Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_chlorobenzene.com Output=Isavuconazole_GALJUC_2113413_opt_chlorobenzene.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-5818.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= 5820. 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 15-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=chlorobenzene) ---------------------------------------------------------------------- 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=14,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=14/2; 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=14,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=14/2; 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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 = 0.00926 SCF Done: E(RB3LYP) = -1795.44010326 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93322 -24.72425 -24.71208 -19.15427 -14.42567 Alpha occ. eigenvalues -- -14.36033 -14.35932 -14.34346 -14.32876 -10.28505 Alpha occ. eigenvalues -- -10.28075 -10.27806 -10.27551 -10.25572 -10.24761 Alpha occ. eigenvalues -- -10.24127 -10.24079 -10.23944 -10.23619 -10.23464 Alpha occ. eigenvalues -- -10.22807 -10.22447 -10.22191 -10.21941 -10.21861 Alpha occ. eigenvalues -- -10.21334 -10.21285 -10.21082 -10.20963 -10.20666 Alpha occ. eigenvalues -- -10.18827 -7.99439 -5.95822 -5.95458 -5.95175 Alpha occ. eigenvalues -- -1.23102 -1.22445 -1.07947 -1.03947 -0.98597 Alpha occ. eigenvalues -- -0.91476 -0.90751 -0.88192 -0.88043 -0.84635 Alpha occ. eigenvalues -- -0.82800 -0.81696 -0.80301 -0.78019 -0.76960 Alpha occ. eigenvalues -- -0.75977 -0.74324 -0.73530 -0.67808 -0.66449 Alpha occ. eigenvalues -- -0.64935 -0.63601 -0.63124 -0.62608 -0.60872 Alpha occ. eigenvalues -- -0.59754 -0.59547 -0.56506 -0.56309 -0.54634 Alpha occ. eigenvalues -- -0.54006 -0.53749 -0.52491 -0.51756 -0.50123 Alpha occ. eigenvalues -- -0.49310 -0.48307 -0.47950 -0.47362 -0.46574 Alpha occ. eigenvalues -- -0.46425 -0.46254 -0.45306 -0.44601 -0.44325 Alpha occ. eigenvalues -- -0.44014 -0.43642 -0.43282 -0.42927 -0.42621 Alpha occ. eigenvalues -- -0.41930 -0.41183 -0.40517 -0.40363 -0.38739 Alpha occ. eigenvalues -- -0.38596 -0.38222 -0.38067 -0.37433 -0.37023 Alpha occ. eigenvalues -- -0.36603 -0.35939 -0.35459 -0.35162 -0.34453 Alpha occ. eigenvalues -- -0.33761 -0.33324 -0.30541 -0.30314 -0.29218 Alpha occ. eigenvalues -- -0.28897 -0.28732 -0.28260 -0.27469 -0.26934 Alpha occ. eigenvalues -- -0.26243 -0.24691 -0.23664 Alpha virt. eigenvalues -- -0.06920 -0.03966 -0.02629 -0.02034 -0.00706 Alpha virt. eigenvalues -- 0.00201 0.00483 0.02765 0.02851 0.05013 Alpha virt. eigenvalues -- 0.07241 0.07916 0.09110 0.09679 0.09934 Alpha virt. eigenvalues -- 0.11189 0.11669 0.12437 0.12707 0.13253 Alpha virt. eigenvalues -- 0.14217 0.14276 0.14600 0.14986 0.15911 Alpha virt. eigenvalues -- 0.16082 0.16383 0.16941 0.16998 0.17173 Alpha virt. eigenvalues -- 0.17605 0.18549 0.18920 0.19740 0.20394 Alpha virt. eigenvalues -- 0.21636 0.21979 0.22128 0.22596 0.23802 Alpha virt. eigenvalues -- 0.24237 0.24933 0.25689 0.25974 0.26889 Alpha virt. eigenvalues -- 0.27982 0.29279 0.29417 0.30393 0.30946 Alpha virt. eigenvalues -- 0.31888 0.32341 0.33093 0.33949 0.35449 Alpha virt. eigenvalues -- 0.35977 0.37586 0.37993 0.38934 0.39469 Alpha virt. eigenvalues -- 0.41949 0.42464 0.43408 0.45777 0.46843 Alpha virt. eigenvalues -- 0.47691 0.48290 0.48921 0.49587 0.50195 Alpha virt. eigenvalues -- 0.50657 0.51584 0.51998 0.52217 0.52716 Alpha virt. eigenvalues -- 0.53493 0.53585 0.53988 0.54754 0.55007 Alpha virt. eigenvalues -- 0.55490 0.56007 0.56303 0.57047 0.57285 Alpha virt. eigenvalues -- 0.57464 0.57669 0.57927 0.58568 0.58871 Alpha virt. eigenvalues -- 0.59013 0.59516 0.59679 0.60745 0.61193 Alpha virt. eigenvalues -- 0.62136 0.62369 0.63414 0.64126 0.64377 Alpha virt. eigenvalues -- 0.64662 0.65105 0.65175 0.66251 0.66872 Alpha virt. eigenvalues -- 0.68671 0.69039 0.69533 0.70255 0.71193 Alpha virt. eigenvalues -- 0.71495 0.72532 0.73013 0.74138 0.75387 Alpha virt. eigenvalues -- 0.75956 0.76191 0.77054 0.77126 0.77440 Alpha virt. eigenvalues -- 0.78158 0.78382 0.78661 0.79219 0.80338 Alpha virt. eigenvalues -- 0.80554 0.80942 0.81133 0.81566 0.82627 Alpha virt. eigenvalues -- 0.82827 0.82992 0.83681 0.84314 0.84995 Alpha virt. eigenvalues -- 0.85375 0.86022 0.86509 0.86791 0.87250 Alpha virt. eigenvalues -- 0.87601 0.88032 0.88771 0.89357 0.90438 Alpha virt. eigenvalues -- 0.91086 0.91239 0.92492 0.92766 0.93223 Alpha virt. eigenvalues -- 0.94245 0.95070 0.95411 0.96674 0.97082 Alpha virt. eigenvalues -- 0.98560 0.98973 1.00194 1.00793 1.01128 Alpha virt. eigenvalues -- 1.01722 1.03592 1.05591 1.07190 1.08353 Alpha virt. eigenvalues -- 1.09453 1.09911 1.10162 1.10757 1.11973 Alpha virt. eigenvalues -- 1.12814 1.13608 1.15344 1.15997 1.16551 Alpha virt. eigenvalues -- 1.18248 1.18958 1.19559 1.19844 1.21325 Alpha virt. eigenvalues -- 1.21944 1.22477 1.23725 1.26082 1.26689 Alpha virt. eigenvalues -- 1.26911 1.27661 1.28152 1.29617 1.30922 Alpha virt. eigenvalues -- 1.32472 1.33047 1.33533 1.34724 1.35007 Alpha virt. eigenvalues -- 1.35725 1.36143 1.36738 1.37320 1.37709 Alpha virt. eigenvalues -- 1.37875 1.38607 1.39585 1.39810 1.41601 Alpha virt. eigenvalues -- 1.42323 1.42635 1.43264 1.44923 1.45892 Alpha virt. eigenvalues -- 1.46234 1.47557 1.48598 1.49075 1.49623 Alpha virt. eigenvalues -- 1.50253 1.51250 1.52281 1.52549 1.53528 Alpha virt. eigenvalues -- 1.54624 1.56339 1.58332 1.59599 1.61536 Alpha virt. eigenvalues -- 1.62866 1.65312 1.66074 1.67143 1.68545 Alpha virt. eigenvalues -- 1.69038 1.72218 1.73863 1.74180 1.75061 Alpha virt. eigenvalues -- 1.75974 1.76603 1.76923 1.77893 1.78667 Alpha virt. eigenvalues -- 1.79390 1.79550 1.81046 1.81283 1.81985 Alpha virt. eigenvalues -- 1.82340 1.83262 1.83593 1.84968 1.85517 Alpha virt. eigenvalues -- 1.86023 1.87275 1.87697 1.88675 1.89786 Alpha virt. eigenvalues -- 1.90789 1.90924 1.91996 1.92407 1.92703 Alpha virt. eigenvalues -- 1.93015 1.93253 1.93601 1.94195 1.95421 Alpha virt. eigenvalues -- 1.95595 1.96006 1.96373 1.97149 1.97477 Alpha virt. eigenvalues -- 1.99342 2.00074 2.01529 2.01849 2.03849 Alpha virt. eigenvalues -- 2.04304 2.05398 2.05711 2.06049 2.06848 Alpha virt. eigenvalues -- 2.08308 2.08804 2.09455 2.10243 2.10423 Alpha virt. eigenvalues -- 2.10820 2.12463 2.13188 2.14057 2.15056 Alpha virt. eigenvalues -- 2.15549 2.16985 2.19878 2.20971 2.21801 Alpha virt. eigenvalues -- 2.22124 2.23246 2.23534 2.25336 2.25735 Alpha virt. eigenvalues -- 2.26411 2.27207 2.27930 2.28646 2.29161 Alpha virt. eigenvalues -- 2.29684 2.31206 2.31383 2.31757 2.32430 Alpha virt. eigenvalues -- 2.33668 2.34057 2.35110 2.35419 2.36131 Alpha virt. eigenvalues -- 2.38266 2.38597 2.39285 2.39542 2.40038 Alpha virt. eigenvalues -- 2.40315 2.41879 2.43130 2.43975 2.45083 Alpha virt. eigenvalues -- 2.46356 2.47809 2.48157 2.48766 2.49219 Alpha virt. eigenvalues -- 2.49633 2.50475 2.50744 2.52355 2.53059 Alpha virt. eigenvalues -- 2.54669 2.56073 2.56662 2.56857 2.58040 Alpha virt. eigenvalues -- 2.58246 2.58996 2.60571 2.61380 2.62110 Alpha virt. eigenvalues -- 2.62534 2.63707 2.64083 2.64510 2.65031 Alpha virt. eigenvalues -- 2.65224 2.67766 2.67962 2.68983 2.69322 Alpha virt. eigenvalues -- 2.70556 2.72084 2.73415 2.74452 2.74621 Alpha virt. eigenvalues -- 2.76164 2.77326 2.78657 2.80103 2.81223 Alpha virt. eigenvalues -- 2.81855 2.82848 2.83473 2.85385 2.87090 Alpha virt. eigenvalues -- 2.88182 2.89737 2.90354 2.91916 2.93074 Alpha virt. eigenvalues -- 2.94954 2.95958 3.00650 3.02350 3.04507 Alpha virt. eigenvalues -- 3.04569 3.05451 3.06722 3.07555 3.11164 Alpha virt. eigenvalues -- 3.12580 3.16380 3.16772 3.18400 3.20066 Alpha virt. eigenvalues -- 3.21656 3.24177 3.25195 3.28151 3.32026 Alpha virt. eigenvalues -- 3.34823 3.35119 3.37328 3.38456 3.44470 Alpha virt. eigenvalues -- 3.45624 3.46543 3.47219 3.48182 3.49984 Alpha virt. eigenvalues -- 3.50977 3.55360 3.56873 3.75691 3.77530 Alpha virt. eigenvalues -- 3.81899 3.93772 4.01589 4.03606 4.03940 Alpha virt. eigenvalues -- 4.07717 4.09334 4.10982 4.12915 4.13749 Alpha virt. eigenvalues -- 4.16810 4.20041 4.22194 4.24680 4.29215 Alpha virt. eigenvalues -- 4.31724 4.35880 4.38141 4.41071 4.42272 Alpha virt. eigenvalues -- 4.43026 4.45448 4.50783 4.61597 4.62427 Alpha virt. eigenvalues -- 4.65856 4.73443 4.83581 4.89028 5.26255 Alpha virt. eigenvalues -- 5.69464 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.347211 -0.000065 0.000000 -0.000384 -0.000006 -0.000003 2 F -0.000065 9.102625 0.000000 0.000017 -0.000011 -0.000001 3 F 0.000000 0.000000 9.088061 0.000000 0.000000 0.000000 4 O -0.000384 0.000017 0.000000 8.230317 -0.002247 0.002842 5 N -0.000006 -0.000011 0.000000 -0.002247 6.675265 0.286018 6 N -0.000003 -0.000001 0.000000 0.002842 0.286018 6.794444 7 N 0.000000 0.000000 0.000000 -0.000048 -0.075148 -0.064661 8 N -0.081020 0.000000 0.000000 -0.013995 -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 0.000303 -0.110533 0.464717 11 C 0.000000 -0.000013 0.000000 0.000623 0.383302 -0.101791 12 C 0.001234 -0.006779 0.000000 -0.056246 0.252844 -0.050987 13 C 0.001286 0.001577 -0.000029 0.226699 -0.048470 -0.002279 14 C -0.055088 -0.007234 0.000000 -0.044903 0.003530 0.000009 15 C 0.000498 -0.000123 0.000000 -0.005890 -0.000079 0.000000 16 C 0.297327 0.000255 0.000000 -0.009670 0.000100 -0.000045 17 C 0.305694 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075314 0.000000 0.000000 0.000430 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004035 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000275 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 -0.000194 -0.059698 0.003452 -0.045705 -0.003369 -0.000053 27 C 0.000003 0.002797 -0.038768 -0.008102 0.000930 0.000021 28 C 0.000000 -0.000045 0.290461 0.000738 -0.000010 0.000001 29 C 0.000000 0.002826 -0.043776 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042482 0.003254 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278260 0.000108 0.002941 -0.000955 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005664 -0.049595 33 H 0.000000 -0.000065 0.000000 0.000023 -0.043906 0.003723 34 H 0.001030 0.000001 0.000000 0.278624 -0.000772 0.003284 35 H -0.002022 0.016485 0.000000 0.003529 0.000008 -0.000002 36 H -0.030215 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000048 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 0.000107 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000859 0.016729 -0.000027 0.000004 42 H 0.000000 -0.000019 -0.001087 0.000000 0.000000 0.000000 43 H 0.000000 0.000025 -0.000018 0.000000 0.000000 0.000000 44 H 0.000112 0.015259 0.000000 0.003295 -0.031691 0.003058 45 H -0.000637 0.000122 0.000000 -0.002198 -0.033379 0.005180 46 H 0.000128 -0.000005 0.000000 0.011823 -0.000001 0.000000 47 H 0.003051 -0.000002 0.000000 0.000164 0.000001 0.000000 48 H -0.000256 0.000044 0.000000 0.000036 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081020 0.000000 0.000000 0.000000 0.001234 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006779 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000048 -0.013995 0.000000 0.000303 0.000623 -0.056246 5 N -0.075148 -0.000020 0.000000 -0.110533 0.383302 0.252844 6 N -0.064661 -0.000041 0.000000 0.464717 -0.101791 -0.050987 7 N 6.745306 0.000000 0.000000 0.451486 0.507184 0.005816 8 N 0.000000 6.961483 0.000000 0.000000 -0.000003 -0.005119 9 N 0.000000 0.000000 6.725870 0.000000 0.000000 0.000000 10 C 0.451486 0.000000 0.000000 4.688119 -0.115758 0.008176 11 C 0.507184 -0.000003 0.000000 -0.115758 4.687433 -0.036926 12 C 0.005816 -0.005119 0.000000 0.008176 -0.036926 5.035937 13 C -0.000004 -0.003272 0.000000 0.000277 -0.003500 0.329682 14 C 0.000000 -0.056966 0.000000 0.000004 0.000102 -0.062351 15 C 0.000000 -0.005236 0.000000 0.000000 0.000000 0.004651 16 C 0.000000 0.405517 0.000000 0.000001 -0.000009 -0.007858 17 C 0.000000 -0.099113 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.399852 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 0.563673 -0.023053 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.023053 0.555975 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.571534 -0.028496 -0.026776 47 H 0.000000 0.000000 -0.000003 -0.028496 0.586248 -0.027885 48 H -0.000001 -0.000006 -0.000005 -0.026776 -0.027885 0.577825 Mulliken charges: 1 1 S 0.283268 2 F -0.303734 3 F -0.300799 4 O -0.589723 5 N -0.257042 6 N -0.293824 7 N -0.494949 8 N -0.514991 9 N -0.521513 10 C 0.209755 11 C 0.279947 12 C -0.074919 13 C 0.270947 14 C -0.118673 15 C -0.310618 16 C 0.087021 17 C -0.342702 18 C 0.266739 19 C 0.253494 20 C 0.102098 21 C -0.131850 22 C -0.090948 23 C 0.096182 24 C -0.087103 25 C -0.121104 26 C -0.002480 27 C -0.161757 28 C 0.355505 29 C -0.144319 30 C -0.136809 31 C 0.309975 32 H 0.126118 33 H 0.150535 34 H 0.336427 35 H 0.130222 36 H 0.166835 37 H 0.117522 38 H 0.130759 39 H 0.130817 40 H 0.127373 41 H 0.138682 42 H 0.128395 43 H 0.130390 44 H 0.147813 45 H 0.150399 46 H 0.129296 47 H 0.119478 48 H 0.123866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.283268 2 F -0.303734 3 F -0.300799 4 O -0.253297 5 N -0.257042 6 N -0.293824 7 N -0.494949 8 N -0.514991 9 N -0.521513 10 C 0.335872 11 C 0.430482 12 C 0.223293 13 C 0.270947 14 C 0.011550 15 C 0.062022 16 C 0.087021 17 C -0.175867 18 C 0.266739 19 C 0.253494 20 C 0.102098 21 C -0.014328 22 C 0.039812 23 C 0.096182 24 C 0.043714 25 C 0.006268 26 C -0.002480 27 C -0.023075 28 C 0.355505 29 C -0.015924 30 C -0.006419 31 C 0.309975 Electronic spatial extent (au): = 100097.4116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.3429 Y= 0.8493 Z= -3.1887 Tot= 10.8566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.5614 YY= -189.8856 ZZ= -231.4166 XY= -83.8164 XZ= -79.5842 YZ= -7.4668 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.3931 YY= 17.0690 ZZ= -24.4620 XY= -83.8164 XZ= -79.5842 YZ= -7.4668 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.2454 YYY= -4984.8400 ZZZ= -3873.0058 XYY= -877.3315 XXY= -1666.6746 XXZ= -1200.3649 XZZ= -907.8449 YZZ= -1559.6652 YYZ= -1191.4515 XYZ= -487.7853 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4103.9553 YYYY= -91665.4784 ZZZZ= -58624.6152 XXXY= -2101.3953 XXXZ= -2721.0373 YYYX= -10425.6946 YYYZ= -26787.7505 ZZZX= -11536.3000 ZZZY= -23869.3503 XXYY= -16034.3002 XXZZ= -10771.0524 YYZZ= -21646.4372 XXYZ= -8387.4852 YYXZ= -4376.8902 ZZXY= -4822.3901 N-N= 3.103109969453D+03 E-N=-1.040705365118D+04 KE= 1.781553633179D+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 0.001015790 -0.000543607 0.000555779 2 9 0.001074727 -0.000436892 -0.000169879 3 9 0.002417263 -0.000753518 -0.001305321 4 8 0.001828192 -0.000840705 0.003673164 5 7 0.001476396 0.001590789 -0.001393240 6 7 0.000283203 0.001182597 -0.001258009 7 7 0.002140596 -0.000090740 0.001142641 8 7 0.001776529 0.000113077 -0.000581560 9 7 0.000896892 -0.000478147 0.000761624 10 6 0.003001766 0.000206672 0.001851470 11 6 -0.004787314 -0.001832898 -0.000977803 12 6 -0.002657550 -0.000516059 0.000061103 13 6 -0.001501494 0.000329878 -0.000516363 14 6 -0.000262899 0.000216047 -0.000070697 15 6 0.000032600 -0.000191796 -0.000538901 16 6 -0.001441165 0.000570134 0.000064775 17 6 -0.000431379 -0.000146942 0.000487674 18 6 -0.000462981 0.000334841 -0.000174526 19 6 -0.001391456 0.000792976 -0.001293933 20 6 -0.000164905 -0.000079065 -0.000130920 21 6 -0.000927183 0.000476984 0.000948991 22 6 -0.000368758 -0.000045720 0.001465822 23 6 -0.000364583 0.000199679 -0.000268966 24 6 0.001528987 -0.000469673 -0.000835288 25 6 0.000611241 -0.000091094 -0.000411130 26 6 -0.000098569 0.000198533 0.000119110 27 6 0.000709263 0.000010122 -0.000318653 28 6 -0.003208181 0.000956288 0.001887583 29 6 0.000394682 0.000019863 -0.000599737 30 6 -0.000304781 0.000169152 -0.000076161 31 6 -0.000633867 0.000257644 0.000080599 32 1 -0.000066568 -0.000048568 0.000031710 33 1 -0.000029005 -0.000363478 0.000626155 34 1 -0.000927193 -0.000201482 -0.002456893 35 1 0.000628979 -0.000280086 0.000169333 36 1 -0.000072285 0.000234475 -0.000408287 37 1 0.000629761 -0.000422789 -0.000089057 38 1 -0.000318391 0.000193663 -0.000534799 39 1 -0.000457860 0.000168946 -0.000195148 40 1 0.000143089 -0.000268895 0.000418754 41 1 -0.000300276 -0.000026034 -0.000332283 42 1 -0.000340311 -0.000004005 0.000378764 43 1 0.000500730 -0.000259583 0.000008934 44 1 0.000566294 -0.000552279 0.000302494 45 1 -0.000325189 0.000134772 -0.000650058 46 1 -0.000467743 0.000135295 0.000026382 47 1 0.000799427 0.000701632 -0.000116789 48 1 -0.000144522 -0.000250005 0.000641542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004787314 RMS 0.001005456 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 0.003911783 RMS 0.000611072 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=-5.86814021D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04493903 RMS(Int)= 0.00050791 Iteration 2 RMS(Cart)= 0.00083642 RMS(Int)= 0.00000597 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00047 0.00000 -0.00160 -0.00160 3.31865 R2 3.26605 -0.00077 0.00000 -0.00248 -0.00248 3.26358 R3 2.58080 -0.00108 0.00000 -0.00208 -0.00208 2.57872 R4 2.54733 0.00284 0.00000 0.00511 0.00511 2.55244 R5 2.66511 0.00153 0.00000 0.00349 0.00349 2.66859 R6 1.84942 -0.00208 0.00000 -0.00402 -0.00402 1.84541 R7 2.57336 0.00120 0.00000 0.00198 0.00198 2.57534 R8 2.55869 -0.00232 0.00000 -0.00448 -0.00448 2.55420 R9 2.73958 0.00206 0.00000 0.00537 0.00537 2.74495 R10 2.50245 0.00037 0.00000 0.00065 0.00066 2.50310 R11 2.57662 0.00026 0.00000 0.00081 0.00081 2.57744 R12 2.49712 0.00391 0.00000 0.00648 0.00648 2.50360 R13 2.46442 0.00060 0.00000 0.00095 0.00096 2.46537 R14 2.61908 0.00042 0.00000 0.00095 0.00095 2.62004 R15 2.19877 0.00127 0.00000 0.00101 0.00101 2.19978 R16 2.04412 -0.00004 0.00000 -0.00012 -0.00012 2.04400 R17 2.04361 -0.00058 0.00000 -0.00162 -0.00162 2.04199 R18 2.95592 -0.00038 0.00000 -0.00143 -0.00143 2.95449 R19 2.06339 -0.00084 0.00000 -0.00242 -0.00242 2.06096 R20 2.06193 -0.00060 0.00000 -0.00173 -0.00173 2.06020 R21 2.98092 -0.00115 0.00000 -0.00453 -0.00453 2.97639 R22 2.89483 0.00036 0.00000 0.00124 0.00124 2.89607 R23 2.91667 -0.00033 0.00000 -0.00115 -0.00115 2.91552 R24 2.85541 -0.00038 0.00000 -0.00122 -0.00122 2.85419 R25 2.06690 -0.00070 0.00000 -0.00202 -0.00202 2.06488 R26 2.06497 -0.00045 0.00000 -0.00131 -0.00131 2.06366 R27 2.06854 -0.00106 0.00000 -0.00309 -0.00309 2.06545 R28 2.06644 -0.00068 0.00000 -0.00198 -0.00198 2.06446 R29 2.59478 0.00011 0.00000 0.00021 0.00021 2.59499 R30 2.04153 -0.00035 0.00000 -0.00097 -0.00097 2.04055 R31 2.78536 -0.00021 0.00000 -0.00060 -0.00060 2.78476 R32 2.70801 -0.00079 0.00000 -0.00194 -0.00194 2.70607 R33 2.65684 0.00069 0.00000 0.00153 0.00153 2.65837 R34 2.65540 0.00084 0.00000 0.00186 0.00186 2.65726 R35 2.62297 -0.00048 0.00000 -0.00099 -0.00099 2.62197 R36 2.05158 -0.00072 0.00000 -0.00204 -0.00204 2.04954 R37 2.65617 0.00071 0.00000 0.00159 0.00159 2.65776 R38 2.05053 -0.00048 0.00000 -0.00134 -0.00134 2.04919 R39 2.65401 0.00058 0.00000 0.00129 0.00129 2.65530 R40 2.62538 -0.00054 0.00000 -0.00115 -0.00115 2.62423 R41 2.05057 -0.00038 0.00000 -0.00108 -0.00108 2.04949 R42 2.04823 -0.00040 0.00000 -0.00113 -0.00113 2.04711 R43 2.64475 0.00017 0.00000 0.00039 0.00039 2.64514 R44 2.64429 -0.00029 0.00000 -0.00064 -0.00064 2.64365 R45 2.62626 -0.00025 0.00000 -0.00051 -0.00051 2.62575 R46 2.04491 -0.00034 0.00000 -0.00095 -0.00095 2.04396 R47 2.62576 -0.00017 0.00000 -0.00036 -0.00036 2.62539 R48 2.63520 -0.00033 0.00000 -0.00071 -0.00071 2.63449 R49 2.04930 -0.00040 0.00000 -0.00111 -0.00111 2.04818 R50 2.62310 -0.00003 0.00000 -0.00007 -0.00007 2.62303 R51 2.04993 -0.00052 0.00000 -0.00146 -0.00146 2.04847 A1 1.55686 0.00037 0.00000 0.00112 0.00112 1.55799 A2 1.86811 -0.00099 0.00000 -0.00614 -0.00614 1.86197 A3 1.90870 -0.00027 0.00000 -0.00184 -0.00184 1.90686 A4 2.10113 0.00142 0.00000 0.00604 0.00604 2.10717 A5 2.27278 -0.00114 0.00000 -0.00418 -0.00417 2.26861 A6 1.78377 0.00199 0.00000 0.00740 0.00740 1.79117 A7 1.78482 0.00094 0.00000 0.00544 0.00544 1.79026 A8 1.96765 -0.00086 0.00000 -0.00307 -0.00306 1.96460 A9 2.01550 -0.00217 0.00000 -0.00894 -0.00894 2.00656 A10 2.12060 0.00101 0.00000 0.00400 0.00400 2.12460 A11 2.14705 0.00116 0.00000 0.00495 0.00495 2.15200 A12 1.93197 -0.00049 0.00000 -0.00204 -0.00205 1.92992 A13 2.14624 -0.00016 0.00000 -0.00151 -0.00151 2.14474 A14 2.20494 0.00065 0.00000 0.00354 0.00354 2.20848 A15 1.97666 -0.00069 0.00000 -0.00292 -0.00292 1.97374 A16 1.90161 0.00003 0.00000 -0.00209 -0.00209 1.89952 A17 1.84991 0.00065 0.00000 0.00675 0.00676 1.85667 A18 1.92311 0.00025 0.00000 -0.00063 -0.00064 1.92246 A19 1.91395 -0.00001 0.00000 0.00073 0.00074 1.91469 A20 1.89585 -0.00020 0.00000 -0.00161 -0.00161 1.89424 A21 1.92172 0.00014 0.00000 -0.00062 -0.00065 1.92107 A22 1.92211 -0.00067 0.00000 -0.00622 -0.00624 1.91587 A23 1.86406 0.00062 0.00000 0.00867 0.00868 1.87274 A24 1.91004 -0.00009 0.00000 -0.00406 -0.00407 1.90597 A25 1.91563 -0.00040 0.00000 -0.00097 -0.00097 1.91466 A26 1.92995 0.00040 0.00000 0.00347 0.00347 1.93343 A27 1.94793 0.00028 0.00000 -0.00025 -0.00026 1.94766 A28 1.93787 -0.00124 0.00000 -0.01011 -0.01011 1.92776 A29 1.88237 0.00033 0.00000 0.00310 0.00310 1.88548 A30 1.91027 0.00064 0.00000 0.00187 0.00184 1.91211 A31 1.89765 -0.00026 0.00000 0.00230 0.00230 1.89994 A32 1.88612 0.00026 0.00000 0.00349 0.00349 1.88961 A33 1.92399 0.00011 0.00000 0.00106 0.00106 1.92505 A34 1.92724 -0.00028 0.00000 -0.00251 -0.00251 1.92472 A35 1.93097 0.00014 0.00000 0.00122 0.00122 1.93219 A36 1.89727 0.00002 0.00000 -0.00059 -0.00059 1.89668 A37 1.89421 0.00003 0.00000 0.00167 0.00166 1.89587 A38 1.88926 -0.00001 0.00000 -0.00084 -0.00084 1.88842 A39 1.97935 0.00023 0.00000 0.00108 0.00107 1.98042 A40 2.13042 0.00099 0.00000 0.00399 0.00396 2.13438 A41 2.17305 -0.00121 0.00000 -0.00477 -0.00479 2.16826 A42 1.93257 -0.00028 0.00000 -0.00143 -0.00143 1.93114 A43 2.10673 -0.00018 0.00000 -0.00127 -0.00127 2.10546 A44 2.24360 0.00047 0.00000 0.00276 0.00276 2.24636 A45 1.98827 0.00054 0.00000 0.00231 0.00231 1.99057 A46 2.08721 -0.00014 0.00000 -0.00061 -0.00061 2.08660 A47 2.20761 -0.00040 0.00000 -0.00166 -0.00166 2.20595 A48 2.11780 -0.00043 0.00000 -0.00175 -0.00175 2.11605 A49 2.09609 -0.00009 0.00000 -0.00040 -0.00040 2.09569 A50 2.06929 0.00052 0.00000 0.00216 0.00216 2.07145 A51 2.11159 -0.00029 0.00000 -0.00117 -0.00117 2.11042 A52 2.09601 0.00037 0.00000 0.00201 0.00201 2.09802 A53 2.07542 -0.00008 0.00000 -0.00081 -0.00081 2.07461 A54 2.09440 -0.00052 0.00000 -0.00216 -0.00216 2.09224 A55 2.10054 -0.00020 0.00000 -0.00175 -0.00175 2.09879 A56 2.08821 0.00071 0.00000 0.00391 0.00391 2.09212 A57 2.09713 -0.00041 0.00000 -0.00173 -0.00173 2.09540 A58 2.10074 -0.00066 0.00000 -0.00271 -0.00271 2.09803 A59 2.08532 0.00107 0.00000 0.00443 0.00443 2.08975 A60 2.09591 -0.00075 0.00000 -0.00325 -0.00325 2.09265 A61 2.08823 0.00074 0.00000 0.00388 0.00388 2.09211 A62 2.09905 0.00001 0.00000 -0.00063 -0.00063 2.09842 A63 2.10982 -0.00003 0.00000 -0.00001 -0.00001 2.10982 A64 2.08094 0.00032 0.00000 0.00194 0.00193 2.08288 A65 2.09240 -0.00030 0.00000 -0.00194 -0.00194 2.09046 A66 2.10196 0.00111 0.00000 0.00441 0.00441 2.10637 A67 2.14143 -0.00083 0.00000 -0.00334 -0.00334 2.13809 A68 2.03966 -0.00028 0.00000 -0.00105 -0.00105 2.03862 A69 2.09578 -0.00021 0.00000 -0.00086 -0.00086 2.09492 A70 2.08856 0.00024 0.00000 0.00130 0.00130 2.08986 A71 2.09883 -0.00003 0.00000 -0.00042 -0.00042 2.09841 A72 2.07182 -0.00053 0.00000 -0.00214 -0.00215 2.06968 A73 2.07506 0.00005 0.00000 0.00016 0.00016 2.07522 A74 2.13630 0.00048 0.00000 0.00198 0.00199 2.13829 A75 2.06308 -0.00029 0.00000 -0.00131 -0.00131 2.06176 A76 2.09698 0.00047 0.00000 0.00268 0.00268 2.09966 A77 2.12313 -0.00018 0.00000 -0.00137 -0.00137 2.12176 A78 2.08072 -0.00006 0.00000 -0.00027 -0.00027 2.08045 A79 2.12286 -0.00020 0.00000 -0.00128 -0.00128 2.12158 A80 2.07960 0.00026 0.00000 0.00156 0.00156 2.08116 A81 2.08367 -0.00077 0.00000 -0.00309 -0.00309 2.08058 A82 2.04869 0.00040 0.00000 0.00158 0.00158 2.05026 A83 2.15083 0.00037 0.00000 0.00151 0.00151 2.15233 A84 3.13962 0.00008 0.00000 0.00478 0.00478 3.14440 A85 3.14442 -0.00011 0.00000 -0.00615 -0.00615 3.13827 D1 -0.00067 -0.00001 0.00000 -0.00191 -0.00191 -0.00258 D2 3.11304 0.00011 0.00000 0.00940 0.00944 3.12248 D3 0.00675 0.00001 0.00000 0.00108 0.00108 0.00783 D4 -3.11108 -0.00005 0.00000 -0.00147 -0.00146 -3.11255 D5 1.16727 0.00076 0.00000 0.05147 0.05147 1.21874 D6 -0.94057 0.00121 0.00000 0.06093 0.06092 -0.87965 D7 -3.03695 0.00073 0.00000 0.05506 0.05507 -2.98188 D8 0.00300 0.00001 0.00000 0.00012 0.00012 0.00312 D9 3.11201 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-0.00957 -3.12812 D28 0.01114 0.00000 0.00000 -0.00135 -0.00134 0.00980 D29 3.13872 0.00003 0.00000 0.00094 0.00094 3.13966 D30 0.87197 0.00081 0.00000 0.05522 0.05522 0.92719 D31 2.98704 0.00001 0.00000 0.04452 0.04451 3.03155 D32 -1.17523 0.00020 0.00000 0.04560 0.04560 -1.12963 D33 3.00687 0.00054 0.00000 0.04998 0.04998 3.05685 D34 -1.16125 -0.00026 0.00000 0.03927 0.03927 -1.12197 D35 0.95967 -0.00007 0.00000 0.04036 0.04036 1.00003 D36 -1.19035 0.00044 0.00000 0.04806 0.04806 -1.14229 D37 0.92472 -0.00036 0.00000 0.03736 0.03736 0.96207 D38 3.04564 -0.00017 0.00000 0.03844 0.03844 3.08408 D39 -1.04384 -0.00035 0.00000 -0.00860 -0.00860 -1.05244 D40 1.09267 -0.00021 0.00000 -0.01359 -0.01357 1.07910 D41 -3.12714 -0.00040 0.00000 -0.01325 -0.01324 -3.14039 D42 3.12451 -0.00005 0.00000 -0.00129 -0.00130 3.12321 D43 -1.02217 0.00009 0.00000 -0.00628 -0.00628 -1.02844 D44 1.04121 -0.00010 0.00000 -0.00594 -0.00595 1.03526 D45 1.01225 0.00025 0.00000 0.00036 0.00035 1.01260 D46 -3.13442 0.00039 0.00000 -0.00463 -0.00463 -3.13905 D47 -1.07105 0.00020 0.00000 -0.00429 -0.00430 -1.07535 D48 -0.02489 -0.00006 0.00000 0.02456 0.02458 -0.00031 D49 3.13503 -0.00008 0.00000 0.02288 0.02289 -3.12526 D50 2.05802 0.00026 0.00000 0.02833 0.02833 2.08636 D51 -1.06524 0.00023 0.00000 0.02665 0.02665 -1.03859 D52 -2.11622 0.00014 0.00000 0.02486 0.02485 -2.09137 D53 1.04369 0.00012 0.00000 0.02318 0.02317 1.06687 D54 1.00616 -0.00034 0.00000 0.00025 0.00025 1.00641 D55 3.10286 -0.00043 0.00000 -0.00141 -0.00142 3.10144 D56 -1.08912 -0.00054 0.00000 -0.00330 -0.00331 -1.09243 D57 -1.14610 0.00060 0.00000 0.01199 0.01200 -1.13410 D58 0.95060 0.00050 0.00000 0.01032 0.01033 0.96093 D59 3.04180 0.00040 0.00000 0.00843 0.00844 3.05024 D60 3.08040 0.00007 0.00000 0.00540 0.00540 3.08580 D61 -1.10609 -0.00003 0.00000 0.00373 0.00373 -1.10236 D62 0.98512 -0.00013 0.00000 0.00184 0.00184 0.98696 D63 2.36600 0.00005 0.00000 0.01981 0.01981 2.38580 D64 -0.80664 0.00021 0.00000 0.03252 0.03251 -0.77413 D65 -1.75899 0.00000 0.00000 0.01391 0.01391 -1.74508 D66 1.35155 0.00016 0.00000 0.02662 0.02662 1.37817 D67 0.30489 0.00020 0.00000 0.01973 0.01974 0.32463 D68 -2.86775 0.00036 0.00000 0.03244 0.03244 -2.83531 D69 -0.01140 -0.00001 0.00000 -0.00014 -0.00014 -0.01154 D70 -3.13784 -0.00004 0.00000 -0.00262 -0.00262 -3.14046 D71 3.10407 0.00004 0.00000 0.00258 0.00258 3.10666 D72 -0.02236 0.00000 0.00000 0.00010 0.00010 -0.02226 D73 2.88869 -0.00006 0.00000 -0.00393 -0.00392 2.88477 D74 -0.25710 -0.00002 0.00000 -0.00224 -0.00224 -0.25934 D75 -0.26883 -0.00002 0.00000 -0.00129 -0.00129 -0.27013 D76 2.86856 0.00001 0.00000 0.00040 0.00039 2.86895 D77 3.12638 0.00004 0.00000 0.00227 0.00227 3.12865 D78 -0.03512 0.00008 0.00000 0.00415 0.00415 -0.03097 D79 -0.01107 0.00001 0.00000 0.00061 0.00061 -0.01046 D80 3.11061 0.00005 0.00000 0.00249 0.00249 3.11311 D81 -3.12909 -0.00005 0.00000 -0.00254 -0.00254 -3.13163 D82 0.00616 -0.00009 0.00000 -0.00455 -0.00455 0.00160 D83 0.00842 -0.00002 0.00000 -0.00091 -0.00091 0.00751 D84 -3.13952 -0.00007 0.00000 -0.00292 -0.00292 3.14074 D85 0.00567 0.00001 0.00000 0.00036 0.00036 0.00603 D86 3.13801 0.00002 0.00000 0.00079 0.00079 3.13881 D87 -3.11624 -0.00004 0.00000 -0.00153 -0.00153 -3.11777 D88 0.01610 -0.00003 0.00000 -0.00110 -0.00110 0.01500 D89 3.14157 -0.00002 0.00000 -0.00105 -0.00105 3.14052 D90 0.00254 -0.00002 0.00000 -0.00105 -0.00105 0.00149 D91 0.00916 -0.00003 0.00000 -0.00145 -0.00145 0.00771 D92 -3.12987 -0.00003 0.00000 -0.00145 -0.00145 -3.13132 D93 3.13901 0.00002 0.00000 0.00076 0.00076 3.13977 D94 -0.00067 0.00005 0.00000 0.00238 0.00238 0.00172 D95 -0.00515 0.00002 0.00000 0.00076 0.00076 -0.00439 D96 3.13836 0.00005 0.00000 0.00238 0.00238 3.14074 D97 -0.00041 0.00001 0.00000 0.00023 0.00023 -0.00018 D98 -3.13561 0.00005 0.00000 0.00224 0.00223 -3.13338 D99 3.13926 -0.00003 0.00000 -0.00140 -0.00140 3.13786 D100 0.00405 0.00001 0.00000 0.00061 0.00061 0.00466 D101 -3.12606 -0.00002 0.00000 -0.00159 -0.00160 -3.12765 D102 0.00933 0.00010 0.00000 0.00380 0.00380 0.01313 D103 -0.00175 -0.00001 0.00000 -0.00004 -0.00004 -0.00179 D104 3.13364 0.00011 0.00000 0.00536 0.00536 3.13900 D105 -0.01417 0.00008 0.00000 0.00369 0.00369 -0.01049 D106 3.12518 0.00004 0.00000 0.00151 0.00151 3.12669 D107 -3.13805 0.00005 0.00000 0.00201 0.00201 -3.13604 D108 0.00130 0.00000 0.00000 -0.00017 -0.00017 0.00113 D109 -3.14020 -0.00002 0.00000 -0.00088 -0.00088 -3.14108 D110 0.00108 0.00001 0.00000 0.00012 0.00012 0.00120 D111 0.00763 -0.00014 0.00000 -0.00631 -0.00631 0.00133 D112 -3.13427 -0.00011 0.00000 -0.00531 -0.00531 -3.13958 D113 3.14145 0.00003 0.00000 0.00100 0.00100 -3.14074 D114 -0.00156 0.00003 0.00000 0.00141 0.00142 -0.00015 D115 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D116 3.14035 0.00001 0.00000 0.00041 0.00041 3.14076 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00076 -0.00076 3.14139 D119 -3.14081 -0.00001 0.00000 -0.00062 -0.00062 -3.14143 D120 0.00199 -0.00003 0.00000 -0.00118 -0.00118 0.00081 D121 3.13930 -0.00004 0.00000 -0.00185 -0.00186 3.13744 D122 -0.00010 0.00001 0.00000 0.00029 0.00029 0.00019 D123 -0.00347 -0.00003 0.00000 -0.00131 -0.00132 -0.00478 D124 3.14032 0.00002 0.00000 0.00083 0.00083 3.14115 Item Value Threshold Converged? Maximum Force 0.003912 0.000002 NO RMS Force 0.000611 0.000001 NO Maximum Displacement 0.175121 0.000006 NO RMS Displacement 0.045010 0.000004 NO Predicted change in Energy=-3.045206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.001121 7.917718 6.674592 2 9 0 -1.981494 10.868353 2.817022 3 9 0 2.349121 9.355929 -0.109862 4 8 0 1.075851 8.386989 4.441681 5 7 0 1.125519 11.184741 5.104835 6 7 0 2.135026 10.894337 5.973061 7 7 0 2.732574 12.602941 4.607931 8 7 0 -0.495266 7.372474 6.489008 9 7 0 3.798416 4.287279 12.022672 10 6 0 3.068990 11.770542 5.634682 11 6 0 1.507111 12.203025 4.302101 12 6 0 -0.105476 10.413685 5.113092 13 6 0 -0.060286 9.176382 4.158415 14 6 0 -1.367133 8.320153 4.357823 15 6 0 -1.391873 7.095142 3.420245 16 6 0 -1.483832 7.861472 5.792123 17 6 0 -2.204266 7.231286 8.044408 18 6 0 -0.875897 7.013454 7.772949 19 6 0 3.005287 4.749851 11.307102 20 6 0 0.122098 6.440579 8.693499 21 6 0 -0.128014 6.347572 10.074705 22 6 0 0.810236 5.793015 10.933355 23 6 0 2.033627 5.321698 10.424230 24 6 0 2.298756 5.417305 9.047665 25 6 0 1.351027 5.971012 8.196982 26 6 0 0.063709 9.648864 2.705814 27 6 0 1.166377 9.280217 1.926381 28 6 0 1.273240 9.729974 0.616049 29 6 0 0.317473 10.548410 0.027133 30 6 0 -0.785875 10.925540 0.791292 31 6 0 -0.889815 10.473741 2.099631 32 1 0 4.020142 11.814815 6.147797 33 1 0 0.869156 12.614738 3.533242 34 1 0 0.918790 7.971503 5.311364 35 1 0 -2.226114 8.956176 4.130678 36 1 0 -2.753445 7.012859 8.948118 37 1 0 -1.056580 6.726229 10.487833 38 1 0 0.607242 5.729056 11.996647 39 1 0 3.241761 5.055270 8.652816 40 1 0 1.554422 6.036740 7.134998 41 1 0 1.933659 8.645418 2.348529 42 1 0 0.437354 10.878999 -0.998086 43 1 0 -1.564511 11.562607 0.387635 44 1 0 -0.933268 11.069043 4.839773 45 1 0 -0.252356 10.080022 6.140542 46 1 0 -0.511518 6.471328 3.588713 47 1 0 -2.286510 6.494953 3.604689 48 1 0 -1.401678 7.409572 2.374054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.962533 0.000000 3 F 8.759130 5.441351 0.000000 4 O 4.672024 4.259583 4.824584 0.000000 5 N 5.492425 3.871397 5.659931 2.875702 0.000000 6 N 5.977660 5.187195 6.278096 3.123103 1.362812 7 N 7.687501 5.332784 5.740008 4.532838 2.200189 8 N 2.571195 5.283325 7.454510 2.772940 4.367638 9 N 9.381671 12.706765 13.228381 9.038330 10.127973 10 C 7.264428 5.853250 6.272827 4.104179 2.097852 11 C 6.657081 4.019598 5.317928 3.842863 1.351627 12 C 4.129515 2.999684 5.867124 2.440046 1.452565 13 C 4.069876 2.890180 4.904658 1.412158 2.517012 14 C 2.863440 3.040532 5.902846 2.445337 3.870040 15 C 3.722511 3.866349 5.618527 2.966793 5.089197 16 C 1.756155 4.259135 7.194329 2.941401 4.280794 17 C 1.727010 6.372084 9.578078 5.007441 5.946290 18 C 2.557471 6.375249 8.833269 4.097958 5.340799 19 C 8.220248 11.592476 12.328567 8.005341 9.132878 20 C 4.001552 7.652664 9.537194 4.772432 6.032615 21 C 4.720262 8.749104 10.904670 6.110603 7.047635 22 C 6.097366 9.971343 11.705348 6.995790 7.946179 23 C 6.793217 10.235047 11.284577 6.790010 7.968432 24 C 6.322361 9.319623 9.968731 5.615123 7.084188 25 C 5.004851 8.002101 9.025382 4.473807 6.065905 26 C 5.304832 2.383774 3.638262 2.372761 3.040010 27 C 6.462967 3.636552 2.356036 2.670728 3.705597 28 C 7.632849 4.090659 1.350694 4.059315 4.720950 29 C 7.881771 3.629200 2.359740 4.973441 5.180821 30 C 6.969041 2.352947 3.619939 4.820333 4.725174 31 C 5.649879 1.364599 4.077018 3.701834 3.687593 32 H 8.047547 6.928888 6.927968 4.830080 3.140638 33 H 6.849023 3.418923 5.107088 4.329186 2.140214 34 H 4.150541 4.798451 5.775134 0.976547 3.226498 35 H 2.854913 2.332799 6.250980 3.365066 4.141126 36 H 2.459479 7.283618 10.657072 6.071221 6.871812 37 H 4.443162 8.766641 11.437887 6.622789 7.322333 38 H 6.792260 10.834179 12.757582 8.022574 8.805122 39 H 7.147067 9.753503 9.801889 5.790093 7.391690 40 H 4.950053 7.381877 8.008531 3.606474 5.550445 41 H 6.602759 4.526516 2.592513 2.276819 3.833859 42 H 8.914161 4.517299 2.600679 6.017379 6.149202 43 H 7.407758 2.560817 4.520337 5.787171 5.443438 44 H 4.192067 2.287045 6.181240 3.374678 2.079001 45 H 3.537863 3.828468 6.808785 2.741646 2.047348 46 H 4.220523 4.700018 5.493964 2.630029 5.214861 47 H 3.458212 4.454221 6.593342 3.947890 5.990534 48 H 4.616390 3.534909 4.901698 3.371732 5.300547 6 7 8 9 10 6 N 0.000000 7 N 2.267150 0.000000 8 N 4.425851 6.427689 0.000000 9 N 9.111415 11.192168 7.653468 0.000000 10 C 1.324585 1.363921 5.725103 9.865988 0.000000 11 C 2.213379 1.324849 5.668006 11.292313 2.098161 12 C 2.447533 3.619746 3.360661 10.025742 3.491468 13 C 3.326215 4.443359 2.979087 10.031922 4.324512 14 C 4.636868 5.934007 2.490020 10.084487 5.763224 15 C 5.778388 6.982658 3.209069 10.431920 6.830988 16 C 4.725161 6.454605 1.304619 8.916095 6.002817 17 C 6.044657 8.064518 2.315143 7.779842 7.363346 18 C 5.231301 7.367548 1.386463 6.880507 6.539435 19 C 8.183157 10.325903 6.507384 1.164073 9.026102 20 C 5.593624 7.840992 2.471709 5.406978 6.815354 21 C 6.528239 8.786252 3.747336 4.843163 7.703457 22 C 7.237615 9.491125 4.894001 3.518958 8.301129 23 C 7.132846 9.345285 5.107539 2.596058 8.099342 24 C 6.283143 8.457707 4.263329 3.518040 7.252954 25 C 5.458902 7.666319 2.879248 4.843612 6.568967 26 C 4.064044 4.412195 4.450501 11.379739 4.702286 27 C 4.463102 4.547986 5.217097 11.566856 4.855219 28 C 5.549414 5.130177 6.570926 12.888386 5.707479 29 C 6.227136 5.571133 7.245891 13.971818 6.364672 30 C 5.948392 5.455263 6.721064 13.828454 6.247595 31 C 4.932547 4.893543 5.388892 12.598355 5.463553 32 H 2.105107 2.156423 6.343480 9.551289 1.081636 33 H 3.242672 2.151145 6.170862 12.247349 3.157211 34 H 3.234197 5.023430 1.935261 8.179695 4.377282 35 H 5.115700 6.173755 3.326510 10.971651 6.182298 36 H 6.914767 8.954477 3.357964 7.733599 8.216762 37 H 6.924063 9.136010 4.089414 5.645812 8.125177 38 H 8.080708 10.313120 5.852387 3.501855 9.112319 39 H 6.519253 8.578328 4.900701 3.500800 7.364365 40 H 5.028265 7.133660 2.530357 5.655571 6.117300 41 H 4.270295 4.626570 4.966249 10.773103 4.674845 42 H 7.174901 6.298209 8.319980 14.976236 7.191242 43 H 6.732766 6.112130 7.478452 14.733142 7.003147 44 H 3.275560 3.980577 4.071419 10.953319 4.140296 45 H 2.527994 4.198074 2.740666 9.195873 3.760997 46 H 5.679112 7.011391 3.037109 9.719941 6.714737 47 H 6.671863 7.969016 3.506835 10.618973 7.786790 48 H 6.132268 7.003808 4.213763 11.396733 7.045327 11 12 13 14 15 11 C 0.000000 12 C 2.541629 0.000000 13 C 3.411443 1.563448 0.000000 14 C 4.831261 2.558337 1.575037 0.000000 15 C 5.939044 3.941228 2.578678 1.542827 0.000000 16 C 5.478594 2.979050 2.534655 1.510372 2.494298 17 C 7.245507 4.808867 4.845719 3.934124 4.696957 18 C 6.682601 4.385197 4.290494 3.689425 4.383940 19 C 10.337522 8.951067 8.949617 8.953077 9.329411 20 C 7.376206 5.353193 5.299516 4.954664 5.525194 21 C 8.383490 6.414934 6.558144 6.173268 6.814547 22 C 9.249183 7.487628 7.622650 7.373262 7.936727 23 C 9.225526 7.662393 7.648758 7.573454 7.995934 24 C 8.318237 6.798897 6.603068 6.622680 6.935686 25 C 7.350676 5.600814 5.345674 5.257947 5.621778 26 C 3.339952 2.531514 1.532534 2.557717 3.025000 27 C 3.781925 3.613514 2.549011 3.640372 3.681144 28 C 4.444959 4.753075 3.825326 4.791664 4.680671 29 C 4.735857 5.105293 4.369514 5.153436 5.134212 30 C 4.383553 4.404872 3.863101 4.454890 4.685144 31 C 3.685994 3.114441 2.570962 3.156771 3.662105 32 H 3.142073 4.478225 5.250606 6.666289 7.681456 33 H 1.080573 2.879317 3.616213 4.911659 5.965816 34 H 4.389819 2.655689 1.933809 2.501248 3.111832 35 H 4.950594 2.754374 2.177170 1.092688 2.159657 36 H 8.165515 5.769297 5.905523 4.970079 5.693683 37 H 8.650496 6.587091 6.859838 6.341455 7.085147 38 H 10.095943 8.356855 8.588802 8.304430 8.911639 39 H 8.545650 7.241978 6.934460 7.095656 7.280896 40 H 6.786060 5.099118 4.617866 4.632727 4.858010 41 H 4.081048 3.863631 2.744709 3.877923 3.822446 42 H 5.566813 6.152859 5.453077 6.204001 6.097974 43 H 5.016776 5.077278 4.709091 5.129801 5.402293 44 H 2.744167 1.090614 2.192832 2.824344 4.244676 45 H 3.314020 1.090210 2.186844 2.741889 4.196191 46 H 6.118507 4.246266 2.800980 2.177558 1.092039 47 H 6.889124 4.731665 3.528845 2.178031 1.092988 48 H 5.929217 4.266985 2.846910 2.183046 1.092464 16 17 18 19 20 16 C 0.000000 17 C 2.447233 0.000000 18 C 2.238837 1.373210 0.000000 19 C 7.762047 6.628886 5.716444 0.000000 20 C 3.607760 2.541359 1.473632 4.242907 0.000000 21 C 4.740322 3.035437 2.510142 3.726807 1.406747 22 C 5.997794 4.416091 3.784268 2.458887 2.431014 23 C 6.346605 5.222051 4.284468 1.431990 2.810920 24 C 5.557021 4.957243 3.775052 2.459621 2.431125 25 C 4.170565 3.775140 2.495131 3.728358 1.406161 26 C 3.887796 6.284026 5.788272 10.326439 6.793296 27 C 4.896979 7.279396 6.594805 10.578456 7.412688 28 C 6.155038 8.574207 7.951069 11.920580 8.797184 29 C 6.610556 9.035440 8.597541 12.964772 9.592619 30 C 5.906265 8.262387 8.003503 12.770838 9.131493 31 C 4.561940 6.897946 6.645322 11.520080 7.795476 32 H 6.785953 7.959217 7.047368 8.806933 7.110398 33 H 5.764776 7.666688 7.238419 11.262877 8.081249 34 H 2.452719 4.215558 3.193456 7.119086 3.797010 35 H 2.123619 4.277033 4.343201 9.826586 5.715038 36 H 3.506047 1.079815 2.214997 6.621858 2.942972 37 H 4.849846 2.746377 2.736008 4.590865 2.165759 38 H 6.885920 5.077544 4.657145 2.680474 3.413563 39 H 6.195932 5.896136 4.643680 2.682243 3.413654 40 H 3.789980 4.047432 2.695812 4.600819 2.154893 41 H 4.914485 7.180894 6.323072 9.827505 6.957134 42 H 7.674852 10.102013 9.674612 13.984933 10.664228 43 H 6.550832 8.820193 8.701255 13.657651 9.902888 44 H 3.390960 5.158828 5.005459 9.862593 6.114547 45 H 2.561229 3.943343 3.529503 8.106559 4.461317 46 H 2.780811 4.826608 4.234914 8.654763 5.144050 47 H 2.701209 4.501117 4.430921 9.506611 5.630305 48 H 3.448791 5.729646 5.438880 10.309937 6.572383 21 22 23 24 25 21 C 0.000000 22 C 1.387489 0.000000 23 C 2.418114 1.406425 0.000000 24 C 2.794535 2.431600 1.405122 0.000000 25 C 2.419753 2.794973 2.418302 1.388684 0.000000 26 C 8.076871 9.116869 9.065257 7.944847 6.733254 27 C 8.756200 9.665040 9.414639 8.180285 7.092628 28 C 10.142502 11.052639 10.780144 9.525909 8.462056 29 C 10.899505 11.908076 11.762795 10.565213 9.421637 30 C 10.371708 11.478320 11.495483 10.393426 9.162857 31 C 9.011516 10.140712 10.217094 9.165681 7.904026 32 H 7.906867 8.334695 8.024630 7.231911 6.743395 33 H 9.113861 10.064842 10.100997 9.179088 8.131529 34 H 5.140270 6.030288 5.865640 4.731615 3.537737 35 H 6.821899 8.093295 8.423991 7.561404 6.184009 36 H 2.933376 4.257818 5.287248 5.299099 4.300738 37 H 1.084569 2.134100 3.395016 3.878872 3.408067 38 H 2.148725 1.084383 2.161714 3.413928 3.879331 39 H 3.879072 3.414299 2.160666 1.084542 2.149708 40 H 3.401336 3.878238 3.399996 2.143835 1.083282 41 H 8.320120 9.115784 8.733502 7.445296 6.457268 42 H 11.977486 12.975575 12.802382 11.584991 10.462906 43 H 11.095019 12.253155 12.354302 11.299809 10.037539 44 H 7.095438 8.246698 8.545209 7.752063 6.517575 45 H 5.424415 6.517560 6.798334 6.058091 4.866595 46 H 6.498499 7.493391 7.384017 6.229667 4.995551 47 H 6.822165 7.986983 8.157589 7.198054 5.881781 48 H 7.877188 8.987071 8.998104 7.886661 6.599494 26 27 28 29 30 26 C 0.000000 27 C 1.399747 0.000000 28 C 2.415919 1.389486 0.000000 29 C 2.837061 2.436410 1.389299 0.000000 30 C 2.452976 2.794065 2.387476 1.394110 0.000000 31 C 1.398960 2.383787 2.726356 2.399660 1.388048 32 H 5.673795 5.691091 6.518610 7.264714 7.251259 33 H 3.182734 3.713405 4.122520 4.106929 3.620886 34 H 3.214590 3.637601 5.026315 5.909749 5.662443 35 H 2.784482 4.058684 5.019647 5.083711 4.135720 36 H 7.338340 8.355280 9.644703 10.075447 9.258197 37 H 8.387887 9.206674 10.578406 11.221556 10.570260 38 H 10.098509 10.692690 12.081759 12.906564 12.429971 39 H 8.158919 8.209892 9.503556 10.636187 10.605918 40 H 5.906550 6.148204 7.497716 8.509228 8.343858 41 H 2.152038 1.081620 2.148000 3.409152 3.875540 42 H 3.920678 3.411756 2.150440 1.083851 2.168024 43 H 3.418694 3.877472 3.385786 2.168046 1.084005 44 H 2.750391 4.012015 4.949913 4.999692 4.053704 45 H 3.476083 4.517925 5.741952 6.157748 5.441877 46 H 3.347705 3.669950 4.758242 5.476740 5.266957 47 H 4.034682 4.743084 5.662964 6.000846 5.458682 48 H 2.696637 3.208524 3.953484 4.279699 3.904662 31 32 33 34 35 31 C 0.000000 32 H 6.503369 0.000000 33 H 3.119790 4.171868 0.000000 34 H 4.455050 5.008897 4.972305 0.000000 35 H 2.865981 7.159351 4.829358 3.500574 0.000000 36 H 7.896366 8.762538 8.592158 5.256452 5.221331 37 H 9.188774 8.396590 9.313932 5.678787 6.837682 38 H 11.077189 9.104581 10.913772 7.058232 8.961901 39 H 9.453781 7.250686 9.433178 5.006587 8.097189 40 H 7.142562 6.359284 7.530757 2.733675 5.642827 41 H 3.372939 5.369630 4.276940 3.203516 4.536114 42 H 3.394328 8.048339 4.871568 6.963797 6.090609 43 H 2.138171 8.026919 4.113947 6.580723 4.608857 44 H 2.804398 5.177197 2.710153 3.639680 2.576524 45 H 4.109785 4.611269 3.805337 2.550485 3.032871 46 H 4.287165 7.459069 6.296890 2.695149 3.067252 47 H 4.477355 8.633782 6.885863 3.920062 2.517525 48 H 3.118725 7.939990 5.796047 3.785251 2.481412 36 37 38 39 40 36 H 0.000000 37 H 2.309162 0.000000 38 H 4.715495 2.457474 0.000000 39 H 6.313625 4.963379 4.309975 0.000000 40 H 4.774718 4.305140 4.962605 2.472685 0.000000 41 H 8.257650 8.881052 10.166156 7.371861 5.464367 42 H 11.138007 12.304619 13.979050 11.615525 9.531126 43 H 9.767069 11.209930 13.172546 11.565419 9.262281 44 H 6.053444 7.125715 9.061428 8.254431 6.064712 45 H 4.852362 5.549201 7.346003 6.615777 4.538889 46 H 5.834613 6.925310 8.514454 6.460454 4.127119 47 H 5.388737 6.995990 8.909845 7.623520 5.236965 48 H 6.723315 8.149813 9.972671 8.156416 5.769730 41 42 43 44 45 41 H 0.000000 42 H 4.292742 0.000000 43 H 4.959061 2.528836 0.000000 44 H 4.505500 5.999610 4.523671 0.000000 45 H 4.606096 7.216237 6.084057 1.770256 0.000000 46 H 3.499088 6.431690 6.105474 4.783514 4.427377 47 H 4.900232 6.915550 6.045812 4.927373 4.839530 48 H 3.557027 5.175934 4.606525 4.437444 4.758012 46 47 48 46 H 0.000000 47 H 1.775222 0.000000 48 H 1.774284 1.770288 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): 0.2278898 0.0720036 0.0650284 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.6336236433 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.034226 -0.012293 0.017380 Rot= 1.000000 0.000532 0.000374 -0.000675 Ang= 0.11 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1365 730. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2926 1740. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44026717 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000818050 -0.000317821 -0.000402465 2 9 -0.000269960 -0.000368331 -0.000319157 3 9 0.000739341 -0.000270012 -0.000450879 4 8 0.001834525 0.001786611 -0.002112636 5 7 0.002425544 0.000472053 0.000937118 6 7 -0.000554059 -0.001093311 0.000973534 7 7 0.000755283 0.001252313 -0.000445754 8 7 -0.000636192 -0.000965931 0.000772198 9 7 -0.000088367 -0.000163126 0.000144724 10 6 -0.002030510 -0.000011991 -0.001462273 11 6 -0.000091099 -0.000426271 0.000477819 12 6 -0.000389202 0.000008500 -0.000172409 13 6 -0.000251155 0.000230198 0.000153965 14 6 0.000352537 -0.000187304 -0.000403931 15 6 -0.000287190 -0.000036996 -0.000109902 16 6 -0.002336919 0.000961869 0.000184143 17 6 0.000344971 0.000013577 -0.000179987 18 6 0.000188480 -0.000196402 0.000600238 19 6 0.000334744 0.000246125 -0.000197088 20 6 0.000162691 -0.000095368 -0.000004432 21 6 -0.000120026 0.000118940 -0.000188904 22 6 0.000306100 -0.000169523 0.000090578 23 6 -0.000413814 0.000007298 0.000067754 24 6 0.000283776 -0.000177636 0.000153380 25 6 -0.000347866 0.000155461 0.000069567 26 6 0.000171736 -0.000454296 0.000234404 27 6 -0.000046189 -0.000206776 0.000071145 28 6 -0.001125780 0.000430442 0.000769275 29 6 0.000443931 -0.000175268 -0.000238741 30 6 -0.000178198 0.000008247 0.000158757 31 6 -0.000286543 0.000050413 0.000037537 32 1 -0.000178574 -0.000057941 -0.000072361 33 1 0.000233631 0.000168816 0.000034181 34 1 -0.000369196 -0.000750144 0.001061478 35 1 -0.000084983 0.000085849 -0.000075311 36 1 -0.000018047 0.000017035 -0.000078708 37 1 0.000002539 -0.000006468 -0.000033257 38 1 0.000022468 -0.000009976 -0.000050034 39 1 -0.000064266 0.000018955 0.000043787 40 1 0.000056763 -0.000092247 0.000025536 41 1 0.000081765 -0.000084945 0.000111953 42 1 -0.000083156 0.000028143 0.000033552 43 1 0.000020711 0.000014017 -0.000060225 44 1 0.000451810 0.000166320 0.000066526 45 1 0.000318932 0.000080044 -0.000236167 46 1 -0.000036515 0.000005635 -0.000019976 47 1 -0.000064574 -0.000070561 -0.000011398 48 1 0.000002048 0.000061780 0.000052844 ------------------------------------------------------------------- Cartesian Forces: Max 0.002425544 RMS 0.000574016 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 0.002240539 RMS 0.000478010 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= -1.64D-04 DEPred=-3.05D-04 R= 5.38D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-01 DXNew= 5.0454D-01 5.8549D-01 Trust test= 5.38D-01 RLast= 1.