2.66733 R6 1.84583 0.00000 0.00000 0.00000 0.00000 1.84583 R7 2.57282 0.00000 0.00000 0.00000 0.00000 2.57282 R8 2.55558 0.00000 0.00000 0.00000 0.00000 2.55558 R9 2.74422 0.00000 0.00000 0.00000 0.00000 2.74422 R10 2.50347 0.00000 0.00000 0.00000 0.00000 2.50347 R11 2.57701 0.00000 0.00000 0.00000 0.00000 2.57701 R12 2.50156 0.00000 0.00000 0.00000 0.00000 2.50156 R13 2.46635 0.00000 0.00000 0.00000 0.00000 2.46635 R14 2.61943 0.00000 0.00000 0.00000 0.00000 2.61943 R15 2.19931 0.00000 0.00000 0.00000 0.00000 2.19931 R16 2.04346 0.00000 0.00000 0.00000 0.00000 2.04346 R17 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R18 2.95427 0.00000 0.00000 0.00000 0.00000 2.95427 R19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06143 R20 2.06043 0.00000 0.00000 0.00000 0.00000 2.06043 R21 2.97989 0.00000 0.00000 0.00000 0.00000 2.97989 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91574 0.00000 0.00000 0.00000 0.00000 2.91574 R24 2.85482 0.00000 0.00000 0.00000 0.00000 2.85482 R25 2.06521 0.00000 0.00000 0.00000 0.00000 2.06521 R26 2.06353 0.00000 0.00000 0.00000 0.00000 2.06353 R27 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R28 2.06425 0.00000 0.00000 0.00000 0.00000 2.06425 R29 2.59480 0.00000 0.00000 0.00000 0.00000 2.59480 R30 2.04037 0.00000 0.00000 0.00000 0.00000 2.04037 R31 2.78535 0.00000 0.00000 0.00000 0.00000 2.78535 R32 2.70728 0.00000 0.00000 0.00000 0.00000 2.70728 R33 2.65752 0.00000 0.00000 0.00000 0.00000 2.65752 R34 2.65609 0.00000 0.00000 0.00000 0.00000 2.65609 R35 2.62266 0.00000 0.00000 0.00000 0.00000 2.62266 R36 2.04985 0.00000 0.00000 0.00000 0.00000 2.04985 R37 2.65667 0.00000 0.00000 0.00000 0.00000 2.65667 R38 2.04918 0.00000 0.00000 0.00000 0.00000 2.04918 R39 2.65456 0.00000 0.00000 0.00000 0.00000 2.65456 R40 2.62494 0.00000 0.00000 0.00000 0.00000 2.62494 R41 2.04932 0.00000 0.00000 0.00000 0.00000 2.04932 R42 2.04725 0.00000 0.00000 0.00000 0.00000 2.04725 R43 2.64448 0.00000 0.00000 0.00000 0.00000 2.64448 R44 2.64413 0.00000 0.00000 0.00000 0.00000 2.64413 R45 2.62555 0.00000 0.00000 0.00000 0.00000 2.62555 R46 2.04414 0.00000 0.00000 0.00000 0.00000 2.04414 R47 2.62497 0.00000 0.00000 0.00000 0.00000 2.62497 R48 2.63512 0.00000 0.00000 0.00000 0.00000 2.63512 R49 2.04807 0.00000 0.00000 0.00000 0.00000 2.04807 R50 2.62280 0.00000 0.00000 0.00000 0.00000 2.62280 R51 2.04864 0.00000 0.00000 0.00000 0.00000 2.04864 A1 1.55829 0.00000 0.00000 0.00000 0.00000 1.55829 A2 1.86621 0.00000 0.00000 0.00000 0.00000 1.86621 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.10742 0.00000 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File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 02:08:41 2023.