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00223 0.00230 0.00230 0.00392 0.00656 Eigenvalues --- 0.01000 0.01108 0.01161 0.01279 0.01411 Eigenvalues --- 0.01600 0.01605 0.01652 0.01673 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02183 0.02193 Eigenvalues --- 0.02195 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02490 0.04101 0.04275 Eigenvalues --- 0.04633 0.05018 0.05365 0.05512 0.05558 Eigenvalues --- 0.05805 0.06537 0.07187 0.09621 0.12841 Eigenvalues --- 0.15574 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16404 Eigenvalues --- 0.17281 0.17701 0.18465 0.21987 0.22083 Eigenvalues --- 0.22378 0.22852 0.23367 0.23545 0.23657 Eigenvalues --- 0.23807 0.24460 0.24524 0.24676 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25280 0.26449 0.28201 0.28754 Eigenvalues --- 0.29260 0.30312 0.31887 0.32955 0.34307 Eigenvalues --- 0.34358 0.34432 0.34489 0.34594 0.34694 Eigenvalues --- 0.35262 0.35356 0.35371 0.35387 0.35443 Eigenvalues --- 0.35461 0.35527 0.35758 0.35794 0.35860 Eigenvalues --- 0.35947 0.37799 0.40565 0.41132 0.41860 Eigenvalues --- 0.42329 0.42730 0.43674 0.44760 0.44783 Eigenvalues --- 0.45964 0.46054 0.46078 0.46360 0.46383 Eigenvalues --- 0.47215 0.47521 0.47620 0.48358 0.50387 Eigenvalues --- 0.51708 0.52460 0.52918 0.54464 0.57954 Eigenvalues --- 0.60788 0.63560 1.25389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.19795184D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66642 0.33358 Iteration 1 RMS(Cart)= 0.05694429 RMS(Int)= 0.00082491 Iteration 2 RMS(Cart)= 0.00144513 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000576 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31865 -0.00088 0.00053 -0.00320 -0.00267 3.31599 R2 3.26358 0.00015 0.00083 -0.00183 -0.00101 3.26257 R3 2.57872 -0.00006 0.00069 -0.00178 -0.00108 2.57763 R4 2.55244 0.00091 -0.00171 0.00528 0.00357 2.55601 R5 2.66859 0.00039 -0.00116 0.00345 0.00228 2.67087 R6 1.84541 0.00132 0.00134 -0.00158 -0.00024 1.84516 R7 2.57534 -0.00115 -0.00066 0.00015 -0.00051 2.57483 R8 2.55420 0.00018 0.00150 -0.00344 -0.00194 2.55226 R9 2.74495 0.00063 -0.00179 0.00549 0.00370 2.74865 R10 2.50310 0.00016 -0.00022 0.00069 0.00047 2.50358 R11 2.57744 -0.00008 -0.00027 0.00057 0.00029 2.57773 R12 2.50360 -0.00055 -0.00216 0.00473 0.00256 2.50617 R13 2.46537 0.00103 -0.00032 0.00189 0.00157 2.46695 R14 2.62004 0.00020 -0.00032 0.00108 0.00076 2.62080 R15 2.19978 0.00009 -0.00034 0.00088 0.00054 2.20032 R16 2.04400 -0.00019 0.00004 -0.00046 -0.00042 2.04357 R17 2.04199 -0.00010 0.00054 -0.00151 -0.00097 2.04102 R18 2.95449 0.00048 0.00048 0.00003 0.00051 2.95500 R19 2.06096 -0.00026 0.00081 -0.00249 -0.00168 2.05928 R20 2.06020 -0.00029 0.00058 -0.00198 -0.00140 2.05880 R21 2.97639 0.00183 0.00151 0.00109 0.00260 2.97899 R22 2.89607 -0.00069 -0.00041 -0.00055 -0.00097 2.89510 R23 2.91552 0.00009 0.00038 -0.00072 -0.00034 2.91519 R24 2.85419 0.00128 0.00041 0.00173 0.00214 2.85633 R25 2.06488 0.00013 0.00067 -0.00140 -0.00072 2.06416 R26 2.06366 -0.00003 0.00044 -0.00114 -0.00070 2.06295 R27 2.06545 0.00009 0.00103 -0.00236 -0.00133 2.06412 R28 2.06446 -0.00003 0.00066 -0.00169 -0.00103 2.06343 R29 2.59499 -0.00035 -0.00007 -0.00036 -0.00043 2.59456 R30 2.04055 -0.00006 0.00033 -0.00091 -0.00059 2.03997 R31 2.78476 0.00023 0.00020 -0.00005 0.00015 2.78491 R32 2.70607 0.00010 0.00065 -0.00142 -0.00078 2.70529 R33 2.65837 -0.00006 -0.00051 0.00117 0.00066 2.65903 R34 2.65726 -0.00010 -0.00062 0.00138 0.00076 2.65802 R35 2.62197 0.00026 0.00033 -0.00046 -0.00012 2.62185 R36 2.04954 -0.00002 0.00068 -0.00171 -0.00102 2.04852 R37 2.65776 -0.00022 -0.00053 0.00097 0.00044 2.65820 R38 2.04919 -0.00005 0.00045 -0.00120 -0.00075 2.04843 R39 2.65530 -0.00011 -0.00043 0.00088 0.00045 2.65575 R40 2.62423 0.00026 0.00038 -0.00057 -0.00019 2.62404 R41 2.04949 -0.00008 0.00036 -0.00103 -0.00067 2.04882 R42 2.04711 -0.00002 0.00038 -0.00096 -0.00058 2.04652 R43 2.64514 -0.00029 -0.00013 -0.00013 -0.00026 2.64488 R44 2.64365 0.00031 0.00021 -0.00005 0.00016 2.64381 R45 2.62575 -0.00023 0.00017 -0.00077 -0.00060 2.62515 R46 2.04396 0.00015 0.00032 -0.00049 -0.00018 2.04379 R47 2.62539 -0.00017 0.00012 -0.00055 -0.00043 2.62497 R48 2.63449 0.00021 0.00024 -0.00026 -0.00002 2.63446 R49 2.04818 -0.00003 0.00037 -0.00097 -0.00060 2.04758 R50 2.62303 0.00003 0.00002 0.00001 0.00003 2.62306 R51 2.04847 0.00002 0.00049 -0.00117 -0.00068 2.04779 A1 1.55799 0.00049 -0.00037 0.00212 0.00174 1.55973 A2 1.86197 -0.00009 0.00205 -0.00540 -0.00335 1.85862 A3 1.90686 0.00083 0.00061 0.00060 0.00122 1.90808 A4 2.10717 -0.00019 -0.00201 0.00456 0.00254 2.10971 A5 2.26861 -0.00064 0.00139 -0.00502 -0.00363 2.26498 A6 1.79117 -0.00151 -0.00247 0.00177 -0.00071 1.79047 A7 1.79026 -0.00142 -0.00181 0.00054 -0.00128 1.78898 A8 1.96460 0.00072 0.00102 -0.00027 0.00075 1.96535 A9 2.00656 0.00174 0.00298 -0.00222 0.00076 2.00732 A10 2.12460 -0.00092 -0.00133 0.00050 -0.00084 2.12376 A11 2.15200 -0.00082 -0.00165 0.00171 0.00006 2.15207 A12 1.92992 0.00036 0.00068 -0.00068 0.00001 1.92993 A13 2.14474 0.00009 0.00050 -0.00061 -0.00011 2.14463 A14 2.20848 -0.00046 -0.00118 0.00124 0.00006 2.20854 A15 1.97374 0.00069 0.00097 -0.00048 0.00050 1.97424 A16 1.89952 -0.00046 0.00070 -0.00299 -0.00229 1.89723 A17 1.85667 -0.00034 -0.00225 0.00276 0.00050 1.85717 A18 1.92246 0.00020 0.00021 0.00210 0.00231 1.92478 A19 1.91469 -0.00029 -0.00025 -0.00105 -0.00130 1.91340 A20 1.89424 0.00017 0.00054 -0.00035 0.00018 1.89442 A21 1.92107 -0.00091 0.00022 -0.00259 -0.00237 1.91870 A22 1.91587 0.00170 0.00208 0.00493 0.00701 1.92288 A23 1.87274 -0.00070 -0.00290 0.00052 -0.00237 1.87036 A24 1.90597 0.00017 0.00136 -0.00005 0.00131 1.90727 A25 1.91466 0.00118 0.00032 0.00163 0.00195 1.91661 A26 1.93343 -0.00146 -0.00116 -0.00444 -0.00560 1.92783 A27 1.94766 -0.00044 0.00009 0.00113 0.00119 1.94885 A28 1.92776 0.00224 0.00337 0.00512 0.00849 1.93625 A29 1.88548 -0.00074 -0.00104 -0.00377 -0.00480 1.88068 A30 1.91211 -0.00098 -0.00061 0.00141 0.00078 1.91289 A31 1.89994 0.00039 -0.00077 -0.00225 -0.00301 1.89693 A32 1.88961 -0.00050 -0.00116 -0.00194 -0.00309 1.88652 A33 1.92505 0.00004 -0.00035 0.00108 0.00073 1.92578 A34 1.92472 0.00007 0.00084 -0.00173 -0.00089 1.92383 A35 1.93219 -0.00013 -0.00041 0.00040 -0.00001 1.93218 A36 1.89668 -0.00003 0.00020 -0.00047 -0.00028 1.89640 A37 1.89587 0.00003 -0.00056 0.00139 0.00084 1.89671 A38 1.88842 0.00002 0.00028 -0.00067 -0.00039 1.88803 A39 1.98042 -0.00079 -0.00036 -0.00112 -0.00150 1.97892 A40 2.13438 -0.00021 -0.00132 0.00245 0.00109 2.13547 A41 2.16826 0.00099 0.00160 -0.00154 0.00002 2.16828 A42 1.93114 0.00020 0.00048 -0.00088 -0.00041 1.93073 A43 2.10546 -0.00016 0.00042 -0.00146 -0.00103 2.10443 A44 2.24636 -0.00005 -0.00092 0.00230 0.00138 2.24774 A45 1.99057 -0.00062 -0.00077 0.00015 -0.00062 1.98995 A46 2.08660 0.00054 0.00020 0.00098 0.00119 2.08779 A47 2.20595 0.00008 0.00055 -0.00112 -0.00057 2.20538 A48 2.11605 -0.00017 0.00059 -0.00190 -0.00132 2.11473 A49 2.09569 0.00030 0.00013 0.00047 0.00061 2.09629 A50 2.07145 -0.00013 -0.00072 0.00143 0.00071 2.07216 A51 2.11042 0.00006 0.00039 -0.00078 -0.00039 2.11003 A52 2.09802 -0.00006 -0.00067 0.00144 0.00077 2.09879 A53 2.07461 0.00000 0.00027 -0.00064 -0.00037 2.07424 A54 2.09224 0.00002 0.00072 -0.00173 -0.00101 2.09123 A55 2.09879 0.00001 0.00058 -0.00138 -0.00080 2.09799 A56 2.09212 -0.00003 -0.00130 0.00312 0.00181 2.09393 A57 2.09540 0.00009 0.00058 -0.00117 -0.00059 2.09481 A58 2.09803 -0.00008 0.00090 -0.00242 -0.00151 2.09652 A59 2.08975 -0.00001 -0.00148 0.00358 0.00210 2.09185 A60 2.09265 -0.00001 0.00109 -0.00271 -0.00162 2.09103 A61 2.09211 -0.00001 -0.00129 0.00312 0.00183 2.09394 A62 2.09842 0.00002 0.00021 -0.00042 -0.00021 2.09821 A63 2.10982 0.00007 0.00000 0.00022 0.00022 2.11003 A64 2.08288 0.00006 -0.00065 0.00187 0.00123 2.08410 A65 2.09046 -0.00013 0.00065 -0.00210 -0.00146 2.08901 A66 2.10637 -0.00082 -0.00147 0.00148 -0.00001 2.10636 A67 2.13809 0.00064 0.00111 -0.00097 0.00012 2.13821 A68 2.03862 0.00018 0.00035 -0.00034 -0.00001 2.03861 A69 2.09492 -0.00009 0.00029 -0.00107 -0.00078 2.09414 A70 2.08986 -0.00002 -0.00043 0.00099 0.00056 2.09042 A71 2.09841 0.00010 0.00014 0.00008 0.00022 2.09863 A72 2.06968 -0.00016 0.00072 -0.00215 -0.00143 2.06825 A73 2.07522 -0.00004 -0.00005 0.00005 -0.00001 2.07521 A74 2.13829 0.00020 -0.00066 0.00210 0.00144 2.13973 A75 2.06176 -0.00007 0.00044 -0.00126 -0.00083 2.06094 A76 2.09966 0.00012 -0.00089 0.00267 0.00177 2.10143 A77 2.12176 -0.00006 0.00046 -0.00140 -0.00095 2.12082 A78 2.08045 -0.00001 0.00009 -0.00016 -0.00007 2.08038 A79 2.12158 -0.00006 0.00043 -0.00136 -0.00093 2.12065 A80 2.08116 0.00007 -0.00052 0.00152 0.00099 2.08215 A81 2.08058 0.00030 0.00103 -0.00175 -0.00073 2.07985 A82 2.05026 -0.00009 -0.00053 0.00103 0.00050 2.05076 A83 2.15233 -0.00022 -0.00050 0.00074 0.00023 2.15257 A84 3.14440 -0.00031 -0.00159 -0.00855 -0.01014 3.13426 A85 3.13827 0.00029 0.00205 0.00645 0.00850 3.14677 D1 -0.00258 0.00018 0.00064 0.00814 0.00878 0.00619 D2 3.12248 -0.00020 -0.00315 -0.00472 -0.00788 3.11459 D3 0.00783 -0.00012 -0.00036 -0.00553 -0.00590 0.00193 D4 -3.11255 -0.00004 0.00049 -0.00415 -0.00367 -3.11621 D5 1.21874 0.00023 -0.01717 0.05329 0.03612 1.25486 D6 -0.87965 -0.00048 -0.02032 0.05187 0.03155 -0.84809 D7 -2.98188 0.00072 -0.01837 0.05411 0.03574 -2.94614 D8 0.00312 -0.00006 -0.00004 -0.00217 -0.00221 0.00091 D9 3.11268 0.00001 -0.00022 0.00184 0.00163 3.11430 D10 -0.00329 -0.00002 -0.00056 0.00160 0.00103 -0.00225 D11 -3.13540 0.00008 -0.00122 0.00571 0.00449 -3.13090 D12 -3.10895 -0.00011 -0.00027 -0.00315 -0.00341 -3.11236 D13 0.04213 -0.00002 -0.00093 0.00096 0.00004 0.04217 D14 -1.56900 0.00024 -0.00176 0.01129 0.00952 -1.55948 D15 2.57172 -0.00015 -0.00322 0.01110 0.00788 2.57960 D16 0.53384 0.00006 -0.00300 0.01155 0.00855 0.54239 D17 1.53312 0.00035 -0.00203 0.01640 0.01437 1.54749 D18 -0.60934 -0.00004 -0.00348 0.01621 0.01273 -0.59662 D19 -2.64722 0.00018 -0.00326 0.01666 0.01340 -2.63382 D20 -0.00206 0.00012 0.00062 0.00214 0.00276 0.00071 D21 3.13299 0.00001 0.00005 0.00036 0.00041 3.13339 D22 0.00018 -0.00013 -0.00095 -0.00123 -0.00218 -0.00200 D23 -3.13475 -0.00002 -0.00037 0.00059 0.00022 -3.13453 D24 0.00188 0.00008 0.00086 -0.00027 0.00060 0.00248 D25 3.13356 -0.00002 0.00156 -0.00458 -0.00301 3.13055 D26 -0.00343 -0.00018 -0.00073 -0.00840 -0.00913 -0.01256 D27 -3.12812 0.00022 0.00319 0.00471 0.00788 -3.12024 D28 0.00980 0.00008 0.00045 0.00406 0.00450 0.01430 D29 3.13966 0.00007 -0.00032 0.00506 0.00475 -3.13878 D30 0.92719 -0.00088 -0.01842 0.03161 0.01320 0.94038 D31 3.03155 0.00076 -0.01485 0.03605 0.02120 3.05274 D32 -1.12963 -0.00019 -0.01521 0.03155 0.01634 -1.11329 D33 3.05685 -0.00085 -0.01667 0.02895 0.01228 3.06913 D34 -1.12197 0.00079 -0.01310 0.03338 0.02028 -1.10170 D35 1.00003 -0.00016 -0.01346 0.02888 0.01542 1.01545 D36 -1.14229 -0.00069 -0.01603 0.02916 0.01313 -1.12916 D37 0.96207 0.00095 -0.01246 0.03359 0.02112 0.98320 D38 3.08408 0.00000 -0.01282 0.02909 0.01627 3.10035 D39 -1.05244 0.00016 0.00287 -0.00897 -0.00611 -1.05854 D40 1.07910 0.00018 0.00453 -0.00280 0.00174 1.08084 D41 -3.14039 0.00041 0.00442 -0.00447 -0.00006 -3.14044 D42 3.12321 0.00012 0.00043 -0.00881 -0.00838 3.11483 D43 -1.02844 0.00014 0.00209 -0.00263 -0.00053 -1.02898 D44 1.03526 0.00037 0.00198 -0.00431 -0.00233 1.03293 D45 1.01260 -0.00054 -0.00012 -0.00798 -0.00811 1.00449 D46 -3.13905 -0.00052 0.00154 -0.00181 -0.00026 -3.13931 D47 -1.07535 -0.00029 0.00143 -0.00348 -0.00206 -1.07741 D48 -0.00031 0.00026 -0.00820 -0.04769 -0.05588 -0.05620 D49 -3.12526 0.00003 -0.00764 -0.05984 -0.06747 3.09045 D50 2.08636 -0.00059 -0.00945 -0.04958 -0.05903 2.02732 D51 -1.03859 -0.00081 -0.00889 -0.06173 -0.07062 -1.10921 D52 -2.09137 -0.00054 -0.00829 -0.05143 -0.05972 -2.15110 D53 1.06687 -0.00076 -0.00773 -0.06358 -0.07131 0.99555 D54 1.00641 0.00092 -0.00008 0.00981 0.00972 1.01613 D55 3.10144 0.00095 0.00047 0.00880 0.00927 3.11071 D56 -1.09243 0.00094 0.00110 0.00710 0.00820 -1.08423 D57 -1.13410 -0.00095 -0.00400 0.00155 -0.00245 -1.13655 D58 0.96093 -0.00092 -0.00345 0.00054 -0.00290 0.95802 D59 3.05024 -0.00093 -0.00281 -0.00116 -0.00397 3.04627 D60 3.08580 -0.00001 -0.00180 0.00439 0.00259 3.08838 D61 -1.10236 0.00002 -0.00124 0.00338 0.00214 -1.10022 D62 0.98696 0.00001 -0.00061 0.00168 0.00107 0.98802 D63 2.38580 -0.00004 -0.00661 0.00460 -0.00201 2.38379 D64 -0.77413 -0.00047 -0.01085 -0.00967 -0.02052 -0.79465 D65 -1.74508 0.00025 -0.00464 0.01041 0.00578 -1.73930 D66 1.37817 -0.00018 -0.00888 -0.00385 -0.01273 1.36544 D67 0.32463 -0.00013 -0.00658 0.00738 0.00080 0.32543 D68 -2.83531 -0.00056 -0.01082 -0.00688 -0.01771 -2.85301 D69 -0.01154 0.00005 0.00005 0.00219 0.00223 -0.00931 D70 -3.14046 0.00007 0.00088 0.00108 0.00196 -3.13851 D71 3.10666 -0.00004 -0.00086 0.00060 -0.00027 3.10639 D72 -0.02226 -0.00002 -0.00003 -0.00051 -0.00055 -0.02281 D73 2.88477 -0.00005 0.00131 -0.00626 -0.00495 2.87982 D74 -0.25934 -0.00005 0.00075 -0.00512 -0.00437 -0.26371 D75 -0.27013 -0.00007 0.00043 -0.00510 -0.00467 -0.27479 D76 2.86895 -0.00007 -0.00013 -0.00396 -0.00409 2.86486 D77 3.12865 0.00001 -0.00076 0.00226 0.00150 3.13015 D78 -0.03097 0.00001 -0.00138 0.00360 0.00222 -0.02875 D79 -0.01046 0.00002 -0.00020 0.00114 0.00094 -0.00952 D80 3.11311 0.00001 -0.00083 0.00248 0.00165 3.11476 D81 -3.13163 -0.00001 0.00085 -0.00243 -0.00159 -3.13322 D82 0.00160 -0.00003 0.00152 -0.00463 -0.00312 -0.00151 D83 0.00751 -0.00002 0.00030 -0.00133 -0.00103 0.00648 D84 3.14074 -0.00003 0.00097 -0.00353 -0.00256 3.13818 D85 0.00603 0.00000 -0.00012 0.00024 0.00012 0.00615 D86 3.13881 -0.00001 -0.00026 0.00031 0.00004 3.13885 D87 -3.11777 0.00001 0.00051 -0.00110 -0.00059 -3.11837 D88 0.01500 0.00000 0.00037 -0.00104 -0.00067 0.01433 D89 3.14052 -0.00003 0.00035 -0.00174 -0.00139 3.13913 D90 0.00149 -0.00002 0.00035 -0.00146 -0.00111 0.00038 D91 0.00771 -0.00002 0.00048 -0.00178 -0.00130 0.00641 D92 -3.13132 -0.00001 0.00048 -0.00150 -0.00102 -3.13234 D93 3.13977 0.00003 -0.00025 0.00155 0.00129 3.14106 D94 0.00172 0.00002 -0.00079 0.00265 0.00186 0.00357 D95 -0.00439 0.00002 -0.00025 0.00127 0.00101 -0.00338 D96 3.14074 0.00001 -0.00079 0.00237 0.00158 -3.14086 D97 -0.00018 0.00000 -0.00008 0.00014 0.00006 -0.00012 D98 -3.13338 0.00001 -0.00075 0.00233 0.00158 -3.13180 D99 3.13786 0.00001 0.00047 -0.00097 -0.00050 3.13736 D100 0.00466 0.00002 -0.00020 0.00122 0.00102 0.00568 D101 -3.12765 -0.00004 0.00053 -0.00430 -0.00377 -3.13142 D102 0.01313 -0.00012 -0.00127 -0.00258 -0.00385 0.00929 D103 -0.00179 0.00018 0.00001 0.00717 0.00719 0.00540 D104 3.13900 0.00010 -0.00179 0.00889 0.00710 -3.13708 D105 -0.01049 -0.00023 -0.00123 -0.00162 -0.00284 -0.01333 D106 3.12669 0.00007 -0.00050 0.00565 0.00514 3.13183 D107 -3.13604 -0.00043 -0.00067 -0.01334 -0.01401 3.13313 D108 0.00113 -0.00013 0.00006 -0.00608 -0.00602 -0.00489 D109 -3.14108 -0.00007 0.00029 -0.00338 -0.00309 3.13902 D110 0.00120 -0.00010 -0.00004 -0.00355 -0.00359 -0.00240 D111 0.00133 0.00001 0.00210 -0.00511 -0.00300 -0.00168 D112 -3.13958 -0.00002 0.00177 -0.00528 -0.00351 3.14009 D113 -3.14074 -0.00007 -0.00033 -0.00185 -0.00219 3.14026 D114 -0.00015 0.00002 -0.00047 0.00168 0.00121 0.00106 D115 0.00017 -0.00004 0.00000 -0.00168 -0.00168 -0.00151 D116 3.14076 0.00005 -0.00014 0.00185 0.00172 -3.14071 D117 -0.00085 0.00009 0.00007 0.00291 0.00298 0.00213 D118 3.14139 0.00014 0.00025 0.00438 0.00463 -3.13717 D119 -3.14143 0.00000 0.00021 -0.00067 -0.00046 3.14130 D120 0.00081 0.00005 0.00039 0.00080 0.00119 0.00200 D121 3.13744 0.00030 0.00062 0.00817 0.00879 -3.13695 D122 0.00019 0.00000 -0.00010 0.00103 0.00093 0.00113 D123 -0.00478 0.00025 0.00044 0.00674 0.00718 0.00240 D124 3.14115 -0.00005 -0.00028 -0.00040 -0.00068 3.14048 Item Value Threshold Converged? Maximum Force 0.002241 0.000002 NO RMS Force 0.000478 0.000001 NO Maximum Displacement 0.270656 0.000006 NO RMS Displacement 0.057088 0.000004 NO Predicted change in Energy=-1.902885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985181 7.946826 6.692019 2 9 0 -2.050159 10.732084 2.778663 3 9 0 2.402093 9.457509 -0.078359 4 8 0 1.106208 8.412268 4.447177 5 7 0 1.148064 11.224247 5.077296 6 7 0 2.184472 10.946300 5.917012 7 7 0 2.719611 12.668147 4.541191 8 7 0 -0.488064 7.370950 6.506508 9 7 0 3.743790 4.198995 12.041986 10 6 0 3.096402 11.836338 5.554516 11 6 0 1.490960 12.250029 4.268397 12 6 0 -0.075424 10.438619 5.116084 13 6 0 -0.036931 9.195321 4.168489 14 6 0 -1.345209 8.341006 4.377367 15 6 0 -1.381992 7.117180 3.438930 16 6 0 -1.468016 7.883257 5.812648 17 6 0 -2.199699 7.244812 8.059833 18 6 0 -0.874488 7.009675 7.788522 19 6 0 2.968081 4.679364 11.318622 20 6 0 0.113778 6.417578 8.707531 21 6 0 -0.139214 6.326653 10.088707 22 6 0 0.789488 5.755908 10.947023 23 6 0 2.005405 5.266382 10.436532 24 6 0 2.273796 5.358147 9.060092 25 6 0 1.335127 5.928187 8.210318 26 6 0 0.074814 9.656001 2.711649 27 6 0 1.204349 9.340990 1.947560 28 6 0 1.295882 9.776482 0.631596 29 6 0 0.298055 10.524498 0.019768 30 6 0 -0.835368 10.842201 0.766710 31 6 0 -0.923807 10.406441 2.081631 32 1 0 4.060356 11.892428 6.041446 33 1 0 0.824408 12.656121 3.521852 34 1 0 0.941868 7.977722 5.305987 35 1 0 -2.200790 8.981282 4.151187 36 1 0 -2.754052 7.029484 8.960753 37 1 0 -1.061606 6.718514 10.501931 38 1 0 0.584117 5.693917 12.009568 39 1 0 3.210054 4.980853 8.664452 40 1 0 1.540023 5.989679 7.148685 41 1 0 2.003862 8.759132 2.385643 42 1 0 0.406149 10.845029 -1.009610 43 1 0 -1.649012 11.419382 0.343468 44 1 0 -0.913960 11.084783 4.857560 45 1 0 -0.197027 10.109143 6.147396 46 1 0 -0.507677 6.485025 3.605332 47 1 0 -2.281277 6.525697 3.624736 48 1 0 -1.391621 7.432427 2.393552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.893494 0.000000 3 F 8.783104 5.441476 0.000000 4 O 4.689927 4.257714 4.822066 0.000000 5 N 5.516570 3.969202 5.592381 2.882018 0.000000 6 N 6.026839 5.275151 6.181289 3.121600 1.362541 7 N 7.711133 5.441098 5.634648 4.552407 2.200457 8 N 2.569367 5.256824 7.487804 2.804798 4.423513 9 N 9.378029 12.730288 13.279867 9.076874 10.227359 10 C 7.308069 5.950784 6.153875 4.112338 2.097240 11 C 6.665383 4.130736 5.246200 3.861140 1.350600 12 C 4.142377 3.073961 5.838057 2.439219 1.454524 13 C 4.076656 2.889004 4.904416 1.413366 2.519263 14 C 2.864001 2.961429 5.928098 2.453445 3.875485 15 C 3.720365 3.734961 5.671663 2.980764 5.094451 16 C 1.754744 4.202353 7.222186 2.961586 4.306604 17 C 1.726476 6.330417 9.607428 5.034208 5.994910 18 C 2.556481 6.351159 8.866549 4.129772 5.404081 19 C 8.217244 11.608146 12.371022 8.038527 9.225081 20 C 4.000554 7.645198 9.574415 4.807736 6.111664 21 C 4.718260 8.746215 10.937538 6.142291 7.124448 22 C 6.095351 9.977375 11.741438 7.028838 8.030256 23 C 6.790590 10.245216 11.326334 6.824774 8.059318 24 C 6.321857 9.329101 10.016611 5.654194 7.179211 25 C 5.004518 8.002528 9.071752 4.514897 6.156223 26 C 5.303602 2.382846 3.638650 2.371223 3.034394 27 C 6.481184 3.635615 2.356378 2.668378 3.653091 28 C 7.642242 4.088895 1.352584 4.056564 4.677832 29 C 7.870386 3.628871 2.361160 4.971577 5.175979 30 C 6.936439 2.352828 3.621142 4.818726 4.760369 31 C 5.617352 1.364026 4.077701 3.700471 3.733023 32 H 8.101273 7.023571 6.791957 4.835307 3.139665 33 H 6.836694 3.537992 5.067714 4.352691 2.138789 34 H 4.164584 4.788121 5.771759 0.976419 3.261096 35 H 2.853279 2.229757 6.269161 3.368623 4.135625 36 H 2.458066 7.240369 10.685817 6.098038 6.921257 37 H 4.441207 8.759843 11.464809 6.650434 7.389922 38 H 6.789096 10.841225 12.790139 8.053060 8.885888 39 H 7.146218 9.766730 9.855455 5.829768 7.489958 40 H 4.951408 7.380847 8.062206 3.654488 5.643137 41 H 6.640427 4.525715 2.591838 2.275086 3.748890 42 H 8.900326 4.516328 2.603120 6.015391 6.143669 43 H 7.358539 2.561927 4.520878 5.785706 5.501894 44 H 4.183536 2.395237 6.165024 3.375178 2.078383 45 H 3.570158 3.894934 6.777911 2.732865 2.048864 46 H 4.219305 4.593489 5.556258 2.650961 5.231480 47 H 3.453016 4.296853 6.651496 3.963662 5.995556 48 H 4.613119 3.386697 4.960198 3.378847 5.294372 6 7 8 9 10 6 N 0.000000 7 N 2.268042 0.000000 8 N 4.502564 6.497072 0.000000 9 N 9.245156 11.359463 7.655808 0.000000 10 C 1.324835 1.364076 5.804686 10.041682 0.000000 11 C 2.213278 1.326206 5.721109 11.415913 2.098258 12 C 2.450786 3.621259 3.393250 10.074096 3.493755 13 C 3.325341 4.449489 2.999698 10.062260 4.325947 14 C 4.649377 5.939170 2.491776 10.089625 5.773294 15 C 5.789880 6.989375 3.205237 10.430820 6.841211 16 C 4.767996 6.484442 1.305452 8.918595 6.043790 17 C 6.124838 8.123608 2.314826 7.775577 7.443615 18 C 5.325111 7.448558 1.386868 6.878980 6.637427 19 C 8.310591 10.479311 6.507381 1.164359 9.190411 20 C 5.708248 7.950998 2.472980 5.405339 6.942659 21 C 6.644072 8.897323 3.747586 4.839416 7.834841 22 C 7.361192 9.619724 4.894759 3.514373 8.448231 23 C 7.260826 9.489534 5.108001 2.595916 8.257644 24 C 6.412050 8.605539 4.266150 3.520825 7.411660 25 C 5.582302 7.797842 2.882457 4.844940 6.712795 26 C 4.048441 4.406268 4.465339 11.414705 4.686764 27 C 4.392517 4.482512 5.246840 11.609750 4.776689 28 C 5.485771 5.066918 6.594213 12.934357 5.632053 29 C 6.205963 5.558996 7.255388 14.014950 6.339173 30 C 5.971255 5.497151 6.716807 13.864801 6.274569 31 C 4.966184 4.943606 5.383643 12.630420 5.501601 32 H 2.104658 2.156410 6.430255 9.761947 1.081413 33 H 3.241920 2.151973 6.209975 12.354693 3.156853 34 H 3.275648 5.073989 1.963194 8.216034 4.426364 35 H 5.119565 6.160797 3.327783 10.976019 6.179071 36 H 6.999630 9.015987 3.357770 7.728364 8.302777 37 H 7.030838 9.231801 4.088768 5.640175 8.243668 38 H 8.201702 10.439199 5.851981 3.495622 9.257895 39 H 6.647316 8.737065 4.903607 3.507693 7.528765 40 H 5.147856 7.265837 2.536422 5.657520 6.256766 41 H 4.157750 4.520960 5.011814 10.819757 4.550230 42 H 7.151977 6.283889 8.328318 15.021776 7.162954 43 H 6.781135 6.185884 7.464628 14.767248 7.060299 44 H 3.277482 3.976174 4.085704 10.987478 4.139273 45 H 2.534846 4.199425 2.776935 9.230714 3.765818 46 H 5.700395 7.037202 3.033492 9.719981 6.739826 47 H 6.688735 7.973611 3.497811 10.609668 7.800410 48 H 6.127847 6.994808 4.211485 11.398237 7.037647 11 12 13 14 15 11 C 0.000000 12 C 2.540342 0.000000 13 C 3.416968 1.563717 0.000000 14 C 4.830754 2.560866 1.576412 0.000000 15 C 5.940371 3.943593 2.580720 1.542650 0.000000 16 C 5.496266 2.992389 2.544165 1.511505 2.495759 17 C 7.283415 4.835142 4.860515 3.936032 4.694430 18 C 6.741508 4.420191 4.310823 3.691883 4.380418 19 C 10.450001 8.994633 8.974875 8.955061 9.325000 20 C 7.457883 5.394725 5.323671 4.957675 5.521315 21 C 8.462852 6.452853 6.579415 6.175067 6.810944 22 C 9.341825 7.528326 7.645982 7.375638 7.933463 23 C 9.331767 7.706429 7.674377 7.575844 7.991642 24 C 8.430374 6.847279 6.632582 6.627409 6.932275 25 C 7.451759 5.648711 5.375229 5.262833 5.618058 26 C 3.340346 2.533056 1.532023 2.553486 3.016096 27 C 3.732417 3.589172 2.548435 3.661171 3.722724 28 C 4.402591 4.735983 3.824101 4.802785 4.703618 29 C 4.738283 5.110705 4.369304 5.143600 5.111071 30 C 4.433463 4.433672 3.862877 4.421850 4.616854 31 C 3.743241 3.150983 2.570668 3.116729 3.587678 32 H 3.142194 4.480461 5.250725 6.678464 7.693844 33 H 1.080060 2.875515 3.624525 4.905034 5.962797 34 H 4.430655 2.669638 1.932485 2.495001 3.102702 35 H 4.932287 2.751733 2.174488 1.092305 2.156993 36 H 8.203196 5.794715 5.919408 4.971152 5.690410 37 H 8.716088 6.619598 6.877283 6.342176 7.081494 38 H 10.184827 8.394481 8.609765 8.305412 8.907699 39 H 8.667266 7.291947 6.965510 7.100714 7.277146 40 H 6.891331 5.151136 4.652364 4.640421 4.855070 41 H 3.999274 3.820919 2.744747 3.918937 3.907612 42 H 5.568500 6.158021 5.452574 6.193295 6.073205 43 H 5.094552 5.120150 4.709144 5.083408 5.306800 44 H 2.736521 1.089726 2.194098 2.818665 4.239510 45 H 3.311092 1.089470 2.185583 2.752749 4.206159 46 H 6.137546 4.254424 2.807927 2.177651 1.091667 47 H 6.885641 4.732956 3.529823 2.176701 1.092287 48 H 5.918918 4.264006 2.844886 2.182474 1.091920 16 17 18 19 20 16 C 0.000000 17 C 2.448021 0.000000 18 C 2.240423 1.372983 0.000000 19 C 7.762708 6.626250 5.714656 0.000000 20 C 3.609796 2.540866 1.473712 4.241018 0.000000 21 C 4.740613 3.033965 2.509582 3.725794 1.407096 22 C 5.998644 4.414515 3.783765 2.458313 2.430990 23 C 6.347676 5.219749 4.283084 1.431579 2.809439 24 C 5.560865 4.957033 3.775729 2.458402 2.431537 25 C 4.174773 3.775068 2.495982 3.726615 1.406563 26 C 3.890905 6.292083 5.803349 10.354608 6.814654 27 C 4.919901 7.303518 6.623702 10.614062 7.445327 28 C 6.169824 8.591108 7.974165 11.957817 8.826116 29 C 6.607014 9.035362 8.607113 12.998414 9.611347 30 C 5.883629 8.245741 7.999727 12.798033 9.139738 31 C 4.536861 6.882056 6.641465 11.544185 7.803215 32 H 6.832913 8.053726 7.158648 9.003885 7.256547 33 H 5.769158 7.682496 7.278260 11.358415 8.143444 34 H 2.464380 4.241493 3.224786 7.150978 3.832791 35 H 2.122044 4.277013 4.344711 9.828319 5.717523 36 H 3.506192 1.079505 2.215238 6.620077 2.943297 37 H 4.848831 2.745194 2.735393 4.589499 2.166093 38 H 6.885221 5.074970 4.655747 2.681419 3.412969 39 H 6.200086 5.895464 4.644013 2.682176 3.413643 40 H 3.797226 4.048588 2.698082 4.598332 2.155754 41 H 4.956355 7.222154 6.366836 9.867742 7.001540 42 H 7.669928 10.099842 9.682825 14.020137 10.682258 43 H 6.515280 8.790482 8.687591 13.682083 9.903687 44 H 3.386583 5.162659 5.019821 9.891661 6.136882 45 H 2.584964 3.984031 3.571968 8.138918 4.503171 46 H 2.783801 4.825224 4.231889 8.650789 5.140349 47 H 2.700245 4.493758 4.421584 9.495293 5.619856 48 H 3.449537 5.726686 5.436161 10.307436 6.569816 21 22 23 24 25 21 C 0.000000 22 C 1.387423 0.000000 23 C 2.417550 1.406659 0.000000 24 C 2.796189 2.433494 1.405362 0.000000 25 C 2.420910 2.795882 2.417290 1.388582 0.000000 26 C 8.096379 9.140178 9.092291 7.975575 6.761682 27 C 8.784627 9.696146 9.450226 8.221610 7.133475 28 C 10.168469 11.082846 10.815784 9.566480 8.499878 29 C 10.917722 11.932555 11.792872 10.598217 9.449165 30 C 10.381447 11.495621 11.518038 10.417386 9.179645 31 C 9.020727 10.156672 10.237424 9.187429 7.919491 32 H 8.061921 8.510002 8.212435 7.416256 6.906739 33 H 9.171386 10.136434 10.189003 9.275411 8.216303 34 H 5.173894 6.064730 5.899573 4.767547 3.576364 35 H 6.822851 8.094948 8.426038 7.566133 6.188751 36 H 2.933194 4.257222 5.285724 5.299292 4.300860 37 H 1.084028 2.133370 3.394042 3.880001 3.408876 38 H 2.147852 1.083985 2.162704 3.415724 3.879846 39 H 3.880371 3.416135 2.161707 1.084186 2.149193 40 H 3.402517 3.878830 3.398482 2.142600 1.082972 41 H 8.357447 9.153757 8.775883 7.495854 6.510629 42 H 11.995241 13.000276 12.833281 11.618643 10.490253 43 H 11.098877 12.266075 12.372716 11.318415 10.047170 44 H 7.113714 8.269232 8.573296 7.785719 6.549035 45 H 5.463013 6.554409 6.833720 6.095960 4.907498 46 H 6.495768 7.490973 7.380106 6.225821 4.991181 47 H 6.812560 7.977346 8.146293 7.187138 5.870516 48 H 7.874432 8.984977 8.995614 7.885472 6.597928 26 27 28 29 30 26 C 0.000000 27 C 1.399611 0.000000 28 C 2.414983 1.389170 0.000000 29 C 2.837314 2.436892 1.389072 0.000000 30 C 2.453220 2.794367 2.386679 1.394097 0.000000 31 C 1.399045 2.383738 2.725155 2.399618 1.388066 32 H 5.654529 5.605936 6.433196 7.230958 7.272822 33 H 3.196723 3.689559 4.107089 4.133456 3.692692 34 H 3.209205 3.634065 5.021035 5.902939 5.654100 35 H 2.775948 4.071895 5.024597 5.068961 4.096593 36 H 7.345228 8.378357 9.660373 10.073316 9.239074 37 H 8.402903 9.229799 10.598699 11.234320 10.574994 38 H 10.119724 10.720534 12.109178 12.929489 12.446752 39 H 8.192839 8.255319 9.549287 10.674377 10.634621 40 H 5.939364 6.196423 7.541348 8.539820 8.361761 41 H 2.152181 1.081526 2.147771 3.409350 3.875739 42 H 3.920630 3.412347 2.151041 1.083533 2.167184 43 H 3.418972 3.877434 3.384455 2.167180 1.083646 44 H 2.761164 3.999518 4.945081 5.018679 4.098790 45 H 3.476146 4.493610 5.723939 6.161611 5.467781 46 H 3.345603 3.719647 4.788488 5.461028 5.210579 47 H 4.022897 4.784181 5.685293 5.969855 5.375051 48 H 2.682517 3.252780 3.977656 4.248618 3.818715 31 32 33 34 35 31 C 0.000000 32 H 6.536832 0.000000 33 H 3.192421 4.171683 0.000000 34 H 4.447009 5.058734 5.008428 0.000000 35 H 2.818656 7.158896 4.801283 3.495282 0.000000 36 H 7.878829 8.866044 8.605002 5.283587 5.219918 37 H 9.193543 8.538139 9.355946 5.709408 6.837383 38 H 11.092594 9.280316 10.980498 7.090963 8.961955 39 H 9.479417 7.441307 9.541875 5.040355 8.102483 40 H 7.159139 6.513103 7.622825 2.775903 5.650519 41 H 3.373025 5.235609 4.227127 3.204191 4.565698 42 H 3.393658 8.010472 4.897872 6.956667 6.074826 43 H 2.138500 8.080075 4.213010 6.571475 4.554944 44 H 2.857626 5.176649 2.697247 3.646781 2.565075 45 H 4.140898 4.616995 3.797882 2.558908 3.044993 46 H 4.227568 7.486093 6.313782 2.687295 3.065272 47 H 4.391364 8.652087 6.872988 3.914543 2.512674 48 H 3.026698 7.932388 5.785397 3.771578 2.478505 36 37 38 39 40 36 H 0.000000 37 H 2.310044 0.000000 38 H 4.714063 2.455845 0.000000 39 H 6.313101 4.964159 4.312054 0.000000 40 H 4.775339 4.306267 4.962804 2.470685 0.000000 41 H 8.298283 8.912651 10.199566 7.426556 5.529157 42 H 11.133436 12.316575 14.002308 11.654953 9.561269 43 H 9.733957 11.208817 13.185815 11.588958 9.271601 44 H 6.055376 7.137578 9.080578 8.292037 6.101751 45 H 4.892612 5.586219 7.380344 6.651551 4.581475 46 H 5.832938 6.922747 8.511701 6.455908 4.122352 47 H 5.380557 6.987173 8.899874 7.611833 5.225693 48 H 6.719130 8.146434 9.969641 8.155355 5.769519 41 42 43 44 45 41 H 0.000000 42 H 4.293181 0.000000 43 H 4.958921 2.526735 0.000000 44 H 4.475792 6.018626 4.585770 0.000000 45 H 4.562590 7.219978 6.124587 1.769051 0.000000 46 H 3.600977 6.414235 6.024142 4.784446 4.437660 47 H 4.988588 6.881574 5.925760 4.916776 4.852731 48 H 3.645478 5.143864 4.490534 4.431614 4.762689 46 47 48 46 H 0.000000 47 H 1.774173 0.000000 48 H 1.774074 1.769029 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): 0.2279285 0.0714766 0.0644788 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 3103.4660782229 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-5820.chk" B after Tr= 0.023259 0.009239 -0.015638 Rot= 1.000000 -0.000441 0.000611 -0.000299 Ang= -0.09 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= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 3.07D-15 for 3668 730. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.63D-15 for 3695 3693. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44021446 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000038074 0.000627942 -0.000245170 2 9 0.000183601 0.001413697 0.000004901 3 9 -0.000356716 0.000073611 0.000135086 4 8 -0.000149846 0.000842791 -0.000883653 5 7 0.000918684 -0.000309390 0.001072729 6 7 -0.000293826 -0.001201957 0.000784810 7 7 -0.000338388 0.000488941 -0.000599938 8 7 0.000054487 0.000185501 0.000134855 9 7 -0.000124580 0.000311799 -0.000506255 10 6 -0.002319846 0.000183717 -0.001262069 11 6 0.001395731 0.000492139 0.000637034 12 6 0.001064544 -0.000295982 -0.000775934 13 6 -0.000560661 -0.000283089 -0.000211980 14 6 0.000036596 0.000062659 0.000667611 15 6 0.000134183 0.000039157 0.000363327 16 6 -0.000613985 -0.000514144 -0.000168715 17 6 0.000128887 -0.000158051 -0.000487562 18 6 0.000498238 -0.000070549 -0.000050401 19 6 0.000192809 -0.000597158 0.001029547 20 6 0.000236138 -0.000028906 -0.000005416 21 6 0.000356951 -0.000131537 -0.000624926 22 6 0.000475443 -0.000126702 -0.000527221 23 6 0.000207086 0.000079668 -0.000136656 24 6 -0.000571090 0.000142864 0.000536934 25 6 -0.000630993 0.000152616 0.000184022 26 6 -0.000354349 -0.000723074 -0.000365265 27 6 0.000024250 0.000240138 0.000329419 28 6 0.000296101 0.000078282 -0.000164342 29 6 0.000323055 -0.000252602 0.000021440 30 6 0.000001532 -0.000084593 0.000285339 31 6 0.000077462 0.000134398 -0.000038966 32 1 -0.000013193 -0.000027067 -0.000024660 33 1 0.000039583 0.000212415 -0.000379171 34 1 0.000238701 -0.000587136 0.001257749 35 1 0.000167139 -0.000473770 0.000300347 36 1 -0.000067051 -0.000088515 0.000139429 37 1 -0.000307784 0.000193967 0.000013360 38 1 0.000164111 -0.000094347 0.000226723 39 1 0.000170362 -0.000061208 0.000117311 40 1 -0.000075432 0.000156185 -0.000249073 41 1 0.000122636 -0.000113103 0.000086054 42 1 0.000083723 0.000042111 -0.000149170 43 1 -0.000223953 0.000119984 -0.000065392 44 1 -0.000590690 0.000660173 -0.000559184 45 1 0.000053697 -0.000173819 0.000374723 46 1 0.000258429 -0.000212691 -0.000080866 47 1 -0.000403172 -0.000362781 0.000090561 48 1 0.000053324 0.000037416 -0.000231328 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319846 RMS 0.000479230 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 0.001682862 RMS 0.000442445 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= 5.27D-05 DEPred=-1.90D-04 R=-2.77D-01 Trust test=-2.77D-01 RLast= 1.87D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00200 0.00230 0.00237 0.00638 0.00656 Eigenvalues --- 0.00900 0.01101 0.01139 0.01231 0.01463 Eigenvalues --- 0.01600 0.01617 0.01654 0.01728 0.01738 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02116 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02396 Eigenvalues --- 0.02451 0.02490 0.02696 0.04114 0.04370 Eigenvalues --- 0.04655 0.05270 0.05362 0.05504 0.05563 Eigenvalues --- 0.05809 0.06556 0.07235 0.09629 0.12768 Eigenvalues --- 0.15591 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16049 0.16757 Eigenvalues --- 0.17356 0.17814 0.20048 0.21900 0.22094 Eigenvalues --- 0.22300 0.22535 0.23162 0.23542 0.23622 Eigenvalues --- 0.23736 0.24365 0.24537 0.24656 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25261 0.26271 0.27092 0.28209 0.28899 Eigenvalues --- 0.29288 0.30621 0.31967 0.32892 0.34306 Eigenvalues --- 0.34411 0.34461 0.34534 0.34694 0.34963 Eigenvalues --- 0.35272 0.35356 0.35375 0.35391 0.35453 Eigenvalues --- 0.35480 0.35559 0.35764 0.35794 0.35920 Eigenvalues --- 0.35972 0.37586 0.40603 0.41128 0.41868 Eigenvalues --- 0.42338 0.42704 0.43449 0.44761 0.44963 Eigenvalues --- 0.45867 0.46054 0.46078 0.46369 0.46447 Eigenvalues --- 0.47223 0.47514 0.47725 0.48395 0.50395 Eigenvalues --- 0.51568 0.52556 0.53034 0.54089 0.58559 Eigenvalues --- 0.61142 0.63764 1.25387 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.13870316D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41425 0.50217 0.08358 Iteration 1 RMS(Cart)= 0.04268409 RMS(Int)= 0.00047106 Iteration 2 RMS(Cart)= 0.00084400 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31599 -0.00041 0.00170 -0.00320 -0.00150 3.31448 R2 3.26257 0.00035 0.00080 -0.00077 0.00003 3.26260 R3 2.57763 0.00019 0.00081 -0.00107 -0.00026 2.57738 R4 2.55601 -0.00038 -0.00252 0.00360 0.00108 2.55710 R5 2.67087 0.00000 -0.00163 0.00246 0.00083 2.67171 R6 1.84516 0.00133 0.00048 0.00042 0.00090 1.84606 R7 2.57483 -0.00110 0.00013 -0.00108 -0.00095 2.57388 R8 2.55226 0.00080 0.00151 -0.00165 -0.00014 2.55213 R9 2.74865 -0.00061 -0.00262 0.00344 0.00082 2.74948 R10 2.50358 0.00002 -0.00033 0.00051 0.00018 2.50375 R11 2.57773 -0.00020 -0.00024 0.00018 -0.00006 2.57767 R12 2.50617 -0.00167 -0.00204 0.00197 -0.00008 2.50609 R13 2.46695 0.00005 -0.00100 0.00165 0.00064 2.46759 R14 2.62080 -0.00047 -0.00053 0.00048 -0.00005 2.62075 R15 2.20032 -0.00053 -0.00040 0.00045 0.00005 2.20037 R16 2.04357 -0.00003 0.00026 -0.00045 -0.00020 2.04338 R17 2.04102 0.00032 0.00070 -0.00076 -0.00005 2.04097 R18 2.95500 -0.00041 -0.00018 -0.00007 -0.00025 2.95475 R19 2.05928 0.00098 0.00119 -0.00086 0.00033 2.05961 R20 2.05880 0.00040 0.00096 -0.00110 -0.00014 2.05866 R21 2.97899 0.00025 -0.00114 0.00272 0.00158 2.98056 R22 2.89510 0.00022 0.00046 -0.00066 -0.00020 2.89490 R23 2.91519 0.00031 0.00029 -0.00002 0.00027 2.91545 R24 2.85633 -0.00059 -0.00115 0.00146 0.00031 2.85664 R25 2.06416 -0.00047 0.00059 -0.00128 -0.00069 2.06347 R26 2.06295 0.00032 0.00052 -0.00046 0.00006 2.06301 R27 2.06412 0.00054 0.00103 -0.00095 0.00008 2.06421 R28 2.06343 0.00023 0.00077 -0.00090 -0.00013 2.06330 R29 2.59456 0.00020 0.00023 -0.00029 -0.00005 2.59451 R30 2.03997 0.00017 0.00042 -0.00048 -0.00005 2.03991 R31 2.78491 0.00010 -0.00004 0.00022 0.00018 2.78509 R32 2.70529 0.00049 0.00062 -0.00047 0.00014 2.70544 R33 2.65903 -0.00037 -0.00051 0.00046 -0.00006 2.65897 R34 2.65802 -0.00062 -0.00060 0.00039 -0.00021 2.65781 R35 2.62185 0.00046 0.00016 0.00015 0.00030 2.62215 R36 2.04852 0.00034 0.00077 -0.00081 -0.00004 2.04848 R37 2.65820 -0.00052 -0.00039 0.00014 -0.00026 2.65794 R38 2.04843 0.00020 0.00055 -0.00063 -0.00008 2.04835 R39 2.65575 -0.00030 -0.00037 0.00030 -0.00008 2.65567 R40 2.62404 0.00048 0.00021 0.00009 0.00030 2.62434 R41 2.04882 0.00013 0.00048 -0.00061 -0.00012 2.04869 R42 2.04652 0.00024 0.00044 -0.00042 0.00002 2.04654 R43 2.64488 -0.00006 0.00012 -0.00028 -0.00016 2.64472 R44 2.64381 0.00069 -0.00004 0.00065 0.00061 2.64442 R45 2.62515 -0.00008 0.00039 -0.00070 -0.00031 2.62484 R46 2.04379 0.00019 0.00018 -0.00005 0.00013 2.04392 R47 2.62497 -0.00030 0.00028 -0.00068 -0.00039 2.62457 R48 2.63446 0.00030 0.00007 0.00015 0.00023 2.63469 R49 2.04758 0.00016 0.00045 -0.00051 -0.00006 2.04752 R50 2.62306 0.00002 -0.00001 0.00006 0.00005 2.62311 R51 2.04779 0.00026 0.00052 -0.00051 0.00001 2.04780 A1 1.55973 -0.00042 -0.00112 0.00127 0.00015 1.55988 A2 1.85862 0.00075 0.00247 -0.00210 0.00038 1.85900 A3 1.90808 0.00068 -0.00056 0.00209 0.00153 1.90961 A4 2.10971 -0.00027 -0.00199 0.00246 0.00047 2.11018 A5 2.26498 -0.00040 0.00248 -0.00439 -0.00192 2.26306 A6 1.79047 -0.00160 -0.00021 -0.00248 -0.00269 1.78778 A7 1.78898 -0.00104 0.00029 -0.00262 -0.00233 1.78665 A8 1.96535 0.00009 -0.00019 0.00069 0.00050 1.96585 A9 2.00732 0.00168 0.00030 0.00274 0.00304 2.01036 A10 2.12376 -0.00085 0.00016 -0.00187 -0.00171 2.12205 A11 2.15207 -0.00083 -0.00045 -0.00088 -0.00133 2.15073 A12 1.92993 0.00027 0.00017 0.00028 0.00044 1.93037 A13 2.14463 0.00014 0.00019 0.00020 0.00039 2.14503 A14 2.20854 -0.00041 -0.00033 -0.00052 -0.00085 2.20769 A15 1.97424 0.00101 -0.00005 0.00183 0.00179 1.97602 A16 1.89723 -0.00038 0.00152 -0.00319 -0.00167 1.89556 A17 1.85717 -0.00032 -0.00086 0.00050 -0.00036 1.85681 A18 1.92478 -0.00034 -0.00130 0.00162 0.00032 1.92510 A19 1.91340 -0.00026 0.00070 -0.00151 -0.00081 1.91258 A20 1.89442 0.00027 0.00003 0.00066 0.00068 1.89511 A21 1.91870 0.00054 0.00144 -0.00269 -0.00125 1.91745 A22 1.92288 -0.00069 -0.00359 0.00508 0.00149 1.92437 A23 1.87036 -0.00032 0.00066 -0.00323 -0.00257 1.86779 A24 1.90727 -0.00015 -0.00042 0.00137 0.00094 1.90822 A25 1.91661 -0.00088 -0.00106 0.00049 -0.00057 1.91603 A26 1.92783 0.00150 0.00299 -0.00111 0.00188 1.92971 A27 1.94885 0.00036 -0.00068 0.00131 0.00064 1.94950 A28 1.93625 -0.00046 -0.00413 0.00627 0.00215 1.93840 A29 1.88068 0.00021 0.00255 -0.00284 -0.00029 1.88039 A30 1.91289 -0.00024 -0.00061 -0.00060 -0.00120 1.91169 A31 1.89693 -0.00007 0.00157 -0.00219 -0.00062 1.89631 A32 1.88652 0.00021 0.00152 -0.00228 -0.00077 1.88575 A33 1.92578 0.00012 -0.00052 0.00100 0.00048 1.92626 A34 1.92383 0.00007 0.00073 -0.00079 -0.00006 1.92377 A35 1.93218 0.00000 -0.00010 0.00002 -0.00008 1.93210 A36 1.89640 -0.00008 0.00021 -0.00042 -0.00021 1.89619 A37 1.89671 -0.00011 -0.00063 0.00056 -0.00007 1.89664 A38 1.88803 -0.00001 0.00030 -0.00038 -0.00008 1.88794 A39 1.97892 0.00037 0.00079 -0.00099 -0.00018 1.97873 A40 2.13547 0.00051 -0.00097 0.00196 0.00101 2.13648 A41 2.16828 -0.00088 0.00039 -0.00138 -0.00097 2.16731 A42 1.93073 0.00033 0.00036 0.00002 0.00038 1.93111 A43 2.10443 -0.00013 0.00071 -0.00124 -0.00053 2.10390 A44 2.24774 -0.00020 -0.00104 0.00122 0.00018 2.24792 A45 1.98995 -0.00037 0.00017 -0.00104 -0.00087 1.98909 A46 2.08779 0.00008 -0.00065 0.00129 0.00064 2.08843 A47 2.20538 0.00028 0.00047 -0.00026 0.00021 2.20559 A48 2.11473 0.00022 0.00092 -0.00111 -0.00019 2.11454 A49 2.09629 0.00004 -0.00032 0.00066 0.00033 2.09663 A50 2.07216 -0.00026 -0.00060 0.00046 -0.00014 2.07202 A51 2.11003 0.00017 0.00033 -0.00022 0.00011 2.11014 A52 2.09879 -0.00022 -0.00062 0.00047 -0.00015 2.09864 A53 2.07424 0.00005 0.00028 -0.00024 0.00004 2.07428 A54 2.09123 0.00022 0.00077 -0.00082 -0.00004 2.09118 A55 2.09799 0.00012 0.00061 -0.00057 0.00004 2.09804 A56 2.09393 -0.00033 -0.00139 0.00139 0.00000 2.09393 A57 2.09481 0.00011 0.00049 -0.00052 -0.00003 2.09478 A58 2.09652 0.00040 0.00111 -0.00111 0.00001 2.09652 A59 2.09185 -0.00051 -0.00160 0.00162 0.00002 2.09187 A60 2.09103 0.00037 0.00122 -0.00125 -0.00003 2.09100 A61 2.09394 -0.00036 -0.00140 0.00139 -0.00001 2.09393 A62 2.09821 -0.00001 0.00018 -0.00014 0.00004 2.09824 A63 2.11003 0.00001 -0.00013 0.00022 0.00009 2.11013 A64 2.08410 -0.00018 -0.00088 0.00096 0.00008 2.08418 A65 2.08901 0.00017 0.00102 -0.00119 -0.00017 2.08883 A66 2.10636 -0.00161 -0.00036 -0.00200 -0.00235 2.10401 A67 2.13821 0.00168 0.00021 0.00214 0.00235 2.14056 A68 2.03861 -0.00008 0.00009 -0.00015 -0.00005 2.03856 A69 2.09414 0.00021 0.00053 -0.00054 -0.00001 2.09413 A70 2.09042 -0.00012 -0.00044 0.00044 0.00001 2.09042 A71 2.09863 -0.00009 -0.00009 0.00010 0.00000 2.09863 A72 2.06825 0.00007 0.00102 -0.00140 -0.00039 2.06786 A73 2.07521 -0.00008 -0.00001 -0.00007 -0.00008 2.07513 A74 2.13973 0.00001 -0.00101 0.00147 0.00047 2.14019 A75 2.06094 0.00000 0.00059 -0.00095 -0.00036 2.06058 A76 2.10143 -0.00006 -0.00126 0.00180 0.00054 2.10197 A77 2.12082 0.00007 0.00067 -0.00085 -0.00018 2.12063 A78 2.08038 0.00016 0.00006 0.00019 0.00025 2.08063 A79 2.12065 -0.00003 0.00065 -0.00103 -0.00038 2.12027 A80 2.08215 -0.00013 -0.00071 0.00084 0.00013 2.08228 A81 2.07985 0.00094 0.00068 0.00033 0.00101 2.08087 A82 2.05076 -0.00063 -0.00042 -0.00030 -0.00073 2.05003 A83 2.15257 -0.00030 -0.00026 -0.00002 -0.00029 2.15228 A84 3.13426 0.00057 0.00554 0.00154 0.00708 3.14134 A85 3.14677 -0.00028 -0.00447 0.00265 -0.00182 3.14495 D1 0.00619 -0.00023 -0.00498 0.00384 -0.00113 0.00506 D2 3.11459 -0.00015 0.00383 -0.00943 -0.00560 3.10900 D3 0.00193 0.00020 0.00337 -0.00156 0.00181 0.00374 D4 -3.11621 0.00009 0.00227 -0.00172 0.00055 -3.11566 D5 1.25486 0.00008 -0.02546 0.03626 0.01080 1.26567 D6 -0.84809 0.00036 -0.02357 0.03305 0.00948 -0.83861 D7 -2.94614 -0.00087 -0.02553 0.03344 0.00791 -2.93823 D8 0.00091 0.00005 0.00129 -0.00155 -0.00026 0.00064 D9 3.11430 0.00010 -0.00101 0.00351 0.00250 3.11680 D10 -0.00225 -0.00004 -0.00075 0.00065 -0.00010 -0.00235 D11 -3.13090 -0.00007 -0.00294 0.00392 0.00099 -3.12992 D12 -3.11236 -0.00010 0.00193 -0.00516 -0.00323 -3.11559 D13 0.04217 -0.00012 -0.00026 -0.00189 -0.00215 0.04002 D14 -1.55948 -0.00003 -0.00602 0.00990 0.00388 -1.55560 D15 2.57960 -0.00001 -0.00542 0.00889 0.00347 2.58307 D16 0.54239 0.00003 -0.00576 0.00945 0.00370 0.54609 D17 1.54749 0.00004 -0.00893 0.01626 0.00734 1.55483 D18 -0.59662 0.00007 -0.00833 0.01525 0.00693 -0.58969 D19 -2.63382 0.00011 -0.00866 0.01582 0.00715 -2.62667 D20 0.00071 -0.00005 -0.00146 0.00201 0.00055 0.00125 D21 3.13339 0.00001 -0.00023 0.00061 0.00039 3.13378 D22 -0.00200 0.00003 0.00104 -0.00165 -0.00061 -0.00261 D23 -3.13453 -0.00004 -0.00022 -0.00022 -0.00044 -3.13497 D24 0.00248 0.00001 -0.00014 0.00053 0.00039 0.00287 D25 3.13055 0.00004 0.00216 -0.00288 -0.00073 3.12982 D26 -0.01256 0.00019 0.00516 -0.00503 0.00012 -0.01244 D27 -3.12024 0.00008 -0.00382 0.00845 0.00464 -3.11560 D28 0.01430 -0.00004 -0.00252 0.00384 0.00132 0.01562 D29 -3.13878 -0.00007 -0.00286 0.00316 0.00030 -3.13848 D30 0.94038 0.00000 -0.01235 0.01086 -0.00149 0.93890 D31 3.05274 -0.00060 -0.01614 0.01630 0.00017 3.05291 D32 -1.11329 0.00060 -0.01338 0.01611 0.00273 -1.11056 D33 3.06913 -0.00003 -0.01137 0.00921 -0.00216 3.06697 D34 -1.10170 -0.00064 -0.01516 0.01466 -0.00050 -1.10220 D35 1.01545 0.00057 -0.01241 0.01447 0.00206 1.01752 D36 -1.12916 -0.00007 -0.01171 0.01008 -0.00163 -1.13079 D37 0.98320 -0.00067 -0.01550 0.01553 0.00003 0.98323 D38 3.10035 0.00053 -0.01274 0.01533 0.00259 3.10294 D39 -1.05854 0.00011 0.00430 -0.02218 -0.01789 -1.07643 D40 1.08084 -0.00027 0.00011 -0.01754 -0.01744 1.06340 D41 -3.14044 -0.00015 0.00114 -0.01846 -0.01732 3.12542 D42 3.11483 -0.00003 0.00502 -0.02291 -0.01789 3.09694 D43 -1.02898 -0.00041 0.00084 -0.01827 -0.01743 -1.04641 D44 1.03293 -0.00029 0.00186 -0.01918 -0.01732 1.01561 D45 1.00449 0.00021 0.00472 -0.02370 -0.01897 0.98552 D46 -3.13931 -0.00017 0.00054 -0.01906 -0.01852 3.12535 D47 -1.07741 -0.00005 0.00156 -0.01997 -0.01841 -1.09581 D48 -0.05620 0.00058 0.03068 0.02384 0.05452 -0.00168 D49 3.09045 0.00108 0.03761 0.02427 0.06188 -3.13085 D50 2.02732 0.00055 0.03221 0.01898 0.05120 2.07852 D51 -1.10921 0.00105 0.03914 0.01942 0.05856 -1.05065 D52 -2.15110 0.00075 0.03291 0.02029 0.05320 -2.09789 D53 0.99555 0.00125 0.03983 0.02073 0.06057 1.05612 D54 1.01613 -0.00035 -0.00571 0.00518 -0.00053 1.01560 D55 3.11071 -0.00033 -0.00531 0.00479 -0.00052 3.11019 D56 -1.08423 -0.00030 -0.00453 0.00382 -0.00071 -1.08493 D57 -1.13655 0.00015 0.00043 -0.00330 -0.00287 -1.13942 D58 0.95802 0.00018 0.00084 -0.00369 -0.00285 0.95517 D59 3.04627 0.00021 0.00162 -0.00466 -0.00304 3.04323 D60 3.08838 0.00007 -0.00197 0.00107 -0.00090 3.08749 D61 -1.10022 0.00010 -0.00156 0.00068 -0.00089 -1.10111 D62 0.98802 0.00013 -0.00078 -0.00030 -0.00108 0.98695 D63 2.38379 -0.00008 -0.00048 -0.00527 -0.00575 2.37804 D64 -0.79465 0.00003 0.00930 -0.01999 -0.01068 -0.80533 D65 -1.73930 -0.00011 -0.00455 0.00026 -0.00430 -1.74359 D66 1.36544 0.00001 0.00523 -0.01446 -0.00923 1.35622 D67 0.32543 -0.00020 -0.00212 -0.00404 -0.00616 0.31927 D68 -2.85301 -0.00008 0.00766 -0.01875 -0.01109 -2.86410 D69 -0.00931 -0.00014 -0.00130 -0.00085 -0.00215 -0.01145 D70 -3.13851 -0.00010 -0.00093 -0.00012 -0.00105 -3.13955 D71 3.10639 -0.00001 -0.00006 -0.00072 -0.00077 3.10562 D72 -0.02281 0.00002 0.00031 0.00001 0.00033 -0.02248 D73 2.87982 0.00002 0.00323 -0.00453 -0.00130 2.87852 D74 -0.26371 0.00002 0.00275 -0.00399 -0.00124 -0.26495 D75 -0.27479 -0.00002 0.00284 -0.00531 -0.00247 -0.27726 D76 2.86486 -0.00002 0.00236 -0.00477 -0.00240 2.86245 D77 3.13015 -0.00001 -0.00107 0.00143 0.00036 3.13051 D78 -0.02875 -0.00003 -0.00164 0.00197 0.00033 -0.02843 D79 -0.00952 0.00000 -0.00060 0.00089 0.00029 -0.00923 D80 3.11476 -0.00002 -0.00118 0.00144 0.00026 3.11502 D81 -3.13322 0.00001 0.00114 -0.00149 -0.00034 -3.13356 D82 -0.00151 0.00005 0.00221 -0.00258 -0.00037 -0.00188 D83 0.00648 0.00001 0.00068 -0.00096 -0.00028 0.00620 D84 3.13818 0.00004 0.00174 -0.00205 -0.00031 3.13787 D85 0.00615 -0.00001 -0.00010 0.00004 -0.00006 0.00609 D86 3.13885 -0.00001 -0.00009 -0.00004 -0.00013 3.13872 D87 -3.11837 0.00001 0.00048 -0.00051 -0.00003 -3.11840 D88 0.01433 0.00001 0.00049 -0.00059 -0.00010 0.01423 D89 3.13913 0.00001 0.00090 -0.00128 -0.00038 3.13875 D90 0.00038 0.00002 0.00074 -0.00092 -0.00018 0.00020 D91 0.00641 0.00001 0.00088 -0.00119 -0.00031 0.00610 D92 -3.13234 0.00002 0.00072 -0.00083 -0.00011 -3.13245 D93 3.14106 -0.00001 -0.00082 0.00121 0.00039 3.14145 D94 0.00357 -0.00003 -0.00129 0.00156 0.00027 0.00385 D95 -0.00338 -0.00001 -0.00066 0.00085 0.00019 -0.00318 D96 -3.14086 -0.00003 -0.00112 0.00120 0.00007 -3.14079 D97 -0.00012 0.00000 -0.00006 0.00010 0.00004 -0.00008 D98 -3.13180 -0.00003 -0.00111 0.00118 0.00007 -3.13173 D99 3.13736 0.00002 0.00041 -0.00025 0.00016 3.13752 D100 0.00568 -0.00001 -0.00065 0.00083 0.00018 0.00587 D101 -3.13142 0.00010 0.00234 -0.00010 0.00223 -3.12919 D102 0.00929 0.00025 0.00194 0.00271 0.00464 0.01393 D103 0.00540 -0.00037 -0.00421 -0.00051 -0.00471 0.00069 D104 -3.13708 -0.00022 -0.00461 0.00231 -0.00230 -3.13938 D105 -0.01333 0.00053 0.00136 0.00305 0.00440 -0.00893 D106 3.13183 -0.00016 -0.00314 0.00057 -0.00257 3.12926 D107 3.13313 0.00102 0.00804 0.00347 0.01152 -3.13854 D108 -0.00489 0.00033 0.00354 0.00100 0.00454 -0.00035 D109 3.13902 0.00016 0.00188 -0.00011 0.00177 3.14079 D110 -0.00240 0.00015 0.00209 -0.00043 0.00167 -0.00073 D111 -0.00168 0.00001 0.00229 -0.00294 -0.00065 -0.00233 D112 3.14009 0.00000 0.00250 -0.00325 -0.00076 3.13933 D113 3.14026 0.00013 0.00120 0.00058 0.00177 -3.14115 D114 0.00106 -0.00008 -0.00083 0.00021 -0.00062 0.00045 D115 -0.00151 0.00014 0.00098 0.00089 0.00187 0.00037 D116 -3.14071 -0.00007 -0.00104 0.00053 -0.00051 -3.14122 D117 0.00213 -0.00019 -0.00173 -0.00041 -0.00214 -0.00001 D118 -3.13717 -0.00033 -0.00265 -0.00129 -0.00394 -3.14111 D119 3.14130 0.00002 0.00032 -0.00004 0.00028 3.14158 D120 0.00200 -0.00012 -0.00060 -0.00092 -0.00152 0.00048 D121 -3.13695 -0.00074 -0.00500 -0.00299 -0.00798 3.13825 D122 0.00113 -0.00005 -0.00057 -0.00055 -0.00112 0.00001 D123 0.00240 -0.00059 -0.00410 -0.00212 -0.00622 -0.00382 D124 3.14048 0.00009 0.00033 0.00032 0.00064 3.14112 Item Value Threshold Converged? Maximum Force 0.001683 0.000002 NO RMS Force 0.000442 0.000001 NO Maximum Displacement 0.260044 0.000006 NO RMS Displacement 0.042876 0.000004 NO Predicted change in Energy=-1.985537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981570 7.950179 6.708272 2 9 0 -1.986751 10.839414 2.784358 3 9 0 2.383865 9.319899 -0.079557 4 8 0 1.104986 8.442203 4.476441 5 7 0 1.119299 11.263277 5.066630 6 7 0 2.153130 11.004026 5.914647 7 7 0 2.676466 12.720703 4.524198 8 7 0 -0.486823 7.369735 6.513458 9 7 0 3.758241 4.160480 12.017067 10 6 0 3.055685 11.901552 5.546841 11 6 0 1.454292 12.285204 4.249702 12 6 0 -0.097957 10.467310 5.107034 13 6 0 -0.043766 9.210557 4.178363 14 6 0 -1.347465 8.348394 4.389898 15 6 0 -1.380379 7.124397 3.451305 16 6 0 -1.467622 7.888310 5.824830 17 6 0 -2.194622 7.236876 8.069406 18 6 0 -0.870194 7.001731 7.794448 19 6 0 2.975962 4.645568 11.303959 20 6 0 0.119061 6.402486 8.707895 21 6 0 -0.130534 6.305809 10.089268 22 6 0 0.799017 5.728790 10.942716 23 6 0 2.012259 5.238599 10.426903 24 6 0 2.277243 5.335738 9.050213 25 6 0 1.337703 5.912062 8.205395 26 6 0 0.078592 9.651210 2.716302 27 6 0 1.189970 9.278624 1.951649 28 6 0 1.296070 9.697053 0.631421 29 6 0 0.331970 10.484765 0.015820 30 6 0 -0.781367 10.863747 0.764613 31 6 0 -0.885034 10.444752 2.083891 32 1 0 4.016374 11.972791 6.037995 33 1 0 0.786822 12.677213 3.496520 34 1 0 0.935260 8.011201 5.336529 35 1 0 -2.206613 8.983832 4.165352 36 1 0 -2.747879 7.016878 8.969838 37 1 0 -1.050890 6.698084 10.506566 38 1 0 0.596273 5.662544 12.005466 39 1 0 3.211445 4.957859 8.650473 40 1 0 1.540065 5.977583 7.143507 41 1 0 1.963154 8.663735 2.392045 42 1 0 0.450651 10.790739 -1.016783 43 1 0 -1.567053 11.477256 0.339638 44 1 0 -0.939051 11.103980 4.833008 45 1 0 -0.224415 10.151410 6.141926 46 1 0 -0.502267 6.496659 3.614618 47 1 0 -2.275915 6.528005 3.639767 48 1 0 -1.395052 7.439791 2.406104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.973373 0.000000 3 F 8.760060 5.441803 0.000000 4 O 4.682211 4.262464 4.812796 0.000000 5 N 5.521661 3.877625 5.644386 2.882184 0.000000 6 N 6.026688 5.192727 6.230570 3.119292 1.362039 7 N 7.716310 5.320891 5.731112 4.558222 2.200702 8 N 2.568780 5.309863 7.450627 2.798836 4.453382 9 N 9.379242 12.761505 13.222588 9.068294 10.282136 10 C 7.308264 5.846846 6.226767 4.113159 2.094657 11 C 6.671872 4.009777 5.329129 3.865498 1.350528 12 C 4.149113 3.016758 5.863166 2.438397 1.454960 13 C 4.076725 2.893375 4.902574 1.413806 2.520992 14 C 2.864216 3.031770 5.902768 2.455770 3.878071 15 C 3.722037 3.822808 5.608632 2.994087 5.097842 16 C 1.753949 4.268838 7.193413 2.956901 4.319425 17 C 1.726493 6.399471 9.576384 5.024900 6.017528 18 C 2.556803 6.409018 8.829652 4.121342 5.436897 19 C 8.217845 11.643704 12.320080 8.033056 9.281462 20 C 4.000970 7.694742 9.532048 4.799760 6.155207 21 C 4.718421 8.795501 10.900090 6.131437 7.166971 22 C 6.095730 10.021865 11.700355 7.019184 8.078460 23 C 6.791113 10.284440 11.277447 6.818667 8.113362 24 C 6.322587 9.366591 9.961807 5.651876 7.235018 25 C 5.005139 8.044777 9.019326 4.512302 6.207660 26 C 5.309795 2.383716 3.638802 2.369234 3.034118 27 C 6.464671 3.636073 2.356456 2.661089 3.694178 28 C 7.633996 4.088648 1.353157 4.049116 4.706951 29 C 7.886228 3.628643 2.361416 4.966564 5.170750 30 C 6.975446 2.352214 3.621434 4.816624 4.720118 31 C 5.657142 1.363889 4.078174 3.700632 3.685657 32 H 8.099500 6.921575 6.864937 4.835254 3.136878 33 H 6.845508 3.402556 5.158529 4.358530 2.138925 34 H 4.150537 4.801095 5.757181 0.976893 3.268442 35 H 2.852269 2.323504 6.261364 3.369989 4.131569 36 H 2.457711 7.311036 10.655057 6.088245 6.944206 37 H 4.440980 8.812431 11.434048 6.637180 7.425874 38 H 6.789293 10.885808 12.752235 8.041859 8.932480 39 H 7.146996 9.799246 9.794167 5.830983 7.548463 40 H 4.952348 7.421456 8.003482 3.657443 5.694649 41 H 6.602217 4.526504 2.591596 2.265002 3.824019 42 H 8.917702 4.515748 2.603666 6.009933 6.138266 43 H 7.416241 2.561181 4.521025 5.784849 5.441207 44 H 4.199400 2.316168 6.193385 3.374950 2.077681 45 H 3.573244 3.853886 6.797160 2.731764 2.048921 46 H 4.222601 4.663962 5.472419 2.666673 5.240083 47 H 3.454888 4.404951 6.583433 3.974251 5.998852 48 H 4.613696 3.471401 4.898319 3.397252 5.293337 6 7 8 9 10 6 N 0.000000 7 N 2.270288 0.000000 8 N 4.531666 6.526592 0.000000 9 N 9.308600 11.427630 7.655690 0.000000 10 C 1.324930 1.364043 5.832758 10.113436 0.000000 11 C 2.214008 1.326166 5.749291 11.473939 2.096239 12 C 2.451060 3.621449 3.424065 10.119038 3.492268 13 C 3.325292 4.454255 3.006260 10.069946 4.326752 14 C 4.650958 5.943664 2.491583 10.088635 5.775048 15 C 5.797005 6.994836 3.199284 10.419333 6.847711 16 C 4.777614 6.497471 1.305793 8.919090 6.053403 17 C 6.143073 8.146677 2.314131 7.777198 7.462456 18 C 5.356538 7.481976 1.386843 6.879363 6.668771 19 C 8.375663 10.548111 6.508522 1.164386 9.262832 20 C 5.754462 7.997718 2.473503 5.405631 6.989688 21 C 6.686990 8.944279 3.747706 4.841634 7.880227 22 C 7.412369 9.675176 4.895345 3.517220 8.503587 23 C 7.322598 9.553270 5.109031 2.596038 8.324583 24 C 6.478941 8.670749 4.267590 3.518069 7.482613 25 C 5.642743 7.855004 2.883809 4.843128 6.774463 26 C 4.045149 4.408993 4.465783 11.410178 4.683916 27 C 4.428323 4.547041 5.221647 11.580330 4.825562 28 C 5.509557 5.118757 6.572175 12.897631 5.667223 29 C 6.195355 5.551717 7.252113 13.991635 6.325987 30 C 5.929064 5.435014 6.733803 13.862163 6.218498 31 C 4.921171 4.880505 5.406974 12.638041 5.444589 32 H 2.103663 2.155529 6.457009 9.841145 1.081310 33 H 3.242482 2.151457 6.236458 12.408215 3.154870 34 H 3.282443 5.086363 1.954216 8.211387 4.435681 35 H 5.113568 6.159337 3.328151 10.976959 6.173604 36 H 7.017936 9.039958 3.357184 7.731378 8.322157 37 H 7.063469 9.271129 4.088299 5.643474 8.278823 38 H 8.249443 10.493530 5.852328 3.500625 9.310626 39 H 6.720187 8.807615 4.905217 3.502678 7.607342 40 H 5.210670 7.322694 2.538370 5.654534 6.319798 41 H 4.233412 4.638306 4.966172 10.776951 4.650787 42 H 7.140634 6.275467 8.323861 14.992723 7.148515 43 H 6.718961 6.088034 7.493643 14.773500 6.976008 44 H 3.277425 3.972546 4.119831 11.040265 4.135649 45 H 2.536006 4.199216 2.818619 9.288169 3.765126 46 H 5.714685 7.047723 3.027503 9.706226 6.753175 47 H 6.695243 7.978584 3.488189 10.592231 7.806273 48 H 6.132149 6.996543 4.207155 11.387753 7.041349 11 12 13 14 15 11 C 0.000000 12 C 2.539533 0.000000 13 C 3.420923 1.563584 0.000000 14 C 4.834042 2.562296 1.577246 0.000000 15 C 5.941946 3.944758 2.582094 1.542792 0.000000 16 C 5.509200 3.007068 2.546872 1.511670 2.494954 17 C 7.306868 4.858741 4.864342 3.935979 4.690682 18 C 6.773739 4.452952 4.317171 3.692187 4.374725 19 C 10.509141 9.041213 8.985099 8.955846 9.315926 20 C 7.500979 5.434711 5.331832 4.958059 5.513729 21 C 8.506784 6.491673 6.586645 6.175427 6.804025 22 C 9.392144 7.570556 7.654375 7.376255 7.925826 23 C 9.387426 7.751996 7.684266 7.576543 7.982806 24 C 8.486296 6.893712 6.643510 6.628207 6.922807 25 C 7.501868 5.693087 5.385677 5.263445 5.608841 26 C 3.343918 2.532348 1.531916 2.555756 3.008922 27 C 3.793473 3.609458 2.546565 3.639912 3.673739 28 C 4.451462 4.750550 3.822648 4.788873 4.661940 29 C 4.735710 5.109365 4.369387 5.149479 5.101644 30 C 4.377734 4.413710 3.864037 4.448613 4.643260 31 C 3.681093 3.124003 2.572505 3.150592 3.624907 32 H 3.140041 4.478937 5.250990 6.680063 7.702132 33 H 1.080033 2.874067 3.629392 4.908358 5.960920 34 H 4.440460 2.674449 1.933467 2.494121 3.114911 35 H 4.930354 2.744796 2.174737 1.091942 2.156391 36 H 8.227586 5.817974 5.923064 4.970910 5.686459 37 H 8.754438 6.653577 6.882803 6.342327 7.075804 38 H 10.234631 8.435407 8.617516 8.305949 8.900440 39 H 8.726072 7.339083 6.977220 7.101540 7.267054 40 H 6.940284 5.194996 4.663981 4.641221 4.845258 41 H 4.101813 3.856453 2.741837 3.879568 3.830249 42 H 5.565662 6.156843 5.452611 6.199231 6.062883 43 H 5.006985 5.089823 4.711065 5.122753 5.353943 44 H 2.731963 1.089898 2.194345 2.820710 4.235677 45 H 3.309326 1.089397 2.184815 2.753491 4.211710 46 H 6.143183 4.261085 2.809497 2.178150 1.091699 47 H 6.887075 4.734395 3.531099 2.176817 1.092330 48 H 5.915711 4.259502 2.846487 2.182490 1.091849 16 17 18 19 20 16 C 0.000000 17 C 2.447656 0.000000 18 C 2.241057 1.372954 0.000000 19 C 7.764127 6.626624 5.714988 0.000000 20 C 3.610720 2.541063 1.473807 4.241249 0.000000 21 C 4.741049 3.034334 2.509503 3.725881 1.407067 22 C 5.999494 4.414986 3.783945 2.458243 2.431179 23 C 6.348985 5.220033 4.283339 1.431655 2.809594 24 C 5.562619 4.957204 3.776087 2.458438 2.431641 25 C 4.176421 3.775042 2.496210 3.726794 1.406452 26 C 3.893782 6.297002 5.805815 10.353697 6.815792 27 C 4.898704 7.283622 6.600516 10.588705 7.420638 28 C 6.154758 8.576773 7.954019 11.926551 8.801645 29 C 6.612466 9.043932 8.607193 12.981102 9.605337 30 C 5.910158 8.277166 8.021323 12.800823 9.154744 31 C 4.568307 6.916060 6.668214 11.556274 7.824676 32 H 6.841245 8.070439 7.188540 9.083007 7.303814 33 H 5.782485 7.706981 7.309513 11.412964 8.183919 34 H 2.455072 4.226625 3.212485 7.148579 3.823644 35 H 2.121354 4.277106 4.345696 9.830530 5.718986 36 H 3.505642 1.079476 2.215281 6.620694 2.943712 37 H 4.848603 2.745571 2.735039 4.589575 2.165960 38 H 6.885779 5.075448 4.655816 2.681282 3.413095 39 H 6.202053 5.895516 4.644347 2.682157 3.413660 40 H 3.799469 4.048579 2.698509 4.598415 2.155714 41 H 4.914826 7.180213 6.322663 9.828206 6.957289 42 H 7.675385 10.108722 9.681890 13.997893 10.674084 43 H 6.555742 8.838777 8.722965 13.694060 9.930961 44 H 3.406411 5.196655 5.059972 9.945432 6.183720 45 H 2.601488 4.011410 3.615016 8.197761 4.555942 46 H 2.784536 4.822564 4.226280 8.640057 5.131899 47 H 2.697826 4.486737 4.411557 9.479747 5.606923 48 H 3.448786 5.723066 5.431540 10.299771 6.563620 21 22 23 24 25 21 C 0.000000 22 C 1.387583 0.000000 23 C 2.417539 1.406523 0.000000 24 C 2.796080 2.433354 1.405322 0.000000 25 C 2.420689 2.795836 2.417370 1.388741 0.000000 26 C 8.099140 9.142115 9.091951 7.973443 6.759935 27 C 8.763687 9.674371 9.424855 8.192565 7.103865 28 C 10.148232 11.059701 10.786205 9.532042 8.467171 29 C 10.915675 11.926210 11.778637 10.579075 9.433465 30 C 10.399403 11.509091 11.524169 10.419460 9.185580 31 C 9.043572 10.176203 10.252033 9.199547 7.934649 32 H 8.107056 8.567101 8.284221 7.493231 6.971752 33 H 9.214156 10.184624 10.240355 9.325348 8.261007 34 H 5.160699 6.054527 5.895690 4.769745 3.577533 35 H 6.824566 8.097022 8.428088 7.568052 6.190306 36 H 2.934150 4.258155 5.286230 5.299485 4.300810 37 H 1.084008 2.133521 3.394013 3.879874 3.408605 38 H 2.147987 1.083942 2.162546 3.415550 3.879757 39 H 3.880196 3.415922 2.161612 1.084120 2.149304 40 H 3.402373 3.878794 3.398493 2.142644 1.082982 41 H 8.318088 9.114992 8.734581 7.450195 6.462037 42 H 11.991529 12.991317 12.814946 11.594735 10.470765 43 H 11.129364 12.290989 12.388916 11.330091 10.063753 44 H 7.162711 8.321182 8.625809 7.835942 6.596409 45 H 5.511713 6.607160 6.891984 6.156876 4.966909 46 H 6.488121 7.482245 7.369721 6.214427 4.980209 47 H 6.800595 7.964108 8.131188 7.171169 5.855133 48 H 7.868668 8.978598 8.988228 7.877625 6.590424 26 27 28 29 30 26 C 0.000000 27 C 1.399527 0.000000 28 C 2.414764 1.389008 0.000000 29 C 2.837538 2.436878 1.388864 0.000000 30 C 2.453338 2.794251 2.386348 1.394216 0.000000 31 C 1.399367 2.383901 2.725057 2.399920 1.388091 32 H 5.650620 5.652019 6.466072 7.214960 7.215044 33 H 3.204219 3.754938 4.165270 4.138719 3.634720 34 H 3.207662 3.623348 5.011020 5.898510 5.655638 35 H 2.786988 4.064992 5.026544 5.090758 4.138893 36 H 7.350874 8.359253 9.647075 10.083955 9.273148 37 H 8.407430 9.212342 10.583975 11.238639 10.598633 38 H 10.122549 10.700829 12.088667 12.925760 12.462230 39 H 8.188815 8.223722 9.509670 10.648723 10.630562 40 H 5.935620 6.162372 7.503417 8.519278 8.363847 41 H 2.152167 1.081596 2.147684 3.409305 3.875692 42 H 3.920827 3.412430 2.151152 1.083501 2.167158 43 H 3.419229 3.877337 3.384040 2.167068 1.083651 44 H 2.761627 4.020807 4.962715 5.020381 4.078531 45 H 3.475185 4.507844 5.734455 6.160346 5.452808 46 H 3.331000 3.656290 4.730328 5.436201 5.222248 47 H 4.018818 4.735822 5.643765 5.965736 5.412840 48 H 2.675486 3.204712 3.935336 4.238859 3.846371 31 32 33 34 35 31 C 0.000000 32 H 6.480250 0.000000 33 H 3.126420 4.169570 0.000000 34 H 4.451437 5.067496 5.017901 0.000000 35 H 2.865893 7.153058 4.800943 3.491279 0.000000 36 H 7.914340 8.883236 8.630800 5.268313 5.219670 37 H 9.219896 8.571337 9.395100 5.691955 6.838956 38 H 11.113120 9.334185 11.029236 7.078547 8.964067 39 H 9.487209 7.528759 9.593250 5.048380 8.104326 40 H 7.171919 6.580029 7.665046 2.786855 5.651949 41 H 3.373301 5.334652 4.325694 3.186275 4.542470 42 H 3.393810 7.992592 4.903234 6.951636 6.097581 43 H 2.138605 7.993215 4.116616 6.576019 4.611105 44 H 2.827569 5.173303 2.690706 3.651281 2.558810 45 H 4.121907 4.616548 3.794793 2.563982 3.033017 46 H 4.251714 7.501926 6.314661 2.706529 3.064984 47 H 4.438041 8.659682 6.871218 3.923074 2.512395 48 H 3.064920 7.938656 5.777558 3.787381 2.477428 36 37 38 39 40 36 H 0.000000 37 H 2.311478 0.000000 38 H 4.715147 2.456052 0.000000 39 H 6.313088 4.963966 4.311807 0.000000 40 H 4.775152 4.306081 4.962724 2.470687 0.000000 41 H 8.256713 8.876581 10.163334 7.379679 5.474560 42 H 11.144740 12.320391 13.996377 11.623266 9.536437 43 H 9.786198 11.246036 13.212963 11.593384 9.284030 44 H 6.090125 7.184266 9.132940 8.341130 6.145272 45 H 4.918358 5.626598 7.429976 6.713487 4.640839 46 H 5.830247 6.916683 8.503462 6.443555 4.110185 47 H 5.373211 6.977287 8.887260 7.594975 5.209689 48 H 6.715028 8.141625 9.963520 8.146898 5.761593 41 42 43 44 45 41 H 0.000000 42 H 4.293242 0.000000 43 H 4.958895 2.526324 0.000000 44 H 4.509533 6.020752 4.552372 0.000000 45 H 4.589143 7.218835 6.101400 1.769565 0.000000 46 H 3.502742 6.387257 6.055213 4.785673 4.452156 47 H 4.907938 6.876665 5.990695 4.914324 4.857830 48 H 3.574323 5.133384 4.538831 4.418607 4.762314 46 47 48 46 H 0.000000 47 H 1.774103 0.000000 48 H 1.773998 1.768954 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): 0.2267435 0.0710755 0.0646334 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 3101.6190900752 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.043833 -0.002175 0.007024 Rot= 0.999999 0.000153 -0.000661 0.000979 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3278 440. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 2831 2707. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44036212 A.U. after 10 cycles NFock= 10 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 -0.000192075 0.000520749 -0.000174764 2 9 -0.000417132 -0.000085440 0.000253829 3 9 -0.000635412 0.000220298 0.000300732 4 8 -0.000755785 0.000563647 -0.000452132 5 7 -0.000247164 -0.000901998 0.000679655 6 7 -0.000018200 -0.000374252 0.000057765 7 7 -0.000574211 -0.000267447 -0.000206811 8 7 0.000151762 0.000479049 0.000141344 9 7 -0.000380163 0.000335848 -0.000350672 10 6 -0.000896755 0.000257270 -0.000486102 11 6 0.001108423 0.000668454 0.000488990 12 6 0.000730330 -0.000174890 -0.000298666 13 6 0.000299357 0.000201903 -0.000001787 14 6 0.000598647 0.000220255 0.000110773 15 6 0.000073295 0.000081336 0.000310402 16 6 -0.000193172 -0.000478443 -0.000039279 17 6 0.000059780 -0.000013565 -0.000327231 18 6 0.000320431 -0.000046905 -0.000295189 19 6 0.000629292 -0.000614279 0.000618764 20 6 0.000182172 -0.000008292 0.000020090 21 6 0.000377173 -0.000153632 -0.000534268 22 6 0.000313685 -0.000040862 -0.000654809 23 6 0.000070903 0.000054343 0.000119942 24 6 -0.000637399 0.000190352 0.000464069 25 6 -0.000480878 0.000093727 0.000170527 26 6 -0.000210491 -0.000024772 -0.000307426 27 6 -0.000135482 -0.000077617 -0.000040237 28 6 0.000675444 -0.000173283 -0.000457776 29 6 0.000137502 -0.000131292 0.000079899 30 6 0.000099334 -0.000133230 0.000185714 31 6 0.000225393 -0.000027186 -0.000047999 32 1 0.000117682 0.000018769 0.000028880 33 1 0.000003500 0.000186628 -0.000346651 34 1 0.000330018 -0.000767104 0.000855392 35 1 -0.000350565 0.000464282 -0.000279451 36 1 -0.000069355 -0.000074928 0.000181881 37 1 -0.000311871 0.000204128 0.000030823 38 1 0.000143333 -0.000091195 0.000248241 39 1 0.000201439 -0.000078940 0.000092440 40 1 -0.000082397 0.000182803 -0.000270911 41 1 0.000082910 0.000089837 0.000070884 42 1 0.000105994 0.000019796 -0.000167041 43 1 -0.000230843 0.000134994 -0.000033094 44 1 -0.000175187 0.000311171 -0.000230364 45 1 -0.000006952 -0.000289398 0.000571757 46 1 0.000285720 -0.000170449 0.000011269 47 1 -0.000361237 -0.000361502 0.000127162 48 1 0.000039207 0.000061261 -0.000218563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001108423 RMS 0.000348236 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 0.001100534 RMS 0.000265169 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.48D-04 DEPred=-1.99D-04 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 4.2426D-01 4.6282D-01 Trust test= 7.44D-01 RLast= 1.54D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00225 0.00231 0.00309 0.00615 0.00659 Eigenvalues --- 0.00927 0.01104 0.01157 0.01278 0.01486 Eigenvalues --- 0.01600 0.01621 0.01669 0.01725 0.01738 Eigenvalues --- 0.01926 0.02020 0.02023 0.02085 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02457 0.02490 0.02867 0.04166 0.04361 Eigenvalues --- 0.04661 0.05257 0.05368 0.05509 0.05563 Eigenvalues --- 0.05842 0.06698 0.07630 0.09647 0.12717 Eigenvalues --- 0.15721 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16296 0.17284 Eigenvalues --- 0.17550 0.18001 0.20021 0.21768 0.22034 Eigenvalues --- 0.22389 0.22677 0.23094 0.23530 0.23710 Eigenvalues --- 0.23757 0.24297 0.24611 0.24947 0.24994 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25247 Eigenvalues --- 0.25693 0.26229 0.26820 0.28244 0.28941 Eigenvalues --- 0.29231 0.30421 0.32125 0.34032 0.34361 Eigenvalues --- 0.34456 0.34498 0.34615 0.34849 0.35144 Eigenvalues --- 0.35349 0.35376 0.35390 0.35449 0.35466 Eigenvalues --- 0.35502 0.35683 0.35766 0.35878 0.35948 Eigenvalues --- 0.36498 0.38176 0.40686 0.41165 0.41868 Eigenvalues --- 0.42347 0.42755 0.43459 0.44761 0.45088 Eigenvalues --- 0.45956 0.46077 0.46139 0.46417 0.46540 Eigenvalues --- 0.47230 0.47516 0.47714 0.48728 0.50406 Eigenvalues --- 0.51652 0.52549 0.52700 0.54783 0.58612 Eigenvalues --- 0.61674 0.63483 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.48154416D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.55767 0.17054 0.20069 0.07111 Iteration 1 RMS(Cart)= 0.04437049 RMS(Int)= 0.00019040 Iteration 2 RMS(Cart)= 0.00053949 RMS(Int)= 0.00000225 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31448 -0.00011 0.00150 -0.00261 -0.00111 3.31337 R2 3.26260 0.00023 0.00044 -0.00017 0.00026 3.26286 R3 2.57738 0.00044 0.00056 -0.00039 0.00016 2.57754 R4 2.55710 -0.00073 -0.00181 0.00206 0.00024 2.55734 R5 2.67171 -0.00015 -0.00124 0.00170 0.00046 2.67217 R6 1.84606 0.00103 -0.00004 0.00131 0.00127 1.84733 R7 2.57388 -0.00038 0.00042 -0.00116 -0.00074 2.57314 R8 2.55213 0.00066 0.00091 -0.00059 0.00031 2.55244 R9 2.74948 -0.00066 -0.00175 0.00170 -0.00006 2.74942 R10 2.50375 -0.00001 -0.00025 0.00037 0.00012 2.50387 R11 2.57767 -0.00029 -0.00011 -0.00019 -0.00030 2.57736 R12 2.50609 -0.00108 -0.00112 0.00055 -0.00057 2.50552 R13 2.46759 -0.00027 -0.00078 0.00100 0.00022 2.46781 R14 2.62075 -0.00054 -0.00025 -0.00024 -0.00050 2.62026 R15 2.20037 -0.00061 -0.00024 0.00009 -0.00015 2.20022 R16 2.04338 0.00012 0.00021 -0.00018 0.00003 2.04341 R17 2.04097 0.00031 0.00040 -0.00012 0.00028 2.04125 R18 2.95475 -0.00030 0.00007 -0.00072 -0.00064 2.95410 R19 2.05961 0.00038 0.00048 0.00001 0.00049 2.06010 R20 2.05866 0.00063 0.00056 0.00009 0.00066 2.05932 R21 2.98056 -0.00080 -0.00108 0.00041 -0.00067 2.97989 R22 2.89490 0.00008 0.00026 -0.00028 -0.00001 2.89489 R23 2.91545 0.00017 0.00005 0.00031 0.00037 2.91582 R24 2.85664 -0.00068 -0.00063 -0.00012 -0.00075 2.85589 R25 2.06347 0.00060 0.00064 -0.00022 0.00042 2.06389 R26 2.06301 0.00033 0.00026 0.00015 0.00041 2.06342 R27 2.06421 0.00051 0.00054 0.00005 0.00059 2.06480 R28 2.06330 0.00023 0.00048 -0.00035 0.00013 2.06343 R29 2.59451 0.00023 0.00013 0.00006 0.00018 2.59469 R30 2.03991 0.00020 0.00025 -0.00007 0.00018 2.04009 R31 2.78509 -0.00004 -0.00008 0.00010 0.00002 2.78512 R32 2.70544 0.00045 0.00029 0.00021 0.00049 2.70593 R33 2.65897 -0.00038 -0.00026 -0.00009 -0.00035 2.65862 R34 2.65781 -0.00056 -0.00025 -0.00035 -0.00060 2.65721 R35 2.62215 0.00031 -0.00003 0.00046 0.00043 2.62258 R36 2.04848 0.00035 0.00044 -0.00010 0.00034 2.04882 R37 2.65794 -0.00040 -0.00012 -0.00036 -0.00048 2.65747 R38 2.04835 0.00022 0.00034 -0.00016 0.00018 2.04853 R39 2.65567 -0.00026 -0.00018 -0.00007 -0.00025 2.65542 R40 2.62434 0.00034 0.00000 0.00044 0.00045 2.62479 R41 2.04869 0.00017 0.00031 -0.00022 0.00009 2.04878 R42 2.04654 0.00026 0.00023 0.00006 0.00029 2.04683 R43 2.64472 0.00004 0.00011 -0.00016 -0.00005 2.64467 R44 2.64442 -0.00014 -0.00027 0.00040 0.00013 2.64455 R45 2.62484 0.00010 0.00033 -0.00043 -0.00009 2.62475 R46 2.04392 0.00004 0.00006 0.00002 0.00008 2.04400 R47 2.62457 -0.00006 0.00032 -0.00059 -0.00027 2.62430 R48 2.63469 0.00028 -0.00004 0.00042 0.00038 2.63507 R49 2.04752 0.00018 0.00027 -0.00013 0.00014 2.04766 R50 2.62311 -0.00002 -0.00003 0.00002 0.00000 2.62311 R51 2.04780 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0.00005 -0.00444 -0.00439 0.98256 D63 2.37804 -0.00026 0.00168 -0.00663 -0.00495 2.37310 D64 -0.80533 0.00003 0.00799 -0.00461 0.00338 -0.80195 D65 -1.74359 -0.00008 -0.00066 -0.00423 -0.00490 -1.74849 D66 1.35622 0.00021 0.00565 -0.00221 0.00343 1.35965 D67 0.31927 0.00003 0.00110 -0.00495 -0.00385 0.31543 D68 -2.86410 0.00032 0.00741 -0.00293 0.00448 -2.85962 D69 -0.01145 -0.00007 0.00035 -0.00361 -0.00326 -0.01472 D70 -3.13955 -0.00007 0.00012 -0.00278 -0.00266 3.14097 D71 3.10562 0.00001 0.00023 -0.00031 -0.00008 3.10554 D72 -0.02248 0.00002 0.00000 0.00052 0.00052 -0.02196 D73 2.87852 0.00001 0.00220 -0.00256 -0.00036 2.87816 D74 -0.26495 0.00001 0.00189 -0.00216 -0.00026 -0.26521 D75 -0.27726 0.00001 0.00245 -0.00345 -0.00100 -0.27826 D76 2.86245 0.00001 0.00215 -0.00304 -0.00089 2.86156 D77 3.13051 -0.00001 -0.00073 0.00072 -0.00001 3.13050 D78 -0.02843 -0.00003 -0.00104 0.00077 -0.00027 -0.02870 D79 -0.00923 -0.00001 -0.00043 0.00032 -0.00011 -0.00934 D80 3.11502 -0.00003 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0.00042 0.00015 -3.14107 D117 -0.00001 0.00002 0.00015 -0.00037 -0.00023 -0.00023 D118 -3.14111 0.00005 0.00054 -0.00095 -0.00041 -3.14152 D119 3.14158 0.00001 0.00004 0.00019 0.00023 -3.14137 D120 0.00048 0.00003 0.00043 -0.00039 0.00005 0.00053 D121 3.13825 0.00011 0.00127 -0.00182 -0.00055 3.13770 D122 0.00001 -0.00001 0.00022 -0.00082 -0.00060 -0.00059 D123 -0.00382 0.00009 0.00089 -0.00126 -0.00037 -0.00419 D124 3.14112 -0.00003 -0.00016 -0.00026 -0.00042 3.14070 Item Value Threshold Converged? Maximum Force 0.001101 0.000002 NO RMS Force 0.000265 0.000001 NO Maximum Displacement 0.183106 0.000006 NO RMS Displacement 0.044453 0.000004 NO Predicted change in Energy=-5.432306D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982598 7.944372 6.680940 2 9 0 -1.995657 10.842810 2.812676 3 9 0 2.344550 9.376432 -0.124733 4 8 0 1.113080 8.412703 4.426987 5 7 0 1.140931 11.210282 5.090565 6 7 0 2.172561 10.920583 5.930743 7 7 0 2.705846 12.674095 4.588330 8 7 0 -0.485448 7.368938 6.500207 9 7 0 3.757111 4.232606 12.047846 10 6 0 3.078900 11.824146 5.587626 11 6 0 1.481443 12.253194 4.302683 12 6 0 -0.082750 10.423489 5.110116 13 6 0 -0.038686 9.186681 4.155077 14 6 0 -1.340707 8.322130 4.364546 15 6 0 -1.364361 7.089115 3.437227 16 6 0 -1.466815 7.874336 5.802434 17 6 0 -2.198547 7.242830 8.050013 18 6 0 -0.871789 7.011206 7.782928 19 6 0 2.972204 4.703782 11.328452 20 6 0 0.116673 6.424700 8.705479 21 6 0 -0.137016 6.339986 10.086703 22 6 0 0.792068 5.774780 10.948884 23 6 0 2.008940 5.284613 10.442369 24 6 0 2.277832 5.370170 9.065804 25 6 0 1.338835 5.934706 8.212081 26 6 0 0.068141 9.654771 2.700351 27 6 0 1.171649 9.296835 1.917565 28 6 0 1.264130 9.740149 0.604504 29 6 0 0.293928 10.538920 0.013559 30 6 0 -0.811577 10.904004 0.781005 31 6 0 -0.901662 10.460606 2.093284 32 1 0 4.040143 11.875895 6.080173 33 1 0 0.816487 12.670521 3.560752 34 1 0 0.950993 7.957066 5.276549 35 1 0 -2.200543 8.953469 4.130204 36 1 0 -2.754638 7.028743 8.950237 37 1 0 -1.060506 6.732800 10.496977 38 1 0 0.586269 5.717728 12.011676 39 1 0 3.215243 4.992663 8.673155 40 1 0 1.544683 5.991815 7.150220 41 1 0 1.949540 8.674244 2.338525 42 1 0 0.402036 10.864221 -1.014366 43 1 0 -1.601525 11.525576 0.375744 44 1 0 -0.917802 11.074049 4.849526 45 1 0 -0.212844 10.084851 6.137706 46 1 0 -0.482600 6.468122 3.607936 47 1 0 -2.256682 6.488614 3.629665 48 1 0 -1.378825 7.394663 2.389028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.933402 0.000000 3 F 8.760507 5.442061 0.000000 4 O 4.698321 4.263292 4.812841 0.000000 5 N 5.495357 3.893841 5.657830 2.875336 0.000000 6 N 5.999691 5.206000 6.251622 3.110184 1.361648 7 N 7.688153 5.348895 5.763513 4.552185 2.200897 8 N 2.568958 5.286436 7.478553 2.818330 4.403195 9 N 9.381075 12.730965 13.290069 9.085241 10.194906 10 C 7.279406 5.866387 6.257925 4.104811 2.092755 11 C 6.644525 4.037267 5.350021 3.860118 1.350693 12 C 4.125849 3.018819 5.864448 2.437198 1.454929 13 C 4.073074 2.893879 4.902305 1.414052 2.522220 14 C 2.864295 3.031680 5.903075 2.456253 3.876474 15 C 3.724491 3.857308 5.628090 2.978125 5.098435 16 C 1.753361 4.246194 7.205145 2.972803 4.293673 17 C 1.726633 6.358516 9.592625 5.045969 5.970856 18 C 2.557478 6.375552 8.858342 4.143216 5.378856 19 C 8.219517 11.614032 12.385598 8.052494 9.197789 20 C 4.001705 7.662033 9.573338 4.821875 6.084283 21 C 4.719175 8.754509 10.938537 6.155590 7.093259 22 C 6.096769 9.982696 11.747642 7.042502 7.999143 23 C 6.792505 10.253905 11.336633 6.839030 8.031736 24 C 6.323465 9.344201 10.025993 5.668534 7.155555 25 C 5.005790 8.022586 9.075209 4.529722 6.133085 26 C 5.298826 2.383970 3.638765 2.369789 3.046903 27 C 6.463487 3.636356 2.356484 2.661262 3.705422 28 C 7.627751 4.088777 1.353286 4.049234 4.722416 29 C 7.869007 3.628995 2.361261 4.966905 5.190774 30 C 6.948524 2.352335 3.621460 4.817060 4.741140 31 C 5.631013 1.363975 4.078349 3.701251 3.703767 32 H 8.070730 6.940798 6.900957 4.826429 3.134931 33 H 6.819465 3.436320 5.173857 4.355151 2.139601 34 H 4.176795 4.804262 5.755905 0.977565 3.264059 35 H 2.852392 2.312459 6.240293 3.370550 4.144991 36 H 2.457652 7.265866 10.670916 6.110187 6.896215 37 H 4.441225 8.764426 11.463154 6.662682 7.356864 38 H 6.790545 10.842251 12.797269 8.066470 8.853111 39 H 7.148059 9.783808 9.868048 5.843433 7.469706 40 H 4.952674 7.408134 8.063520 3.669194 5.624730 41 H 6.611752 4.526818 2.591668 2.264893 3.828715 42 H 8.899382 4.516153 2.603521 6.010311 6.159213 43 H 7.381591 2.561279 4.521151 5.785467 5.463517 44 H 4.172809 2.316030 6.186121 3.374283 2.077268 45 H 3.542357 3.848214 6.801490 2.735089 2.048366 46 H 4.227607 4.696773 5.512155 2.645456 5.227056 47 H 3.457812 4.437863 6.603509 3.961457 5.997679 48 H 4.614627 3.528410 4.910185 3.376281 5.310972 6 7 8 9 10 6 N 0.000000 7 N 2.271843 0.000000 8 N 4.472526 6.479531 0.000000 9 N 9.201020 11.314074 7.655859 0.000000 10 C 1.324993 1.363882 5.778085 9.991290 0.000000 11 C 2.214514 1.325863 5.705588 11.379632 2.094523 12 C 2.450910 3.621292 3.380059 10.060003 3.490829 13 C 3.324007 4.458948 3.000571 10.062143 4.327558 14 C 4.641981 5.946787 2.490199 10.086875 5.770006 15 C 5.779930 7.005971 3.198850 10.417863 6.840125 16 C 4.747752 6.474785 1.305908 8.919460 6.025834 17 C 6.092927 8.095367 2.313549 7.779072 7.409673 18 C 5.289790 7.421134 1.386579 6.880178 6.602400 19 C 8.271837 10.441555 6.509252 1.164308 9.147024 20 C 5.669109 7.918944 2.473329 5.406430 6.902885 21 C 6.602122 8.856348 3.747412 4.842660 7.788442 22 C 7.318934 9.577043 4.895316 3.518166 8.400448 23 C 7.221197 9.453036 5.109503 2.596223 8.214550 24 C 6.375481 8.577778 4.267678 3.517797 7.375177 25 C 5.546041 7.773008 2.883668 4.843376 6.678405 26 C 4.057868 4.431508 4.468826 11.418582 4.701831 27 C 4.443419 4.570845 5.240550 11.616953 4.847087 28 C 5.530596 5.153393 6.591129 12.942103 5.698065 29 C 6.219967 5.595074 7.261737 14.020958 6.362240 30 C 5.951904 5.477336 6.731444 13.868027 6.251887 31 C 4.938473 4.913136 5.399316 12.632713 5.469419 32 H 2.103048 2.154777 6.400786 9.701190 1.081327 33 H 3.243159 2.150723 6.200179 12.323816 3.153266 34 H 3.271488 5.079717 1.976512 8.221701 4.424824 35 H 5.122063 6.174593 3.327042 10.975848 6.183639 36 H 6.967141 8.984048 3.356725 7.734108 8.266391 37 H 6.988614 9.186756 4.087729 5.644962 8.195011 38 H 8.158662 10.391810 5.852466 3.501590 9.207061 39 H 6.614245 8.714911 4.905456 3.501406 7.497215 40 H 5.116064 7.250134 2.537798 5.654767 6.229897 41 H 4.242617 4.651067 4.995257 10.828959 4.664117 42 H 7.167459 6.322451 8.335073 15.028513 7.188418 43 H 6.742979 6.133386 7.485474 14.769575 7.011365 44 H 3.277641 3.969786 4.079158 10.976154 4.132925 45 H 2.536028 4.198036 2.753526 9.216238 3.763418 46 H 5.680644 7.045669 3.029309 9.705913 6.729818 47 H 6.674991 7.987859 3.486008 10.588722 7.795509 48 H 6.130922 7.028077 4.207206 11.387239 7.051430 11 12 13 14 15 11 C 0.000000 12 C 2.538989 0.000000 13 C 3.425796 1.563244 0.000000 14 C 4.839589 2.560086 1.576891 0.000000 15 C 5.959474 3.944507 2.583120 1.542987 0.000000 16 C 5.487793 2.982134 2.544718 1.511273 2.494249 17 C 7.258688 4.820393 4.859433 3.934901 4.690127 18 C 6.717755 4.405699 4.311387 3.691035 4.374222 19 C 10.420048 8.984180 8.978817 8.954866 9.314883 20 C 7.430918 5.381145 5.325301 4.956601 5.512657 21 C 8.428542 6.437730 6.580086 6.174208 6.803169 22 C 9.306829 7.514454 7.647682 7.375042 7.924813 23 C 9.302425 7.695202 7.677822 7.575393 7.981692 24 C 8.408184 6.837824 6.636810 6.626440 6.921070 25 C 7.431488 5.638463 5.378865 5.261489 5.607064 26 C 3.364029 2.533902 1.531910 2.555451 3.029462 27 C 3.811144 3.610435 2.546272 3.640013 3.689817 28 C 4.476511 4.752007 3.822332 4.788932 4.686285 29 C 4.769226 5.111761 4.369365 5.149493 5.135424 30 C 4.413669 4.416252 3.864055 4.448350 4.681289 31 C 3.711335 3.126222 2.572664 3.150313 3.658856 32 H 3.138274 4.477582 5.251163 6.672793 7.688114 33 H 1.080181 2.873727 3.636163 4.920170 5.993618 34 H 4.436948 2.679471 1.936264 2.493373 3.081770 35 H 4.947217 2.757940 2.174542 1.092165 2.157599 36 H 8.175514 5.780123 5.918332 4.969971 5.685930 37 H 8.677875 6.602686 6.876433 6.341229 7.075264 38 H 10.146044 8.379935 8.611060 8.305104 8.899822 39 H 8.649993 7.284633 6.970715 7.099729 7.265179 40 H 6.878759 5.142985 4.656727 4.638515 4.842822 41 H 4.109247 3.856394 2.741440 3.880010 3.834283 42 H 5.600480 6.159426 5.452661 6.199361 6.098218 43 H 5.045293 5.092696 4.711290 5.122562 5.395472 44 H 2.728699 1.090160 2.194826 2.826148 4.251318 45 H 3.307511 1.089745 2.183543 2.742874 4.194403 46 H 6.148755 4.249864 2.808378 2.178566 1.091914 47 H 6.903399 4.732965 3.532015 2.177347 1.092644 48 H 5.953867 4.272928 2.850655 2.182732 1.091920 16 17 18 19 20 16 C 0.000000 17 C 2.446598 0.000000 18 C 2.240849 1.373052 0.000000 19 C 7.764932 6.628091 5.715875 0.000000 20 C 3.610616 2.541498 1.473820 4.242123 0.000000 21 C 4.741050 3.035315 2.509543 3.726440 1.406881 22 C 5.999720 4.416152 3.784237 2.458475 2.431342 23 C 6.349530 5.221200 4.283964 1.431916 2.810207 24 C 5.562626 4.957484 3.776093 2.458822 2.431558 25 C 4.176151 3.774986 2.495973 3.727577 1.406135 26 C 3.892166 6.290804 5.805557 10.362914 6.818891 27 C 4.906853 7.292741 6.618324 10.625578 7.445663 28 C 6.160990 8.582677 7.971138 11.970194 8.828060 29 C 6.611452 9.036661 8.612012 13.009565 9.618092 30 C 5.901100 8.256293 8.011519 12.806576 9.150033 31 C 4.556971 6.893375 6.653668 11.551458 7.813236 32 H 6.812943 8.016658 7.119806 8.951208 7.211198 33 H 5.765587 7.661836 7.259813 11.333720 8.122083 34 H 2.475721 4.256975 3.240234 7.162030 3.847310 35 H 2.121141 4.276821 4.345155 9.830154 5.718156 36 H 3.504594 1.079571 2.215410 6.622543 2.944351 37 H 4.848393 2.746433 2.734810 4.590317 2.165673 38 H 6.886276 5.076998 4.656321 2.680964 3.413396 39 H 6.202156 5.895818 4.644443 2.681999 3.413636 40 H 3.798622 4.048016 2.697927 4.599399 2.155326 41 H 4.930518 7.202546 6.353512 9.880748 6.996996 42 H 7.674684 10.101508 9.688175 14.032174 10.689535 43 H 6.542069 8.808676 8.705081 13.690058 9.917441 44 H 3.383432 5.153801 5.011353 9.883771 6.128210 45 H 2.563441 3.959421 3.547993 8.126762 4.483162 46 H 2.786026 4.824593 4.228116 8.640308 5.132831 47 H 2.695374 4.484607 4.409152 9.476191 5.603640 48 H 3.448068 5.722041 5.431232 10.299786 6.563147 21 22 23 24 25 21 C 0.000000 22 C 1.387809 0.000000 23 C 2.417734 1.406271 0.000000 24 C 2.795401 2.432528 1.405188 0.000000 25 C 2.420040 2.795464 2.417818 1.388977 0.000000 26 C 8.098647 9.144217 9.099660 7.984956 6.769986 27 C 8.785805 9.701220 9.458925 8.230410 7.138123 28 C 10.170369 11.088426 10.825438 9.576946 8.506598 29 C 10.921767 11.938447 11.802927 10.611078 9.460781 30 C 10.386593 11.500713 11.527135 10.430995 9.194514 31 C 9.025460 10.161070 10.245473 9.199877 7.933680 32 H 8.009196 8.454463 8.160854 7.371851 6.865845 33 H 9.141820 10.106253 10.165148 9.259387 8.202373 34 H 5.190019 6.079722 5.911595 4.776084 3.585765 35 H 6.824099 8.096555 8.427555 7.566771 6.188849 36 H 2.935623 4.259829 5.287734 5.299997 4.300966 37 H 1.084186 2.134023 3.394367 3.879370 3.408011 38 H 2.148457 1.084036 2.162015 3.414725 3.879479 39 H 3.879567 3.415029 2.161138 1.084170 2.149637 40 H 3.401804 3.878580 3.399105 2.143224 1.083136 41 H 8.356838 9.158871 8.784384 7.502063 6.509738 42 H 11.999709 13.006686 12.844101 11.632412 10.502620 43 H 11.105758 12.271604 12.382327 11.333824 10.065373 44 H 7.102746 8.258819 8.565237 7.779673 6.543091 45 H 5.442824 6.537124 6.819731 6.083209 4.892284 46 H 6.489242 7.482982 7.370070 6.214000 4.979991 47 H 6.797677 7.960867 8.127613 7.166891 5.850905 48 H 7.868204 8.978193 8.988079 7.877122 6.589773 26 27 28 29 30 26 C 0.000000 27 C 1.399500 0.000000 28 C 2.414592 1.388960 0.000000 29 C 2.837525 2.436885 1.388720 0.000000 30 C 2.453238 2.794270 2.386267 1.394418 0.000000 31 C 1.399435 2.384084 2.725102 2.400172 1.388091 32 H 5.668631 5.675131 6.500047 7.254339 7.250168 33 H 3.224136 3.769344 4.186510 4.171254 3.673985 34 H 3.209116 3.623043 5.010533 5.898878 5.656944 35 H 2.771864 4.047882 5.005335 5.067820 4.117153 36 H 7.343377 8.367702 9.651605 10.073694 9.248216 37 H 8.402328 9.228385 10.597598 11.234904 10.576437 38 H 10.122724 10.725845 12.114575 12.933838 12.449073 39 H 8.204504 8.266811 9.562875 10.690353 10.651069 40 H 5.949685 6.200241 7.548186 8.554091 8.381436 41 H 2.152212 1.081639 2.147736 3.409331 3.875754 42 H 3.920890 3.412510 2.151159 1.083576 2.167440 43 H 3.419283 3.877499 3.384090 2.167352 1.083793 44 H 2.757786 4.015057 4.955838 5.014103 4.073458 45 H 3.475533 4.510807 5.737299 6.161832 5.451949 46 H 3.358833 3.687209 4.772612 5.485794 5.270371 47 H 4.036456 4.750878 5.667468 5.998901 5.449666 48 H 2.701615 3.216435 3.958666 4.281040 3.901664 31 32 33 34 35 31 C 0.000000 32 H 6.505364 0.000000 33 H 3.160573 4.167838 0.000000 34 H 4.453450 5.054294 5.017839 0.000000 35 H 2.847384 7.161642 4.821122 3.498444 0.000000 36 H 7.888536 8.826165 8.580743 5.299950 5.219609 37 H 9.194771 8.483878 9.321526 5.726938 6.838630 38 H 11.094292 9.221442 10.945887 7.107010 8.964037 39 H 9.494314 7.401547 9.531012 5.044943 8.102909 40 H 7.178252 6.480334 7.617064 2.779447 5.649656 41 H 3.373513 5.349870 4.329881 3.184874 4.528937 42 H 3.394116 8.036901 4.936212 6.951871 6.073795 43 H 2.138672 8.030670 4.159562 6.577804 4.590264 44 H 2.823728 5.170945 2.686526 3.659280 2.580641 45 H 4.119832 4.615089 3.792876 2.573631 3.043196 46 H 4.290654 7.470687 6.337160 2.656390 3.066112 47 H 4.469146 8.641631 6.903991 3.893296 2.515790 48 H 3.116914 7.941738 5.833267 3.752616 2.477255 36 37 38 39 40 36 H 0.000000 37 H 2.313022 0.000000 38 H 4.717290 2.456940 0.000000 39 H 6.313626 4.963510 4.310794 0.000000 40 H 4.774876 4.305444 4.962604 2.471519 0.000000 41 H 8.279596 8.910101 10.206338 7.435292 5.523743 42 H 11.134127 12.317413 14.007073 11.672077 9.576348 43 H 9.750544 11.211724 13.187588 11.607207 9.295949 44 H 6.046015 7.124641 9.069113 8.287669 6.098043 45 H 4.869378 5.563992 7.363006 6.641585 4.568044 46 H 5.832378 6.918302 8.504611 6.442629 4.109077 47 H 5.371051 6.974986 8.884523 7.590561 5.204949 48 H 6.713883 8.141144 9.963386 8.146491 5.760541 41 42 43 44 45 41 H 0.000000 42 H 4.293326 0.000000 43 H 4.959100 2.526669 0.000000 44 H 4.503981 6.014252 4.548195 0.000000 45 H 4.593419 7.220639 6.099536 1.770562 0.000000 46 H 3.520466 6.440026 6.105481 4.790147 4.421904 47 H 4.912874 6.912433 6.032265 4.930200 4.837403 48 H 3.566216 5.176136 4.600799 4.450222 4.759119 46 47 48 46 H 0.000000 47 H 1.774333 0.000000 48 H 1.774101 1.769389 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): 0.2280248 0.0713463 0.0646574 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 3102.9769727262 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.002939 0.002261 0.001219 Rot= 1.000000 0.000092 0.000027 -0.000154 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 8.88D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3675 3497. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 3.09D-15 for 3675 3497. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44035475 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 -0.000249480 -0.000046487 -0.000176084 2 9 -0.000337743 -0.000072310 0.000156719 3 9 -0.000659027 0.000228453 0.000355905 4 8 -0.000865542 -0.000598785 0.000299196 5 7 -0.001010967 -0.000913361 -0.000095000 6 7 0.000065590 0.000344391 -0.000316978 7 7 -0.000642897 -0.000553988 0.000187489 8 7 0.000083458 -0.000212536 -0.000689814 9 7 -0.000394184 0.000111451 -0.000231089 10 6 0.000372153 0.000113843 0.000060215 11 6 0.000616507 0.000509523 0.000181408 12 6 0.000680133 0.000266418 0.000135597 13 6 0.000172039 0.000122754 0.000195449 14 6 0.000326099 0.000129012 0.000228181 15 6 0.000140956 0.000212181 0.000181881 16 6 0.000375101 -0.000258844 0.000298171 17 6 0.000017571 0.000262820 0.000100480 18 6 0.000130995 -0.000122412 -0.000384268 19 6 0.000629904 -0.000169345 0.000335411 20 6 0.000044856 -0.000005595 0.000048317 21 6 0.000296752 -0.000136853 -0.000241037 22 6 0.000055640 0.000030351 -0.000498619 23 6 0.000023563 -0.000090869 0.000130502 24 6 -0.000503843 0.000169073 0.000205930 25 6 -0.000146974 -0.000003226 0.000127787 26 6 -0.000066678 -0.000126490 -0.000102814 27 6 -0.000127075 -0.000069966 -0.000081058 28 6 0.000818608 -0.000275164 -0.000575760 29 6 -0.000057845 -0.000009818 0.000156429 30 6 0.000114571 -0.000102789 0.000074966 31 6 0.000228746 -0.000023636 -0.000049853 32 1 0.000149885 0.000033428 0.000055900 33 1 -0.000076900 0.000042218 -0.000268909 34 1 0.000116046 0.000599449 0.000441397 35 1 -0.000195104 0.000310496 -0.000211623 36 1 -0.000015053 -0.000029818 0.000163202 37 1 -0.000206245 0.000149239 0.000031449 38 1 0.000077170 -0.000057311 0.000183921 39 1 0.000156037 -0.000066215 0.000038577 40 1 -0.000038978 0.000102230 -0.000123762 41 1 0.000040364 0.000074431 0.000053140 42 1 0.000091373 0.000002206 -0.000115924 43 1 -0.000155893 0.000082473 0.000006399 44 1 -0.000129934 0.000118642 -0.000147263 45 1 0.000064954 0.000036826 0.000148875 46 1 0.000095538 -0.000086771 -0.000033306 47 1 -0.000226457 -0.000162037 0.000046179 48 1 0.000122211 0.000142718 -0.000285909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001010967 RMS 0.000287915 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 0.001165561 RMS 0.000227351 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= 7.36D-06 DEPred=-5.43D-05 R=-1.36D-01 Trust test=-1.36D-01 RLast= 1.12D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00226 0.00244 0.00332 0.00566 0.00831 Eigenvalues --- 0.01011 0.01108 0.01204 0.01457 0.01545 Eigenvalues --- 0.01613 0.01644 0.01707 0.01738 0.01870 Eigenvalues --- 0.02019 0.02021 0.02085 0.02092 0.02116 Eigenvalues --- 0.02126 0.02129 0.02130 0.02157 0.02160 Eigenvalues --- 0.02167 0.02170 0.02176 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02289 0.02405 Eigenvalues --- 0.02457 0.02507 0.02901 0.04152 0.04414 Eigenvalues --- 0.05086 0.05272 0.05376 0.05518 0.05563 Eigenvalues --- 0.05868 0.06677 0.07718 0.09662 0.12600 Eigenvalues --- 0.15558 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16057 0.16273 0.17307 Eigenvalues --- 0.17466 0.18588 0.20217 0.21718 0.22023 Eigenvalues --- 0.22372 0.22510 0.23031 0.23515 0.23683 Eigenvalues --- 0.23746 0.24225 0.24640 0.24932 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25107 0.25165 Eigenvalues --- 0.25509 0.26262 0.26691 0.28231 0.28941 Eigenvalues --- 0.29307 0.30590 0.32107 0.34295 0.34422 Eigenvalues --- 0.34441 0.34510 0.34662 0.34859 0.35197 Eigenvalues --- 0.35341 0.35374 0.35387 0.35439 0.35464 Eigenvalues --- 0.35526 0.35688 0.35763 0.35840 0.35949 Eigenvalues --- 0.37282 0.39678 0.40715 0.41217 0.41865 Eigenvalues --- 0.42346 0.43008 0.43530 0.44759 0.45000 Eigenvalues --- 0.45967 0.46077 0.46220 0.46409 0.46631 Eigenvalues --- 0.47226 0.47508 0.47620 0.49014 0.50574 Eigenvalues --- 0.51857 0.52189 0.52635 0.54879 0.58192 Eigenvalues --- 0.61240 0.63599 1.25663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-3.15633233D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.36927 0.41460 0.07006 0.06710 0.07897 Iteration 1 RMS(Cart)= 0.03510843 RMS(Int)= 0.00014775 Iteration 2 RMS(Cart)= 0.00035189 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31337 0.00004 0.00154 -0.00185 -0.00031 3.31306 R2 3.26286 0.00019 0.00017 0.00014 0.00031 3.26318 R3 2.57754 0.00033 0.00028 0.00000 0.00027 2.57781 R4 2.55734 -0.00078 -0.00131 0.00092 -0.00040 2.55694 R5 2.67217 -0.00047 -0.00108 0.00091 -0.00017 2.67200 R6 1.84733 0.00008 -0.00064 0.00121 0.00057 1.84790 R7 2.57314 0.00015 0.00059 -0.00078 -0.00019 2.57295 R8 2.55244 0.00030 0.00047 -0.00012 0.00035 2.55279 R9 2.74942 -0.00067 -0.00111 0.00050 -0.00061 2.74881 R10 2.50387 -0.00001 -0.00023 0.00026 0.00003 2.50390 R11 2.57736 -0.00021 0.00010 -0.00035 -0.00025 2.57712 R12 2.50552 -0.00040 -0.00051 0.00000 -0.00051 2.50501 R13 2.46781 -0.00045 -0.00058 0.00042 -0.00016 2.46765 R14 2.62026 -0.00026 0.00014 -0.00051 -0.00037 2.61988 R15 2.20022 -0.00045 -0.00008 -0.00010 -0.00017 2.20005 R16 2.04341 0.00016 0.00009 0.00005 0.00014 2.04355 R17 2.04125 0.00025 0.00010 0.00022 0.00033 2.04157 R18 2.95410 -0.00004 0.00050 -0.00081 -0.00031 2.95379 R19 2.06010 0.00021 0.00005 0.00035 0.00040 2.06051 R20 2.05932 0.00012 -0.00004 0.00046 0.00042 2.05974 R21 2.97989 -0.00069 0.00006 -0.00113 -0.00107 2.97883 R22 2.89489 0.00002 0.00009 -0.00005 0.00004 2.89493 R23 2.91582 -0.00003 -0.00015 0.00029 0.00014 2.91596 R24 2.85589 -0.00056 0.00019 -0.00102 -0.00083 2.85506 R25 2.06389 0.00038 0.00015 0.00035 0.00050 2.06439 R26 2.06342 0.00012 -0.00006 0.00035 0.00028 2.06370 R27 2.06480 0.00028 0.00005 0.00045 0.00050 2.06530 R28 2.06343 0.00031 0.00025 0.00007 0.00032 2.06375 R29 2.59469 0.00023 -0.00006 0.00027 0.00022 2.59491 R30 2.04009 0.00015 0.00006 0.00014 0.00020 2.04029 R31 2.78512 -0.00001 -0.00003 0.00002 -0.00001 2.78511 R32 2.70593 0.00025 -0.00008 0.00046 0.00038 2.70631 R33 2.65862 -0.00021 0.00002 -0.00030 -0.00029 2.65833 R34 2.65721 -0.00026 0.00017 -0.00059 -0.00042 2.65679 R35 2.62258 0.00008 -0.00024 0.00046 0.00022 2.62280 R36 2.04882 0.00024 0.00011 0.00024 0.00035 2.04917 R37 2.65747 -0.00017 0.00017 -0.00047 -0.00030 2.65716 R38 2.04853 0.00017 0.00012 0.00010 0.00022 2.04875 R39 2.65542 -0.00015 0.00001 -0.00021 -0.00021 2.65522 R40 2.62479 0.00008 -0.00023 0.00046 0.00023 2.62502 R41 2.04878 0.00014 0.00015 0.00002 0.00017 2.04895 R42 2.04683 0.00012 -0.00001 0.00024 0.00023 2.04706 R43 2.64467 0.00010 0.00007 -0.00003 0.00005 2.64472 R44 2.64455 -0.00011 -0.00019 0.00015 -0.00003 2.64452 R45 2.62475 0.00013 0.00025 -0.00019 0.00006 2.62481 R46 2.04400 0.00001 0.00002 0.00002 0.00004 2.04404 R47 2.62430 0.00002 0.00035 -0.00042 -0.00007 2.62423 R48 2.63507 0.00011 -0.00023 0.00045 0.00022 2.63528 R49 2.04766 0.00012 0.00010 0.00007 0.00017 2.04783 R50 2.62311 -0.00005 -0.00001 -0.00002 -0.00003 2.62308 R51 2.04807 0.00016 0.00004 0.00020 0.00025 2.04832 A1 1.55929 -0.00034 0.00000 -0.00060 -0.00060 1.55869 A2 1.86207 -0.00033 -0.00105 0.00195 0.00090 1.86298 A3 1.91049 -0.00034 -0.00092 0.00093 0.00001 1.91050 A4 2.11049 0.00017 -0.00114 0.00131 0.00017 2.11065 A5 2.26194 0.00017 0.00198 -0.00213 -0.00015 2.26180 A6 1.78582 0.00033 0.00133 -0.00168 -0.00035 1.78547 A7 1.78504 0.00044 0.00127 -0.00148 -0.00021 1.78484 A8 1.96574 -0.00021 0.00009 -0.00043 -0.00034 1.96540 A9 2.01264 -0.00039 -0.00150 0.00194 0.00044 2.01308 A10 2.12087 0.00023 0.00092 -0.00109 -0.00017 2.12070 A11 2.14965 0.00016 0.00057 -0.00084 -0.00027 2.14938 A12 1.93078 -0.00004 -0.00019 0.00030 0.00012 1.93089 A13 2.14572 0.00006 -0.00039 0.00077 0.00038 2.14611 A14 2.20659 -0.00002 0.00059 -0.00107 -0.00049 2.20611 A15 1.97788 -0.00024 -0.00140 0.00179 0.00039 1.97827 A16 1.89475 0.00005 0.00137 -0.00178 -0.00041 1.89434 A17 1.85576 0.00004 0.00014 -0.00050 -0.00036 1.85540 A18 1.92591 0.00000 -0.00087 0.00095 0.00008 1.92599 A19 1.91091 0.00016 0.00136 -0.00159 -0.00023 1.91068 A20 1.89590 0.00000 -0.00055 0.00108 0.00053 1.89643 A21 1.91615 -0.00035 0.00149 -0.00232 -0.00083 1.91532 A22 1.92506 -0.00032 -0.00129 0.00057 -0.00072 1.92435 A23 1.86821 0.00062 -0.00005 0.00151 0.00146 1.86968 A24 1.90641 0.00071 0.00107 -0.00109 -0.00002 1.90638 A25 1.91810 -0.00008 -0.00139 0.00237 0.00099 1.91909 A26 1.92970 -0.00058 0.00014 -0.00101 -0.00087 1.92884 A27 1.95082 0.00005 -0.00113 0.00094 -0.00019 1.95063 A28 1.93664 -0.00020 0.00020 -0.00198 -0.00178 1.93487 A29 1.88033 -0.00005 0.00056 -0.00034 0.00022 1.88055 A30 1.91107 -0.00019 0.00039 -0.00138 -0.00099 1.91008 A31 1.89749 -0.00006 -0.00035 0.00099 0.00064 1.89813 A32 1.88571 0.00046 0.00037 0.00189 0.00226 1.88797 A33 1.92637 0.00007 -0.00037 0.00045 0.00008 1.92645 A34 1.92394 0.00004 0.00023 0.00000 0.00023 1.92417 A35 1.93212 -0.00011 -0.00009 -0.00009 -0.00019 1.93194 A36 1.89588 -0.00003 0.00033 -0.00042 -0.00009 1.89579 A37 1.89644 -0.00004 -0.00011 -0.00019 -0.00030 1.89614 A38 1.88814 0.00006 0.00002 0.00024 0.00026 1.88839 A39 1.97948 0.00048 -0.00029 0.00106 0.00077 1.98025 A40 2.13769 0.00068 -0.00145 0.00255 0.00110 2.13879 A41 2.16559 -0.00117 0.00167 -0.00350 -0.00183 2.16376 A42 1.93166 0.00000 -0.00026 0.00055 0.00029 1.93196 A43 2.10349 0.00007 0.00062 -0.00068 -0.00006 2.10344 A44 2.24784 -0.00007 -0.00041 0.00016 -0.00024 2.24759 A45 1.98850 0.00008 0.00047 -0.00058 -0.00011 1.98838 A46 2.08848 -0.00007 -0.00030 0.00019 -0.00011 2.08838 A47 2.20612 -0.00001 -0.00016 0.00039 0.00022 2.20634 A48 2.11480 0.00011 0.00020 0.00007 0.00028 2.11508 A49 2.09666 -0.00002 -0.00015 0.00012 -0.00003 2.09664 A50 2.07172 -0.00009 -0.00005 -0.00020 -0.00025 2.07147 A51 2.11032 0.00005 0.00001 0.00013 0.00014 2.11046 A52 2.09820 -0.00010 0.00004 -0.00039 -0.00035 2.09785 A53 2.07453 0.00005 -0.00005 0.00025 0.00021 2.07474 A54 2.09150 0.00014 0.00013 0.00019 0.00032 2.09182 A55 2.09835 0.00005 0.00005 0.00022 0.00027 2.09862 A56 2.09331 -0.00019 -0.00018 -0.00042 -0.00060 2.09271 A57 2.09510 0.00016 0.00003 0.00029 0.00032 2.09541 A58 2.09691 0.00014 0.00019 0.00017 0.00036 2.09727 A59 2.09117 -0.00030 -0.00022 -0.00046 -0.00068 2.09050 A60 2.09152 0.00021 0.00018 0.00033 0.00050 2.09202 A61 2.09329 -0.00021 -0.00016 -0.00044 -0.00061 2.09268 A62 2.09838 -0.00001 -0.00001 0.00011 0.00010 2.09848 A63 2.11011 -0.00001 -0.00004 0.00000 -0.00004 2.11007 A64 2.08381 -0.00009 -0.00012 -0.00023 -0.00034 2.08347 A65 2.08923 0.00010 0.00015 0.00023 0.00039 2.08961 A66 2.10364 0.00031 0.00039 -0.00018 0.00021 2.10386 A67 2.14071 -0.00036 -0.00036 0.00001 -0.00035 2.14036 A68 2.03876 0.00006 -0.00003 0.00017 0.00014 2.03890 A69 2.09398 0.00001 0.00028 -0.00030 -0.00002 2.09396 A70 2.09048 -0.00003 -0.00022 0.00017 -0.00005 2.09043 A71 2.09873 0.00002 -0.00006 0.00012 0.00006 2.09879 A72 2.06780 0.00016 0.00050 -0.00032 0.00018 2.06799 A73 2.07493 -0.00003 0.00013 -0.00025 -0.00012 2.07481 A74 2.14045 -0.00013 -0.00063 0.00057 -0.00007 2.14039 A75 2.06040 0.00006 0.00042 -0.00038 0.00003 2.06043 A76 2.10209 -0.00012 -0.00066 0.00047 -0.00020 2.10190 A77 2.12069 0.00006 0.00025 -0.00008 0.00016 2.12086 A78 2.08074 0.00002 -0.00009 0.00014 0.00005 2.08079 A79 2.12024 0.00007 0.00034 -0.00019 0.00015 2.12039 A80 2.08220 -0.00009 -0.00024 0.00005 -0.00020 2.08200 A81 2.08104 -0.00005 0.00002 0.00001 0.00004 2.08107 A82 2.05010 0.00007 -0.00008 0.00019 0.00011 2.05021 A83 2.15204 -0.00002 0.00006 -0.00020 -0.00014 2.15190 A84 3.14303 -0.00018 -0.00149 -0.00034 -0.00183 3.14119 A85 3.13994 0.00017 0.00280 -0.00265 0.00015 3.14009 D1 -0.00157 0.00017 0.00329 -0.00366 -0.00037 -0.00193 D2 3.10983 0.00005 0.00109 0.00026 0.00135 3.11118 D3 0.00909 -0.00018 -0.00299 0.00277 -0.00022 0.00887 D4 -3.11320 -0.00005 -0.00102 0.00120 0.00018 -3.11302 D5 1.27346 -0.00030 -0.01659 0.01149 -0.00510 1.26836 D6 -0.82818 -0.00075 -0.01805 0.01396 -0.00409 -0.83227 D7 -2.92844 -0.00024 -0.01746 0.01394 -0.00352 -2.93196 D8 0.00117 0.00000 0.00004 0.00023 0.00027 0.00144 D9 3.12025 0.00002 -0.00301 0.00459 0.00157 3.12182 D10 -0.00216 0.00000 -0.00039 0.00047 0.00009 -0.00207 D11 -3.13011 -0.00006 -0.00104 0.00015 -0.00088 -3.13100 D12 -3.11869 -0.00002 0.00308 -0.00444 -0.00136 -3.12005 D13 0.03654 -0.00008 0.00244 -0.00476 -0.00233 0.03421 D14 -1.55026 -0.00008 -0.00602 0.00745 0.00143 -1.54883 D15 2.58670 0.00005 -0.00495 0.00631 0.00136 2.58806 D16 0.54975 0.00001 -0.00507 0.00620 0.00113 0.55088 D17 1.56379 -0.00006 -0.00982 0.01283 0.00302 1.56681 D18 -0.58244 0.00007 -0.00875 0.01170 0.00294 -0.57949 D19 -2.61938 0.00002 -0.00887 0.01159 0.00272 -2.61667 D20 0.00015 0.00000 0.00032 -0.00088 -0.00056 -0.00040 D21 3.13421 0.00000 -0.00040 0.00054 0.00014 3.13435 D22 -0.00139 0.00000 -0.00054 0.00115 0.00061 -0.00078 D23 -3.13531 0.00000 0.00019 -0.00029 -0.00010 -3.13541 D24 0.00207 0.00000 0.00054 -0.00093 -0.00039 0.00168 D25 3.12944 0.00007 0.00121 -0.00058 0.00062 3.13007 D26 -0.00644 -0.00012 -0.00265 0.00350 0.00085 -0.00559 D27 -3.11728 -0.00003 -0.00034 -0.00061 -0.00095 -3.11823 D28 0.01383 -0.00002 0.00029 -0.00133 -0.00104 0.01279 D29 -3.14082 0.00001 0.00064 -0.00128 -0.00064 -3.14146 D30 0.92428 0.00029 0.00325 -0.00536 -0.00211 0.92217 D31 3.03719 0.00012 0.00327 -0.00679 -0.00352 3.03367 D32 -1.12614 -0.00020 0.00325 -0.00723 -0.00399 -1.13012 D33 3.05322 0.00018 0.00340 -0.00570 -0.00230 3.05091 D34 -1.11706 0.00001 0.00342 -0.00713 -0.00372 -1.12078 D35 1.00280 -0.00031 0.00340 -0.00758 -0.00418 0.99862 D36 -1.14412 0.00029 0.00304 -0.00479 -0.00174 -1.14586 D37 0.96879 0.00011 0.00306 -0.00622 -0.00315 0.96564 D38 3.08865 -0.00021 0.00304 -0.00666 -0.00362 3.08503 D39 -1.04384 -0.00041 -0.01512 -0.00947 -0.02459 -1.06843 D40 1.09488 -0.00076 -0.01527 -0.01201 -0.02727 1.06760 D41 -3.12737 -0.00034 -0.01437 -0.01104 -0.02541 3.13041 D42 3.13186 -0.00022 -0.01683 -0.00627 -0.02311 3.10876 D43 -1.01260 -0.00057 -0.01698 -0.00881 -0.02579 -1.03839 D44 1.04834 -0.00015 -0.01609 -0.00784 -0.02393 1.02441 D45 1.01905 -0.00021 -0.01589 -0.00788 -0.02377 0.99528 D46 -3.12541 -0.00056 -0.01604 -0.01041 -0.02645 3.13132 D47 -1.06447 -0.00013 -0.01515 -0.00944 -0.02459 -1.08906 D48 -0.00206 -0.00016 -0.00532 -0.00217 -0.00750 -0.00956 D49 -3.13028 -0.00021 -0.00569 -0.00225 -0.00794 -3.13821 D50 2.07797 -0.00026 -0.00433 -0.00275 -0.00708 2.07089 D51 -1.05025 -0.00032 -0.00470 -0.00282 -0.00753 -1.05777 D52 -2.09936 0.00019 -0.00381 -0.00321 -0.00703 -2.10639 D53 1.05561 0.00013 -0.00418 -0.00329 -0.00747 1.04814 D54 1.00957 -0.00011 0.00248 -0.00381 -0.00133 1.00824 D55 3.10396 -0.00007 0.00280 -0.00405 -0.00124 3.10271 D56 -1.09081 -0.00004 0.00292 -0.00381 -0.00089 -1.09170 D57 -1.14368 0.00024 0.00272 -0.00095 0.00177 -1.14192 D58 0.95070 0.00028 0.00304 -0.00119 0.00186 0.95256 D59 3.03913 0.00031 0.00316 -0.00095 0.00221 3.04133 D60 3.08293 -0.00018 0.00226 -0.00302 -0.00076 3.08218 D61 -1.10586 -0.00014 0.00258 -0.00325 -0.00067 -1.10653 D62 0.98256 -0.00011 0.00270 -0.00302 -0.00032 0.98224 D63 2.37310 0.00000 0.00309 -0.00912 -0.00603 2.36706 D64 -0.80195 -0.00011 0.00060 -0.00469 -0.00408 -0.80604 D65 -1.74849 -0.00021 0.00207 -0.01024 -0.00817 -1.75666 D66 1.35965 -0.00031 -0.00041 -0.00581 -0.00622 1.35343 D67 0.31543 -0.00011 0.00208 -0.00873 -0.00665 0.30877 D68 -2.85962 -0.00022 -0.00041 -0.00430 -0.00471 -2.86433 D69 -0.01472 0.00015 0.00221 -0.00147 0.00074 -0.01398 D70 3.14097 0.00011 0.00183 -0.00152 0.00031 3.14128 D71 3.10554 0.00001 0.00005 0.00025 0.00030 3.10584 D72 -0.02196 -0.00002 -0.00033 0.00020 -0.00013 -0.02209 D73 2.87816 -0.00002 0.00154 -0.00181 -0.00027 2.87789 D74 -0.26521 -0.00002 0.00125 -0.00158 -0.00033 -0.26554 D75 -0.27826 0.00002 0.00195 -0.00176 0.00018 -0.27808 D76 2.86156 0.00002 0.00165 -0.00153 0.00012 2.86168 D77 3.13050 -0.00002 -0.00047 0.00015 -0.00032 3.13018 D78 -0.02870 -0.00003 -0.00055 -0.00003 -0.00058 -0.02928 D79 -0.00934 -0.00001 -0.00018 -0.00008 -0.00026 -0.00960 D80 3.11465 -0.00003 -0.00026 -0.00027 -0.00052 3.11412 D81 -3.13355 0.00002 0.00050 -0.00017 0.00033 -3.13322 D82 -0.00117 0.00004 0.00045 0.00044 0.00089 -0.00029 D83 0.00631 0.00002 0.00021 0.00006 0.00027 0.00658 D84 3.13869 0.00003 0.00016 0.00067 0.00083 3.13951 D85 0.00606 0.00000 -0.00001 0.00005 0.00004 0.00610 D86 3.13859 0.00000 0.00004 -0.00010 -0.00006 3.13853 D87 -3.11816 0.00002 0.00007 0.00023 0.00030 -3.11786 D88 0.01437 0.00001 0.00012 0.00008 0.00020 0.01457 D89 3.13872 0.00000 0.00039 -0.00030 0.00009 3.13880 D90 0.00037 0.00001 0.00018 0.00001 0.00019 0.00056 D91 0.00616 0.00001 0.00033 -0.00015 0.00018 0.00634 D92 -3.13219 0.00001 0.00012 0.00016 0.00028 -3.13191 D93 3.14149 0.00000 -0.00036 0.00028 -0.00008 3.14142 D94 0.00352 -0.00001 -0.00031 -0.00006 -0.00037 0.00315 D95 -0.00335 -0.00001 -0.00015 -0.00003 -0.00018 -0.00353 D96 -3.14132 -0.00002 -0.00010 -0.00037 -0.00047 3.14139 D97 -0.00006 -0.00001 -0.00005 0.00000 -0.00005 -0.00011 D98 -3.13240 -0.00002 0.00000 -0.00061 -0.00061 -3.13301 D99 3.13790 0.00000 -0.00009 0.00033 0.00024 3.13814 D100 0.00556 -0.00001 -0.00004 -0.00027 -0.00031 0.00524 D101 -3.12892 -0.00002 0.00002 -0.00023 -0.00021 -3.12912 D102 0.01371 -0.00007 -0.00060 -0.00053 -0.00113 0.01258 D103 0.00006 0.00003 0.00037 -0.00017 0.00021 0.00026 D104 -3.14051 -0.00002 -0.00026 -0.00046 -0.00071 -3.14122 D105 -0.00888 -0.00008 -0.00086 0.00009 -0.00076 -0.00965 D106 3.12936 0.00003 -0.00038 0.00080 0.00043 3.12978 D107 -3.13756 -0.00013 -0.00121 0.00002 -0.00119 -3.13876 D108 0.00068 -0.00003 -0.00074 0.00074 0.00000 0.00068 D109 3.14102 -0.00001 -0.00001 -0.00003 -0.00003 3.14099 D110 -0.00089 -0.00001 0.00025 -0.00047 -0.00022 -0.00110 D111 -0.00161 0.00004 0.00062 0.00027 0.00089 -0.00072 D112 3.13967 0.00004 0.00088 -0.00018 0.00071 3.14038 D113 -3.14094 -0.00002 -0.00028 0.00010 -0.00018 -3.14111 D114 0.00021 0.00000 0.00000 -0.00009 -0.00009 0.00011 D115 0.00097 -0.00002 -0.00054 0.00055 0.00001 0.00098 D116 -3.14107 0.00000 -0.00027 0.00036 0.00009 -3.14098 D117 -0.00023 0.00002 0.00018 0.00001 0.00020 -0.00004 D118 -3.14152 0.00005 0.00049 -0.00009 0.00040 -3.14112 D119 -3.14137 0.00000 -0.00009 0.00020 0.00011 -3.14126 D120 0.00053 0.00002 0.00022 0.00010 0.00032 0.00084 D121 3.13770 0.00010 0.00093 0.00003 0.00097 3.13867 D122 -0.00059 0.00000 0.00046 -0.00067 -0.00020 -0.00080 D123 -0.00419 0.00008 0.00063 0.00014 0.00077 -0.00342 D124 3.14070 -0.00002 0.00016 -0.00056 -0.00040 3.14030 Item Value Threshold Converged? Maximum Force 0.001166 0.000002 NO RMS Force 0.000227 0.000001 NO Maximum Displacement 0.133661 0.000006 NO RMS Displacement 0.035139 0.000004 NO Predicted change in Energy=-5.629113D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981897 7.968935 6.705248 2 9 0 -2.001939 10.821101 2.773711 3 9 0 2.385894 9.336989 -0.083165 4 8 0 1.098836 8.436076 4.468813 5 7 0 1.120859 11.241738 5.088801 6 7 0 2.140908 10.963200 5.946546 7 7 0 2.693237 12.697655 4.586823 8 7 0 -0.490050 7.376090 6.502916 9 7 0 3.771757 4.183442 12.004441 10 6 0 3.051995 11.861804 5.602925 11 6 0 1.472656 12.273542 4.290996 12 6 0 -0.104011 10.457297 5.103862 13 6 0 -0.049282 9.205265 4.169711 14 6 0 -1.352890 8.344083 4.378940 15 6 0 -1.381349 7.113776 3.448046 16 6 0 -1.473490 7.890849 5.815133 17 6 0 -2.191874 7.256346 8.065363 18 6 0 -0.868952 7.015686 7.786893 19 6 0 2.986150 4.663539 11.291891 20 6 0 0.122444 6.418017 8.699067 21 6 0 -0.120457 6.329260 10.081821 22 6 0 0.811275 5.753157 10.934064 23 6 0 2.020161 5.255764 10.416047 24 6 0 2.278163 5.345608 9.037783 25 6 0 1.336708 5.921056 8.193914 26 6 0 0.072687 9.648239 2.708303 27 6 0 1.188479 9.284721 1.945720 28 6 0 1.294080 9.705278 0.626145 29 6 0 0.325367 10.485845 0.009099 30 6 0 -0.792449 10.856002 0.756221 31 6 0 -0.895540 10.435594 2.075075 32 1 0 4.006755 11.920003 6.107381 33 1 0 0.818436 12.680699 3.533775 34 1 0 0.928744 7.997851 5.326281 35 1 0 -2.211748 8.978702 4.148678 36 1 0 -2.742361 7.042678 8.969251 37 1 0 -1.037621 6.727776 10.501174 38 1 0 0.613951 5.693046 11.998413 39 1 0 3.209754 4.962887 8.636187 40 1 0 1.534484 5.981951 7.130607 41 1 0 1.965985 8.676296 2.387643 42 1 0 0.443995 10.793490 -1.023185 43 1 0 -1.582271 11.463889 0.330138 44 1 0 -0.934160 11.105288 4.821239 45 1 0 -0.248501 10.135224 6.135082 46 1 0 -0.500201 6.490504 3.614521 47 1 0 -2.274460 6.514116 3.640942 48 1 0 -1.397616 7.422657 2.400674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.955013 0.000000 3 F 8.761695 5.442187 0.000000 4 O 4.676777 4.263392 4.815461 0.000000 5 N 5.491516 3.910044 5.654874 2.873432 0.000000 6 N 5.982005 5.220177 6.249959 3.107405 1.361547 7 N 7.684768 5.371546 5.761711 4.551604 2.200919 8 N 2.569379 5.297252 7.449338 2.790288 4.420180 9 N 9.382071 12.751489 13.213246 9.056219 10.230977 10 C 7.264805 5.884705 6.256996 4.103250 2.092388 11 C 6.648405 4.060116 5.347021 3.859729 1.350878 12 C 4.127785 3.027224 5.861737 2.436281 1.454607 13 C 4.069114 2.893546 4.902488 1.413962 2.522137 14 C 2.864630 3.022192 5.905484 2.455096 3.875531 15 C 3.728594 3.818916 5.621765 2.990277 5.098352 16 C 1.753195 4.256276 7.195560 2.954101 4.299613 17 C 1.726799 6.383192 9.575152 5.015547 5.976410 18 C 2.557964 6.395064 8.827247 4.110882 5.394309 19 C 8.220737 11.634259 12.312325 8.021745 9.232028 20 C 4.002199 7.681797 9.527392 4.787584 6.107303 21 C 4.719918 8.782089 10.892896 6.118106 7.113619 22 C 6.097599 10.009475 11.691989 7.005728 8.024181 23 C 6.793520 10.274024 11.270475 6.806822 8.063510 24 C 6.323828 9.356222 9.956627 5.640682 7.190144 25 C 5.006025 8.033405 9.015510 4.500920 6.164249 26 C 5.303406 2.384105 3.638694 2.371015 3.050356 27 C 6.463469 3.636592 2.356461 2.663500 3.703167 28 C 7.632454 4.089112 1.353076 4.051554 4.722924 29 C 7.881068 3.629301 2.360965 4.968788 5.196879 30 C 6.965613 2.352520 3.621303 4.818334 4.751925 31 C 5.645864 1.364120 4.078326 3.702106 3.714603 32 H 8.050443 6.958832 6.900870 4.824795 3.134636 33 H 6.833849 3.462703 5.169098 4.355427 2.140134 34 H 4.146746 4.803671 5.760094 0.977867 3.258237 35 H 2.854612 2.308460 6.259007 3.369999 4.136597 36 H 2.457853 7.294479 10.654064 6.078675 6.900324 37 H 4.441817 8.797664 11.426140 6.623603 7.370799 38 H 6.791715 10.873590 12.742944 8.028338 8.876243 39 H 7.148524 9.790252 9.789720 5.821171 7.508089 40 H 4.952447 7.409872 8.001230 3.646597 5.657333 41 H 6.604817 4.526992 2.591859 2.267360 3.819945 42 H 8.913110 4.516611 2.603076 6.012342 6.165666 43 H 7.403761 2.561317 4.521156 5.786589 5.477329 44 H 4.192782 2.326647 6.180843 3.373718 2.076852 45 H 3.534027 3.852764 6.800280 2.734753 2.047981 46 H 4.230504 4.660069 5.486794 2.659320 5.232166 47 H 3.465103 4.401872 6.599733 3.969688 5.997908 48 H 4.619278 3.471856 4.914170 3.396541 5.306046 6 7 8 9 10 6 N 0.000000 7 N 2.272058 0.000000 8 N 4.483174 6.490283 0.000000 9 N 9.237039 11.343548 7.656551 0.000000 10 C 1.325007 1.363751 5.785992 10.022710 0.000000 11 C 2.214589 1.325596 5.721000 11.411960 2.094039 12 C 2.450656 3.620929 3.405910 10.099547 3.490283 13 C 3.323313 4.460064 2.997333 10.059923 4.327727 14 C 4.639373 5.947095 2.488529 10.085693 5.768493 15 C 5.785055 7.005624 3.193032 10.409287 6.844108 16 C 4.745575 6.478869 1.305824 8.919923 6.024411 17 C 6.083021 8.097678 2.313392 7.779715 7.400811 18 C 5.294242 7.430640 1.386382 6.880807 6.605180 19 C 8.304991 10.468560 6.509699 1.164217 9.175167 20 C 5.684123 7.934316 2.473081 5.407061 6.913985 21 C 6.609665 8.869517 3.747134 4.842554 7.793203 22 C 7.334017 9.594545 4.895143 3.517694 8.411744 23 C 7.250231 9.477058 5.109749 2.596336 8.238362 24 C 6.413418 8.604413 4.267483 3.518879 7.406611 25 C 5.578585 7.795739 2.883338 4.844470 6.704321 26 C 4.061143 4.437911 4.458523 11.400233 4.706908 27 C 4.441962 4.570321 5.218081 11.570404 4.846566 28 C 5.532283 5.157415 6.568461 12.887792 5.701685 29 C 6.227145 5.608428 7.246043 13.981635 6.373276 30 C 5.962848 5.496836 6.725009 13.851986 6.267530 31 C 4.948401 4.930022 5.397292 12.627960 5.482959 32 H 2.103027 2.154569 6.405064 9.730618 1.081402 33 H 3.243486 2.150367 6.218264 12.356280 3.152896 34 H 3.263030 5.074287 1.945259 8.199406 4.417563 35 H 5.110399 6.171018 3.327919 10.977699 6.175281 36 H 6.953672 8.984996 3.356617 7.734426 8.254131 37 H 6.984733 9.194471 4.087323 5.644783 8.189996 38 H 8.168918 10.407672 5.852516 3.500097 9.214114 39 H 6.661859 8.745900 4.905399 3.502644 7.537946 40 H 5.155831 7.274216 2.536997 5.656349 6.261735 41 H 4.233948 4.640756 4.965694 10.767050 4.654559 42 H 7.175337 6.336964 8.318249 14.982849 7.200575 43 H 6.756980 6.158044 7.483732 14.763464 7.031147 44 H 3.277583 3.968450 4.114874 11.029778 4.131922 45 H 2.535817 4.197259 2.794006 9.275536 3.762651 46 H 5.693752 7.047846 3.021124 9.693448 6.739637 47 H 6.678745 7.988044 3.481094 10.580024 7.798607 48 H 6.134314 7.024239 4.201695 11.377490 7.054040 11 12 13 14 15 11 C 0.000000 12 C 2.538774 0.000000 13 C 3.427146 1.563079 0.000000 14 C 4.840670 2.559469 1.576326 0.000000 15 C 5.956433 3.943660 2.582543 1.543058 0.000000 16 C 5.496433 2.994668 2.542336 1.510833 2.493077 17 C 7.269586 4.834848 4.854389 3.934054 4.690085 18 C 6.734202 4.430404 4.306985 3.689577 4.370099 19 C 10.450615 9.022663 8.975888 8.953354 9.306160 20 C 7.452606 5.412261 5.321025 4.954779 5.506241 21 C 8.450217 6.466920 6.574916 6.172622 6.797962 22 C 9.331838 7.547049 7.642911 7.373341 7.918292 23 C 9.330875 7.732230 7.674495 7.573761 7.973426 24 C 8.436652 6.876035 6.634160 6.624214 6.911122 25 C 7.456898 5.674643 5.375984 5.259184 5.597649 26 C 3.370022 2.534660 1.531932 2.554236 3.014124 27 C 3.809742 3.608230 2.546469 3.641966 3.684291 28 C 4.478728 4.750804 3.822499 4.789862 4.673000 29 C 4.779830 5.112904 4.369318 5.147737 5.109802 30 C 4.431113 4.419830 3.863825 4.443864 4.647256 31 C 3.727830 3.130581 2.572423 3.145056 3.627055 32 H 3.137818 4.477159 5.251266 6.670869 7.694384 33 H 1.080354 2.873951 3.638130 4.922925 5.986404 34 H 4.432741 2.676739 1.937018 2.494631 3.105782 35 H 4.944801 2.746120 2.174404 1.092428 2.158331 36 H 8.186231 5.793250 5.913124 4.969430 5.686924 37 H 8.696167 6.626608 6.870385 6.339841 7.072040 38 H 10.170771 8.411207 8.606053 8.303784 8.894294 39 H 8.680085 7.324405 6.969110 7.097489 7.254058 40 H 6.902995 5.178908 4.654565 4.635544 4.831600 41 H 4.099550 3.851583 2.741692 3.884657 3.843249 42 H 5.611525 6.160685 5.452701 6.197689 6.071580 43 H 5.067199 5.097736 4.711025 5.116503 5.355857 44 H 2.727405 1.090374 2.194900 2.827581 4.244738 45 H 3.306878 1.089965 2.183390 2.740783 4.199125 46 H 6.147627 4.255649 2.807400 2.178800 1.092063 47 H 6.901771 4.732828 3.531756 2.177777 1.092908 48 H 5.944987 4.264937 2.850472 2.182789 1.092090 16 17 18 19 20 16 C 0.000000 17 C 2.445855 0.000000 18 C 2.240360 1.373166 0.000000 19 C 7.765230 6.629107 5.716591 0.000000 20 C 3.610168 2.541740 1.473817 4.242846 0.000000 21 C 4.740663 3.035846 2.509606 3.726916 1.406729 22 C 5.999444 4.416777 3.784419 2.458737 2.431407 23 C 6.349621 5.222000 4.284478 1.432120 2.810727 24 C 5.562250 4.957595 3.776006 2.459159 2.431443 25 C 4.175631 3.774972 2.495760 3.728200 1.405912 26 C 3.889920 6.288679 5.797335 10.344732 6.806325 27 C 4.899114 7.279500 6.595517 10.580069 7.413644 28 C 6.154445 8.572696 7.949146 11.918069 8.794936 29 C 6.609079 9.037121 8.600144 12.972294 9.597080 30 C 5.903266 8.266770 8.011507 12.791589 9.144482 31 C 4.560459 6.904466 6.657427 11.547027 7.813737 32 H 6.808273 8.000399 7.116573 8.976472 7.216409 33 H 5.779289 7.682504 7.282078 11.364955 8.147750 34 H 2.453804 4.217897 3.201714 7.137160 3.810732 35 H 2.122621 4.278707 4.346624 9.831799 5.719406 36 H 3.503981 1.079677 2.215482 6.623503 2.944538 37 H 4.847855 2.746790 2.734714 4.590974 2.165477 38 H 6.886269 5.077937 4.656746 2.680743 3.413627 39 H 6.201942 5.896047 4.644473 2.681860 3.413626 40 H 3.797666 4.047665 2.697373 4.600199 2.155012 41 H 4.918801 7.179175 6.320316 9.819806 6.952161 42 H 7.672332 10.102520 9.675387 13.989280 10.666318 43 H 6.547031 8.826593 8.711976 13.684855 9.919972 44 H 3.407539 5.188501 5.052148 9.936513 6.174502 45 H 2.576855 3.973741 3.583986 8.185046 4.530921 46 H 2.784053 4.822682 4.221431 8.627540 5.123041 47 H 2.695191 4.487007 4.406352 9.467612 5.598126 48 H 3.447245 5.722518 5.427382 10.289989 6.556649 21 22 23 24 25 21 C 0.000000 22 C 1.387925 0.000000 23 C 2.417922 1.406111 0.000000 24 C 2.794810 2.431818 1.405080 0.000000 25 C 2.419536 2.795120 2.418181 1.389099 0.000000 26 C 8.088368 9.131283 9.082721 7.964865 6.751412 27 C 8.754668 9.664603 9.416509 8.185437 7.097614 28 C 10.139439 11.050139 10.778106 9.525272 8.461281 29 C 10.905764 11.915926 11.769904 10.571310 9.426096 30 C 10.387964 11.497802 11.514586 10.410446 9.176398 31 C 9.031651 10.164650 10.242254 9.190193 7.924908 32 H 8.005402 8.458011 8.180663 7.402564 6.889857 33 H 9.170562 10.136823 10.195071 9.285929 8.226680 34 H 5.147833 6.041497 5.883532 4.757160 3.564102 35 H 6.826070 8.098412 8.429071 7.567167 6.189076 36 H 2.936181 4.260479 5.288468 5.300038 4.300928 37 H 1.084372 2.134407 3.394716 3.878959 3.407592 38 H 2.148825 1.084154 2.161602 3.414037 3.879251 39 H 3.879064 3.414303 2.160743 1.084258 2.149883 40 H 3.401341 3.878358 3.399610 2.143668 1.083256 41 H 8.310367 9.106010 8.726870 7.444146 6.457562 42 H 11.982033 12.981358 12.806512 11.587350 10.463864 43 H 11.117403 12.279445 12.379172 11.320751 10.053974 44 H 7.151663 8.310143 8.616660 7.827655 6.588477 45 H 5.484388 6.584517 6.876236 6.144113 4.950847 46 H 6.480446 7.472574 7.357824 6.200151 4.966824 47 H 6.794029 7.955530 8.119684 7.156653 5.841387 48 H 7.862995 8.971353 8.979022 7.866175 6.579739 26 27 28 29 30 26 C 0.000000 27 C 1.399525 0.000000 28 C 2.414630 1.388992 0.000000 29 C 2.837452 2.436834 1.388681 0.000000 30 C 2.453116 2.794264 2.386355 1.394532 0.000000 31 C 1.399418 2.384194 2.725289 2.400291 1.388074 32 H 5.673758 5.675104 6.504426 7.266256 7.266318 33 H 3.230071 3.767163 4.187324 4.181368 3.693139 34 H 3.210985 3.626526 5.013986 5.901407 5.658356 35 H 2.782374 4.063030 5.022647 5.083753 4.128853 36 H 7.342541 8.355133 9.643117 10.077235 9.262692 37 H 8.395875 9.202678 10.574429 11.227842 10.586145 38 H 10.111512 10.690503 12.078455 12.915024 12.450742 39 H 8.181291 8.217430 9.503729 10.641870 10.622632 40 H 5.927503 6.157196 7.498599 8.512514 8.354867 41 H 2.152225 1.081662 2.147821 3.409335 3.875773 42 H 3.920902 3.412483 2.151078 1.083664 2.167715 43 H 3.419231 3.877620 3.384336 2.167653 1.083924 44 H 2.757034 4.011069 4.952161 5.012665 4.075120 45 H 3.476080 4.509880 5.736968 6.162785 5.454132 46 H 3.334774 3.666631 4.741794 5.444573 5.226171 47 H 4.025126 4.747839 5.657472 5.976956 5.419405 48 H 2.685078 3.219030 3.950258 4.251049 3.854648 31 32 33 34 35 31 C 0.000000 32 H 6.518854 0.000000 33 H 3.178996 4.167431 0.000000 34 H 4.454317 5.046538 5.015407 0.000000 35 H 2.855655 7.152450 4.823370 3.494497 0.000000 36 H 7.902675 8.805064 8.602962 5.259334 5.221845 37 H 9.206912 8.468197 9.350234 5.679718 6.841012 38 H 11.101485 9.219022 10.978124 7.066015 8.966519 39 H 9.479037 7.445236 9.556026 5.036814 8.102912 40 H 7.162287 6.513032 7.636959 2.772430 5.648599 41 H 3.373597 5.340677 4.320385 3.189318 4.543803 42 H 3.394357 8.050295 4.946478 6.954588 6.090533 43 H 2.138643 8.051197 4.184173 6.578758 4.599309 44 H 2.826906 5.170161 2.685345 3.658093 2.570396 45 H 4.122200 4.614478 3.792703 2.570686 3.022860 46 H 4.253224 7.483747 6.329600 2.691487 3.066894 47 H 4.441998 8.646421 6.899582 3.911822 2.517124 48 H 3.071788 7.948146 5.817372 3.781796 2.477823 36 37 38 39 40 36 H 0.000000 37 H 2.313458 0.000000 38 H 4.718280 2.457658 0.000000 39 H 6.313805 4.963185 4.309976 0.000000 40 H 4.774636 4.304962 4.962498 2.472204 0.000000 41 H 8.255591 8.868357 10.153555 7.374325 5.471873 42 H 11.138682 12.309998 13.985901 11.616748 9.530184 43 H 9.773801 11.232870 13.201313 11.585205 9.274275 44 H 6.081150 7.171818 9.121449 8.333963 6.138075 45 H 4.880132 5.594298 7.406445 6.705828 4.628151 46 H 5.831407 6.911664 8.495112 6.427637 4.094072 47 H 5.374866 6.974109 8.880563 7.578614 5.193170 48 H 6.715574 8.138216 9.957639 8.133877 5.748488 41 42 43 44 45 41 H 0.000000 42 H 4.293333 0.000000 43 H 4.959246 2.527187 0.000000 44 H 4.498137 6.012805 4.551772 0.000000 45 H 4.590830 7.221748 6.102595 1.771253 0.000000 46 H 3.516389 6.396524 6.057442 4.789647 4.438531 47 H 4.922108 6.888913 5.995065 4.926293 4.841246 48 H 3.589651 5.145567 4.544533 4.431219 4.756500 46 47 48 46 H 0.000000 47 H 1.774612 0.000000 48 H 1.774172 1.769906 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): 0.2264764 0.0713882 0.0648587 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 3103.1306367452 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.85D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-5820.chk" B after Tr= -0.002137 0.001515 -0.003989 Rot= 1.000000 -0.000184 -0.000040 0.000107 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41070000. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 3029 2556. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3698 3697. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44040343 A.U. after 10 cycles NFock= 10 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 -0.000027612 -0.000191996 -0.000131747 2 9 -0.000154040 0.000009011 0.000173247 3 9 -0.000518769 0.000184366 0.000279918 4 8 -0.000444882 0.000191060 -0.000749274 5 7 -0.000963132 -0.000746807 -0.000247897 6 7 0.000078192 0.000516323 -0.000329215 7 7 -0.000553247 -0.000507847 0.000270469 8 7 -0.000234171 -0.000248726 0.000126527 9 7 -0.000224702 0.000030846 -0.000167141 10 6 0.000727782 -0.000005907 0.000236449 11 6 0.000284935 0.000396866 -0.000015948 12 6 0.000380015 0.000236397 0.000035863 13 6 0.000634795 -0.000162022 0.000259558 14 6 0.000194628 -0.000038792 0.000111332 15 6 -0.000002223 0.000073268 0.000072552 16 6 0.000099931 0.000203904 -0.000025666 17 6 0.000061430 0.000142035 0.000229084 18 6 -0.000086643 -0.000015743 -0.000070735 19 6 0.000307611 -0.000015228 0.000224483 20 6 -0.000024018 0.000014220 0.000067034 21 6 0.000168374 -0.000103875 -0.000036561 22 6 -0.000092832 0.000072058 -0.000272039 23 6 0.000080785 -0.000103181 0.000020517 24 6 -0.000311656 0.000132281 0.000043873 25 6 0.000052202 -0.000045515 0.000031856 26 6 0.000126207 0.000097109 0.000019375 27 6 -0.000099136 0.000012727 0.000033435 28 6 0.000690380 -0.000256111 -0.000479757 29 6 -0.000140212 0.000044496 0.000130288 30 6 0.000077791 -0.000045396 0.000020233 31 6 0.000218946 0.000028290 -0.000053623 32 1 0.000105799 0.000025631 0.000047190 33 1 -0.000085530 -0.000059908 -0.000155600 34 1 -0.000012133 0.000009012 0.000238574 35 1 -0.000124158 0.000051732 -0.000124703 36 1 0.000014188 -0.000027490 0.000092788 37 1 -0.000087380 0.000066194 0.000028970 38 1 0.000023794 -0.000024420 0.000097585 39 1 0.000092088 -0.000042953 -0.000000896 40 1 -0.000012677 0.000037239 -0.000067167 41 1 0.000008372 0.000036017 0.000058016 42 1 0.000065524 -0.000010482 -0.000056695 43 1 -0.000080107 0.000035224 0.000016526 44 1 -0.000119801 0.000048506 -0.000060726 45 1 -0.000099655 0.000020038 0.000158169 46 1 0.000077065 0.000011768 0.000031722 47 1 -0.000090768 -0.000083734 0.000019718 48 1 0.000018649 0.000009517 -0.000129961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963132 RMS 0.000227029 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 0.000615028 RMS 0.000131662 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= -4.87D-05 DEPred=-5.63D-05 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 8.03D-02 DXNew= 3.5676D-01 2.4100D-01 Trust test= 8.65D-01 RLast= 8.03D-02 DXMaxT set to 2.41D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00228 0.00260 0.00470 0.00725 0.00867 Eigenvalues --- 0.01015 0.01108 0.01214 0.01477 0.01544 Eigenvalues --- 0.01635 0.01668 0.01708 0.01738 0.01891 Eigenvalues --- 0.02016 0.02022 0.02085 0.02092 0.02118 Eigenvalues --- 0.02120 0.02129 0.02129 0.02149 0.02160 Eigenvalues --- 0.02162 0.02168 0.02188 0.02194 0.02202 Eigenvalues --- 0.02209 0.02218 0.02226 0.02299 0.02403 Eigenvalues --- 0.02452 0.02510 0.02907 0.04274 0.04401 Eigenvalues --- 0.05033 0.05355 0.05416 0.05510 0.05567 Eigenvalues --- 0.05870 0.06929 0.07866 0.09663 0.12727 Eigenvalues --- 0.15900 0.15913 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16028 0.16156 0.17258 Eigenvalues --- 0.18290 0.19013 0.20311 0.21994 0.22154 Eigenvalues --- 0.22403 0.22771 0.22926 0.23543 0.23712 Eigenvalues --- 0.23793 0.23884 0.24589 0.24964 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25108 0.25364 Eigenvalues --- 0.26084 0.26629 0.28211 0.28694 0.29024 Eigenvalues --- 0.29642 0.32012 0.32773 0.34104 0.34378 Eigenvalues --- 0.34442 0.34514 0.34688 0.34861 0.35246 Eigenvalues --- 0.35276 0.35374 0.35386 0.35416 0.35458 Eigenvalues --- 0.35520 0.35691 0.35804 0.35810 0.35945 Eigenvalues --- 0.37703 0.38417 0.40516 0.41145 0.41862 Eigenvalues --- 0.42348 0.43046 0.44158 0.44761 0.44847 Eigenvalues --- 0.46000 0.46075 0.46138 0.46364 0.46444 Eigenvalues --- 0.47159 0.47518 0.47702 0.48832 0.50708 Eigenvalues --- 0.51745 0.52044 0.52678 0.54667 0.58371 Eigenvalues --- 0.61760 0.63617 1.25402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-8.62483411D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63352 0.11903 0.09316 0.05714 0.09715 Iteration 1 RMS(Cart)= 0.00988705 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00003130 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31306 0.00009 0.00088 -0.00037 0.00051 3.31356 R2 3.26318 0.00012 -0.00009 0.00053 0.00045 3.26362 R3 2.57781 0.00022 0.00000 0.00046 0.00046 2.57828 R4 2.55694 -0.00062 -0.00043 -0.00082 -0.00125 2.55570 R5 2.67200 -0.00059 -0.00040 -0.00074 -0.00114 2.67086 R6 1.84790 0.00021 -0.00064 0.00103 0.00039 1.84829 R7 2.57295 0.00028 0.00045 -0.00013 0.00032 2.57327 R8 2.55279 0.00009 0.00000 0.00049 0.00049 2.55328 R9 2.74881 -0.00055 -0.00025 -0.00121 -0.00146 2.74735 R10 2.50390 -0.00002 -0.00011 0.00003 -0.00008 2.50382 R11 2.57712 -0.00009 0.00015 -0.00035 -0.00020 2.57691 R12 2.50501 -0.00010 0.00009 -0.00073 -0.00064 2.50437 R13 2.46765 -0.00003 -0.00025 -0.00004 -0.00029 2.46736 R14 2.61988 0.00000 0.00019 -0.00036 -0.00017 2.61971 R15 2.20005 -0.00027 0.00004 -0.00027 -0.00023 2.19982 R16 2.04355 0.00012 0.00001 0.00025 0.00026 2.04381 R17 2.04157 0.00014 -0.00009 0.00050 0.00042 2.04199 R18 2.95379 -0.00009 0.00026 -0.00044 -0.00018 2.95361 R19 2.06051 0.00014 -0.00016 0.00064 0.00049 2.06099 R20 2.05974 0.00016 -0.00016 0.00064 0.00048 2.06022 R21 2.97883 0.00017 0.00006 -0.00011 -0.00005 2.97877 R22 2.89493 -0.00008 0.00011 -0.00020 -0.00009 2.89485 R23 2.91596 0.00000 -0.00015 0.00021 0.00006 2.91602 R24 2.85506 0.00024 0.00023 -0.00018 0.00006 2.85512 R25 2.06439 0.00015 -0.00011 0.00063 0.00052 2.06491 R26 2.06370 0.00006 -0.00015 0.00039 0.00024 2.06394 R27 2.06530 0.00012 -0.00021 0.00072 0.00050 2.06580 R28 2.06375 0.00013 -0.00003 0.00047 0.00044 2.06419 R29 2.59491 -0.00008 -0.00007 0.00008 0.00000 2.59491 R30 2.04029 0.00008 -0.00005 0.00029 0.00024 2.04053 R31 2.78511 -0.00004 -0.00005 -0.00002 -0.00007 2.78504 R32 2.70631 0.00008 -0.00021 0.00052 0.00031 2.70662 R33 2.65833 -0.00008 0.00014 -0.00039 -0.00025 2.65808 R34 2.65679 -0.00004 0.00026 -0.00051 -0.00025 2.65654 R35 2.62280 -0.00008 -0.00022 0.00020 -0.00002 2.62278 R36 2.04917 0.00011 -0.00011 0.00050 0.00040 2.04956 R37 2.65716 0.00000 0.00023 -0.00036 -0.00013 2.65703 R38 2.04875 0.00009 -0.00004 0.00034 0.00030 2.04906 R39 2.65522 -0.00005 0.00011 -0.00028 -0.00017 2.65504 R40 2.62502 -0.00006 -0.00022 0.00023 0.00001 2.62502 R41 2.04895 0.00009 0.00000 0.00028 0.00028 2.04923 R42 2.04706 0.00007 -0.00010 0.00033 0.00023 2.04728 R43 2.64472 0.00000 0.00005 -0.00001 0.00003 2.64475 R44 2.64452 -0.00015 -0.00013 -0.00009 -0.00022 2.64430 R45 2.62481 0.00014 0.00011 0.00016 0.00027 2.62508 R46 2.04404 0.00001 -0.00004 0.00010 0.00006 2.04411 R47 2.62423 0.00008 0.00020 -0.00003 0.00017 2.62440 R48 2.63528 0.00003 -0.00021 0.00029 0.00008 2.63536 R49 2.04783 0.00006 -0.00003 0.00024 0.00022 2.04805 R50 2.62308 -0.00006 0.00000 -0.00009 -0.00008 2.62299 R51 2.04832 0.00007 -0.00009 0.00036 0.00026 2.04858 A1 1.55869 0.00015 0.00017 -0.00013 0.00004 1.55873 A2 1.86298 -0.00005 -0.00082 0.00113 0.00030 1.86328 A3 1.91050 -0.00033 -0.00058 -0.00024 -0.00082 1.90968 A4 2.11065 0.00026 -0.00046 0.00055 0.00010 2.11075 A5 2.26180 0.00007 0.00098 -0.00026 0.00072 2.26252 A6 1.78547 0.00049 0.00110 0.00003 0.00113 1.78660 A7 1.78484 0.00054 0.00096 0.00023 0.00119 1.78603 A8 1.96540 0.00015 0.00000 0.00023 0.00023 1.96563 A9 2.01308 -0.00059 -0.00127 -0.00005 -0.00131 2.01177 A10 2.12070 0.00031 0.00070 0.00011 0.00081 2.12151 A11 2.14938 0.00027 0.00057 -0.00006 0.00050 2.14989 A12 1.93089 -0.00010 -0.00021 0.00002 -0.00019 1.93070 A13 2.14611 -0.00001 -0.00036 0.00038 0.00002 2.14613 A14 2.20611 0.00012 0.00057 -0.00038 0.00019 2.20630 A15 1.97827 -0.00034 -0.00093 0.00003 -0.00090 1.97737 A16 1.89434 0.00010 0.00083 -0.00086 -0.00003 1.89431 A17 1.85540 0.00014 0.00040 0.00021 0.00061 1.85601 A18 1.92599 0.00001 -0.00050 -0.00028 -0.00078 1.92521 A19 1.91068 0.00017 0.00075 0.00040 0.00115 1.91183 A20 1.89643 -0.00007 -0.00051 0.00054 0.00003 1.89646 A21 1.91532 0.00026 0.00105 0.00044 0.00149 1.91681 A22 1.92435 -0.00002 -0.00082 0.00065 -0.00017 1.92417 A23 1.86968 -0.00011 -0.00001 -0.00006 -0.00007 1.86960 A24 1.90638 -0.00006 0.00018 -0.00012 0.00007 1.90645 A25 1.91909 -0.00021 -0.00097 -0.00019 -0.00116 1.91793 A26 1.92884 0.00014 0.00057 -0.00071 -0.00014 1.92869 A27 1.95063 -0.00015 -0.00047 0.00001 -0.00046 1.95017 A28 1.93487 0.00030 -0.00007 0.00059 0.00052 1.93539 A29 1.88055 -0.00006 0.00044 -0.00063 -0.00018 1.88037 A30 1.91008 -0.00006 0.00062 -0.00079 -0.00016 1.90992 A31 1.89813 0.00007 -0.00014 0.00015 0.00001 1.89814 A32 1.88797 -0.00010 -0.00040 0.00070 0.00030 1.88827 A33 1.92645 -0.00010 -0.00020 -0.00030 -0.00050 1.92595 A34 1.92417 0.00004 -0.00003 0.00043 0.00040 1.92457 A35 1.93194 0.00005 0.00008 0.00001 0.00008 1.93202 A36 1.89579 0.00002 0.00017 -0.00008 0.00009 1.89588 A37 1.89614 0.00000 0.00009 -0.00039 -0.00030 1.89585 A38 1.88839 -0.00002 -0.00009 0.00032 0.00023 1.88862 A39 1.98025 -0.00022 -0.00029 0.00009 -0.00021 1.98004 A40 2.13879 -0.00009 -0.00097 0.00072 -0.00024 2.13855 A41 2.16376 0.00031 0.00124 -0.00083 0.00042 2.16418 A42 1.93196 -0.00017 -0.00026 0.00000 -0.00026 1.93169 A43 2.10344 0.00015 0.00030 0.00023 0.00053 2.10397 A44 2.24759 0.00002 -0.00005 -0.00028 -0.00034 2.24726 A45 1.98838 0.00009 0.00038 -0.00016 0.00022 1.98861 A46 2.08838 -0.00011 -0.00019 -0.00018 -0.00037 2.08801 A47 2.20634 0.00002 -0.00019 0.00035 0.00016 2.20650 A48 2.11508 0.00008 -0.00001 0.00041 0.00040 2.11548 A49 2.09664 -0.00008 -0.00011 -0.00010 -0.00021 2.09642 A50 2.07147 0.00000 0.00012 -0.00030 -0.00018 2.07128 A51 2.11046 0.00000 -0.00008 0.00016 0.00009 2.11055 A52 2.09785 -0.00002 0.00019 -0.00044 -0.00025 2.09760 A53 2.07474 0.00002 -0.00011 0.00027 0.00016 2.07490 A54 2.09182 0.00006 -0.00009 0.00046 0.00037 2.09219 A55 2.09862 0.00002 -0.00011 0.00037 0.00026 2.09888 A56 2.09271 -0.00008 0.00020 -0.00083 -0.00063 2.09208 A57 2.09541 0.00005 -0.00013 0.00042 0.00028 2.09570 A58 2.09727 0.00007 -0.00008 0.00053 0.00045 2.09772 A59 2.09050 -0.00012 0.00021 -0.00094 -0.00073 2.08977 A60 2.09202 0.00009 -0.00015 0.00072 0.00057 2.09259 A61 2.09268 -0.00009 0.00021 -0.00085 -0.00065 2.09203 A62 2.09848 -0.00001 -0.00006 0.00013 0.00008 2.09856 A63 2.11007 -0.00004 -0.00002 -0.00010 -0.00012 2.10995 A64 2.08347 -0.00002 0.00009 -0.00041 -0.00032 2.08314 A65 2.08961 0.00006 -0.00007 0.00052 0.00044 2.09006 A66 2.10386 0.00022 0.00038 0.00015 0.00053 2.10438 A67 2.14036 -0.00029 -0.00028 -0.00045 -0.00073 2.13963 A68 2.03890 0.00007 -0.00009 0.00029 0.00020 2.03909 A69 2.09396 -0.00001 0.00012 -0.00002 0.00010 2.09406 A70 2.09043 -0.00004 -0.00005 -0.00021 -0.00026 2.09017 A71 2.09879 0.00005 -0.00007 0.00023 0.00016 2.09895 A72 2.06799 0.00013 0.00015 0.00037 0.00052 2.06850 A73 2.07481 0.00000 0.00011 -0.00014 -0.00004 2.07477 A74 2.14039 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3.13232 D26 -0.00559 -0.00012 -0.00093 -0.00245 -0.00338 -0.00896 D27 -3.11823 -0.00007 -0.00072 -0.00146 -0.00218 -3.12041 D28 0.01279 0.00002 0.00018 -0.00039 -0.00021 0.01258 D29 -3.14146 0.00002 0.00031 0.00028 0.00058 -3.14087 D30 0.92217 0.00002 0.00334 0.00042 0.00375 0.92593 D31 3.03367 0.00012 0.00310 0.00141 0.00451 3.03818 D32 -1.13012 0.00012 0.00331 0.00034 0.00364 -1.12648 D33 3.05091 -0.00009 0.00339 -0.00089 0.00250 3.05341 D34 -1.12078 0.00001 0.00315 0.00011 0.00326 -1.11752 D35 0.99862 0.00001 0.00336 -0.00097 0.00239 1.00101 D36 -1.14586 -0.00006 0.00291 -0.00014 0.00277 -1.14309 D37 0.96564 0.00004 0.00267 0.00086 0.00353 0.96917 D38 3.08503 0.00004 0.00288 -0.00022 0.00267 3.08770 D39 -1.06843 0.00016 0.00430 0.00425 0.00855 -1.05989 D40 1.06760 0.00019 0.00473 0.00366 0.00838 1.07599 D41 3.13041 0.00020 0.00447 0.00446 0.00893 3.13933 D42 3.10876 -0.00010 0.00340 0.00338 0.00678 3.11553 D43 -1.03839 -0.00007 0.00383 0.00279 0.00661 -1.03178 D44 1.02441 -0.00006 0.00357 0.00359 0.00716 1.03157 D45 0.99528 0.00011 0.00413 0.00413 0.00826 1.00354 D46 3.13132 0.00014 0.00455 0.00354 0.00810 3.13942 D47 -1.08906 0.00015 0.00430 0.00435 0.00864 -1.08042 D48 -0.00956 -0.00003 -0.00014 0.00062 0.00048 -0.00908 D49 -3.13821 -0.00002 -0.00023 0.00176 0.00153 -3.13669 D50 2.07089 0.00009 0.00057 0.00101 0.00157 2.07246 D51 -1.05777 0.00011 0.00048 0.00214 0.00262 -1.05515 D52 -2.10639 -0.00003 0.00053 0.00028 0.00081 -2.10557 D53 1.04814 -0.00001 0.00045 0.00142 0.00186 1.05001 D54 1.00824 0.00011 0.00112 -0.00150 -0.00038 1.00785 D55 3.10271 0.00010 0.00118 -0.00151 -0.00033 3.10238 D56 -1.09170 0.00014 0.00109 -0.00083 0.00026 -1.09144 D57 -1.14192 -0.00013 0.00109 -0.00170 -0.00062 -1.14253 D58 0.95256 -0.00014 0.00115 -0.00171 -0.00057 0.95199 D59 3.04133 -0.00010 0.00106 -0.00103 0.00003 3.04136 D60 3.08218 -0.00001 0.00129 -0.00218 -0.00089 3.08129 D61 -1.10653 -0.00002 0.00135 -0.00219 -0.00084 -1.10737 D62 0.98224 0.00002 0.00127 -0.00151 -0.00024 0.98200 D63 2.36706 0.00002 0.00452 -0.00817 -0.00365 2.36342 D64 -0.80604 -0.00004 0.00430 -0.00925 -0.00494 -0.81098 D65 -1.75666 -0.00001 0.00431 -0.00830 -0.00400 -1.76066 D66 1.35343 -0.00007 0.00409 -0.00938 -0.00529 1.34813 D67 0.30877 -0.00002 0.00426 -0.00817 -0.00391 0.30487 D68 -2.86433 -0.00007 0.00405 -0.00925 -0.00520 -2.86953 D69 -0.01398 0.00010 0.00065 0.00304 0.00369 -0.01029 D70 3.14128 0.00009 0.00052 0.00232 0.00283 -3.13907 D71 3.10584 -0.00001 0.00006 0.00018 0.00023 3.10607 D72 -0.02209 -0.00001 -0.00008 -0.00054 -0.00062 -0.02271 D73 2.87789 0.00000 0.00087 -0.00045 0.00042 2.87831 D74 -0.26554 0.00000 0.00080 -0.00063 0.00017 -0.26536 D75 -0.27808 0.00001 0.00101 0.00031 0.00132 -0.27675 D76 2.86168 0.00001 0.00095 0.00013 0.00108 2.86275 D77 3.13018 -0.00001 -0.00008 -0.00049 -0.00057 3.12961 D78 -0.02928 -0.00002 0.00002 -0.00091 -0.00090 -0.03018 D79 -0.00960 -0.00001 -0.00001 -0.00031 -0.00032 -0.00993 D80 3.11412 -0.00001 0.00008 -0.00074 -0.00066 3.11347 D81 -3.13322 0.00001 0.00008 0.00048 0.00056 -3.13265 D82 -0.00029 0.00001 -0.00014 0.00114 0.00100 0.00071 D83 0.00658 0.00000 0.00002 0.00031 0.00032 0.00691 D84 3.13951 0.00001 -0.00021 0.00097 0.00076 3.14028 D85 0.00610 0.00000 -0.00001 0.00007 0.00006 0.00616 D86 3.13853 0.00000 0.00007 -0.00010 -0.00003 3.13850 D87 -3.11786 0.00001 -0.00011 0.00050 0.00039 -3.11747 D88 0.01457 0.00001 -0.00003 0.00033 0.00030 0.01487 D89 3.13880 0.00000 0.00017 0.00013 0.00030 3.13910 D90 0.00056 0.00000 0.00003 0.00018 0.00021 0.00076 D91 0.00634 0.00001 0.00009 0.00030 0.00039 0.00673 D92 -3.13191 0.00000 -0.00005 0.00035 0.00030 -3.13161 D93 3.14142 0.00000 -0.00017 -0.00014 -0.00030 3.14111 D94 0.00315 -0.00001 -0.00001 -0.00049 -0.00049 0.00266 D95 -0.00353 0.00000 -0.00002 -0.00019 -0.00021 -0.00374 D96 3.14139 0.00000 0.00014 -0.00054 -0.00040 3.14099 D97 -0.00011 0.00000 0.00000 -0.00006 -0.00006 -0.00017 D98 -3.13301 -0.00001 0.00022 -0.00072 -0.00049 -3.13350 D99 3.13814 0.00000 -0.00016 0.00029 0.00013 3.13828 D100 0.00524 -0.00001 0.00006 -0.00037 -0.00031 0.00494 D101 -3.12912 0.00000 0.00003 0.00013 0.00016 -3.12896 D102 0.01258 -0.00001 0.00013 -0.00075 -0.00062 0.01196 D103 0.00026 -0.00002 0.00011 -0.00095 -0.00084 -0.00058 D104 -3.14122 -0.00003 0.00020 -0.00182 -0.00162 3.14035 D105 -0.00965 -0.00002 -0.00013 -0.00085 -0.00099 -0.01063 D106 3.12978 0.00000 -0.00028 -0.00007 -0.00035 3.12943 D107 -3.13876 0.00000 -0.00022 0.00025 0.00002 -3.13873 D108 0.00068 0.00002 -0.00037 0.00103 0.00066 0.00133 D109 3.14099 0.00001 -0.00002 0.00041 0.00039 3.14138 D110 -0.00110 0.00002 0.00021 0.00037 0.00058 -0.00052 D111 -0.00072 0.00002 -0.00011 0.00129 0.00117 0.00046 D112 3.14038 0.00003 0.00012 0.00125 0.00136 -3.14144 D113 -3.14111 0.00001 -0.00005 0.00017 0.00012 -3.14099 D114 0.00011 0.00000 0.00007 -0.00013 -0.00006 0.00005 D115 0.00098 0.00000 -0.00028 0.00021 -0.00007 0.00091 D116 -3.14098 -0.00001 -0.00016 -0.00009 -0.00025 -3.14123 D117 -0.00004 0.00000 0.00002 -0.00016 -0.00014 -0.00018 D118 -3.14112 0.00000 0.00011 -0.00005 0.00006 -3.14106 D119 -3.14126 0.00000 -0.00010 0.00014 0.00005 -3.14121 D120 0.00084 0.00001 -0.00001 0.00025 0.00024 0.00109 D121 3.13867 0.00001 0.00016 0.00029 0.00045 3.13912 D122 -0.00080 0.00000 0.00031 -0.00048 -0.00017 -0.00097 D123 -0.00342 0.00001 0.00007 0.00019 0.00026 -0.00316 D124 3.14030 -0.00001 0.00022 -0.00058 -0.00036 3.13993 Item Value Threshold Converged? Maximum Force 0.000615 0.000002 NO RMS Force 0.000132 0.000001 NO Maximum Displacement 0.036742 0.000006 NO RMS Displacement 0.009891 0.000004 NO Predicted change in Energy=-1.221002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979533 7.968543 6.700514 2 9 0 -2.001247 10.821966 2.785819 3 9 0 2.376865 9.352410 -0.093377 4 8 0 1.104679 8.431332 4.459672 5 7 0 1.122332 11.237643 5.084872 6 7 0 2.146936 10.962787 5.938635 7 7 0 2.688585 12.697872 4.577209 8 7 0 -0.488629 7.370451 6.502713 9 7 0 3.759092 4.176808 12.015004 10 6 0 3.054690 11.863426 5.591700 11 6 0 1.468421 12.270649 4.285686 12 6 0 -0.099189 10.449535 5.105015 13 6 0 -0.044422 9.200451 4.167088 14 6 0 -1.346516 8.336916 4.375840 15 6 0 -1.369673 7.104324 3.447774 16 6 0 -1.469639 7.886539 5.812749 17 6 0 -2.191143 7.262770 8.065424 18 6 0 -0.869182 7.015972 7.787754 19 6 0 2.978313 4.661585 11.300518 20 6 0 0.120254 6.418428 8.702080 21 6 0 -0.122692 6.334636 10.084999 22 6 0 0.807141 5.757949 10.938900 23 6 0 2.014396 5.254824 10.422813 24 6 0 2.272259 5.340132 9.044329 25 6 0 1.332869 5.916175 8.198561 26 6 0 0.073274 9.649651 2.707278 27 6 0 1.186794 9.290169 1.939451 28 6 0 1.288114 9.716838 0.621355 29 6 0 0.317057 10.500402 0.011633 30 6 0 -0.798238 10.867070 0.764301 31 6 0 -0.896899 10.440270 2.081394 32 1 0 4.011341 11.924733 6.092485 33 1 0 0.810837 12.675014 3.529569 34 1 0 0.941258 7.996346 5.320316 35 1 0 -2.206383 8.969213 4.141687 36 1 0 -2.742167 7.054318 8.970354 37 1 0 -1.038546 6.737948 10.503173 38 1 0 0.609943 5.701622 12.003643 39 1 0 3.202909 4.953276 8.644112 40 1 0 1.530868 5.973941 7.135000 41 1 0 1.966215 8.680652 2.376549 42 1 0 0.432598 10.812934 -1.019653 43 1 0 -1.589802 11.477014 0.344077 44 1 0 -0.933034 11.095254 4.827120 45 1 0 -0.237966 10.125143 6.136563 46 1 0 -0.486854 6.484182 3.617890 47 1 0 -2.261616 6.502229 3.639990 48 1 0 -1.384034 7.410668 2.399385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.942055 0.000000 3 F 8.761453 5.442172 0.000000 4 O 4.681488 4.261889 4.816337 0.000000 5 N 5.488407 3.900664 5.651745 2.875164 0.000000 6 N 5.985537 5.212246 6.247508 3.111575 1.361716 7 N 7.681311 5.359349 5.753578 4.552575 2.200713 8 N 2.569327 5.293040 7.459733 2.799663 4.422741 9 N 9.382436 12.748234 13.240479 9.068071 10.238877 10 C 7.267148 5.875382 6.251781 4.106496 2.093440 11 C 6.642576 4.048071 5.340186 3.860433 1.351139 12 C 4.122781 3.022450 5.861553 2.436987 1.453834 13 C 4.068258 2.892470 4.902784 1.413359 2.520673 14 C 2.864708 3.021971 5.904972 2.454445 3.874552 15 C 3.730796 3.828568 5.624072 2.984510 5.096518 16 C 1.753463 4.249899 7.199076 2.958839 4.298606 17 C 1.727036 6.370099 9.581196 5.022889 5.971802 18 C 2.557941 6.386432 8.837873 4.120133 5.393904 19 C 8.221431 11.629549 12.336386 8.032351 9.237069 20 C 4.002224 7.674246 9.542568 4.797801 6.108452 21 C 4.720797 8.771723 10.906607 6.127550 7.112722 22 C 6.098323 10.000202 11.708771 7.015404 8.024714 23 C 6.794049 10.268502 11.292114 6.817392 8.067435 24 C 6.323237 9.353198 9.980330 5.651357 7.195850 25 C 5.005314 8.029999 9.036253 4.511914 6.169068 26 C 5.300159 2.384141 3.638483 2.370440 3.045520 27 C 6.463180 3.636805 2.356382 2.663805 3.700065 28 C 7.630566 4.089757 1.352416 4.052019 4.718402 29 C 7.875211 3.629607 2.360450 4.968547 5.189388 30 C 6.956877 2.352828 3.620924 4.817643 4.742704 31 C 5.637648 1.364365 4.078063 3.701129 3.705938 32 H 8.055648 6.949917 6.895887 4.828935 3.135881 33 H 6.824418 3.448879 5.159252 4.354340 2.140568 34 H 4.156720 4.802722 5.762634 0.978072 3.254877 35 H 2.854243 2.305027 6.252101 3.369505 4.137114 36 H 2.458520 7.279602 10.660062 6.086101 6.894311 37 H 4.443198 8.784279 11.436229 6.632108 7.367132 38 H 6.793117 10.862988 12.758846 8.037883 8.875779 39 H 7.147866 9.790013 9.817253 5.831721 7.516000 40 H 4.950852 7.409086 8.023665 3.657565 5.663611 41 H 6.607889 4.526973 2.592379 2.267997 3.819078 42 H 8.906974 4.517223 2.602171 6.012215 6.158031 43 H 7.392227 2.561343 4.521035 5.785718 5.467002 44 H 4.180202 2.320059 6.180957 3.373985 2.076353 45 H 3.533434 3.849962 6.800486 2.735627 2.047955 46 H 4.233125 4.669271 5.495554 2.651974 5.228470 47 H 3.468759 4.411069 6.601293 3.965509 5.996910 48 H 4.621315 3.488157 4.912086 3.388248 5.304662 6 7 8 9 10 6 N 0.000000 7 N 2.270987 0.000000 8 N 4.491021 6.494895 0.000000 9 N 9.250449 11.361131 7.656881 0.000000 10 C 1.324965 1.363644 5.794125 10.041868 0.000000 11 C 2.214300 1.325256 5.723390 11.423650 2.094697 12 C 2.450189 3.620121 3.403818 10.098582 3.490402 13 C 3.323591 4.457519 3.000227 10.064466 4.327292 14 C 4.641308 5.944789 2.488697 10.086157 5.769334 15 C 5.784347 7.002346 3.190566 10.405383 6.842548 16 C 4.749607 6.478141 1.305672 8.920185 6.027774 17 C 6.085416 8.094425 2.313485 7.779950 7.402980 18 C 5.300336 7.432986 1.386293 6.881236 6.611901 19 C 8.315415 10.481828 6.509729 1.164093 9.190372 20 C 5.691684 7.939918 2.472711 5.407538 6.923394 21 C 6.615385 8.872981 3.746944 4.842456 7.800834 22 C 7.340848 9.600702 4.894787 3.517388 8.421454 23 C 7.259908 9.488128 5.109618 2.596373 8.251999 24 C 6.424585 8.617704 4.266674 3.519787 7.422009 25 C 5.589120 7.806636 2.882477 4.845327 6.717900 26 C 4.057840 4.430366 4.462713 11.409251 4.702078 27 C 4.439932 4.563505 5.226444 11.587922 4.842480 28 C 5.528421 5.147491 6.576680 12.907862 5.694995 29 C 6.220259 5.594417 7.251196 13.997013 6.363146 30 C 5.954573 5.481608 6.726929 13.860273 6.256322 31 C 4.941282 4.917474 5.398012 12.632728 5.473818 32 H 2.103572 2.154875 6.415567 9.755521 1.081538 33 H 3.243529 2.150350 6.218246 12.365852 3.153718 34 H 3.261250 5.070473 1.958158 8.206577 4.415264 35 H 5.114171 6.168734 3.328838 10.979215 6.177208 36 H 6.954910 8.980115 3.356728 7.734101 8.255081 37 H 6.987959 9.193979 4.087316 5.644678 8.194369 38 H 8.174749 10.412501 5.852528 3.498903 9.222669 39 H 6.674497 8.762590 4.904669 3.503591 7.555750 40 H 5.167148 7.286552 2.535428 5.657659 6.276133 41 H 4.234296 4.637109 4.976758 10.788829 4.653175 42 H 7.167928 6.321973 8.323782 15.000200 7.189500 43 H 6.747350 6.141213 7.483665 14.768690 7.018417 44 H 3.277077 3.968244 4.108438 11.024818 4.132387 45 H 2.535465 4.197049 2.790201 9.269046 3.762990 46 H 5.690397 7.043695 3.017893 9.688321 6.736077 47 H 6.679497 7.985540 3.477424 10.573427 7.798380 48 H 6.132829 7.020232 4.200079 11.374080 7.051255 11 12 13 14 15 11 C 0.000000 12 C 2.538732 0.000000 13 C 3.424745 1.562983 0.000000 14 C 4.838001 2.559429 1.576299 0.000000 15 C 5.953804 3.943477 2.582141 1.543089 0.000000 16 C 5.494046 2.991316 2.542795 1.510863 2.492982 17 C 7.263448 4.826568 4.853868 3.934490 4.692825 18 C 6.733536 4.424854 4.308294 3.689702 4.369637 19 C 10.458752 9.019736 8.979090 8.953400 9.302556 20 C 7.454568 5.407111 5.322868 4.954631 5.504368 21 C 8.449847 6.460122 6.575765 6.172630 6.797068 22 C 9.333692 7.540996 7.644175 7.373132 7.916326 23 C 9.337249 7.728599 7.677291 7.573699 7.970178 24 C 8.445289 6.873715 6.637511 6.623522 6.906335 25 C 7.463799 5.672051 5.379235 5.258544 5.593336 26 C 3.362653 2.533515 1.531887 2.554050 3.018131 27 C 3.803603 3.608140 2.546823 3.641750 3.686255 28 C 4.470099 4.750228 3.822896 4.789741 4.677361 29 C 4.767279 5.110615 4.369022 5.147276 5.117174 30 C 4.416778 4.416424 3.863265 4.443591 4.656804 31 C 3.715364 3.127093 2.571768 3.144954 3.635800 32 H 3.138570 4.477473 5.251483 6.672776 7.693253 33 H 1.080574 2.874532 3.634623 4.918276 5.982800 34 H 4.429224 2.673390 1.936845 2.498386 3.105240 35 H 4.942105 2.749476 2.174440 1.092702 2.158567 36 H 8.178341 5.783915 5.912281 4.970156 5.690793 37 H 8.692112 6.618035 6.870093 6.340013 7.072661 38 H 10.171330 8.404559 8.607066 8.303968 8.893219 39 H 8.691851 7.323791 6.973335 7.096791 7.248272 40 H 6.911659 5.177728 4.658370 4.634216 4.825613 41 H 4.096424 3.852190 2.742058 3.884522 3.841937 42 H 5.598615 6.158443 5.452516 6.197359 6.079463 43 H 5.051621 5.093542 4.710239 5.116103 5.366732 44 H 2.727947 1.090631 2.194436 2.825428 4.245087 45 H 3.307673 1.090221 2.184341 2.743498 4.199487 46 H 6.144286 4.252745 2.806329 2.178561 1.092192 47 H 6.899621 4.733245 3.531881 2.178293 1.093174 48 H 5.942562 4.266845 2.850027 2.183052 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.446262 0.000000 18 C 2.240331 1.373168 0.000000 19 C 7.765321 6.629877 5.717155 0.000000 20 C 3.609895 2.541810 1.473782 4.243451 0.000000 21 C 4.740758 3.036215 2.509741 3.727307 1.406595 22 C 5.999337 4.417132 3.784495 2.459018 2.431339 23 C 6.349576 5.222613 4.284880 1.432283 2.811169 24 C 5.561394 4.957494 3.775721 2.459538 2.431251 25 C 4.174743 3.774877 2.495464 3.728756 1.405782 26 C 3.890127 6.287647 5.799631 10.351996 6.810334 27 C 4.901964 7.283429 6.603155 10.595418 7.424119 28 C 6.156766 8.575654 7.956500 11.935530 8.805767 29 C 6.608896 9.035313 8.603283 12.985107 9.603391 30 C 5.900946 8.260603 8.010298 12.797743 9.145620 31 C 4.557695 6.897840 6.655008 11.550009 7.813021 32 H 6.813693 8.006072 7.126667 8.996892 7.229796 33 H 5.774338 7.673216 7.278692 11.371044 8.147186 34 H 2.463122 4.229147 3.213577 7.143741 3.821021 35 H 2.123069 4.278773 4.347076 9.832883 5.719872 36 H 3.504624 1.079804 2.215420 6.624102 2.944449 37 H 4.848215 2.747097 2.734864 4.591535 2.165375 38 H 6.886631 5.078664 4.657150 2.680530 3.413784 39 H 6.201077 5.896137 4.644350 2.681793 3.413618 40 H 3.795975 4.047238 2.696694 4.600969 2.154795 41 H 4.923736 7.187302 6.331807 9.839434 6.966891 42 H 7.672288 10.100807 9.678945 14.003798 10.673394 43 H 6.543113 8.817067 8.707957 13.688000 9.918155 44 H 3.399303 5.172754 5.040831 9.929532 6.164206 45 H 2.575504 3.965927 3.576564 8.176878 4.522160 46 H 2.783860 4.826112 4.220989 8.622762 5.120732 47 H 2.695259 4.490863 4.405309 9.461951 5.595094 48 H 3.447438 5.725145 5.427281 10.286772 6.555256 21 22 23 24 25 21 C 0.000000 22 C 1.387914 0.000000 23 C 2.418111 1.406039 0.000000 24 C 2.794248 2.431161 1.404988 0.000000 25 C 2.419176 2.794796 2.418504 1.389102 0.000000 26 C 8.090642 9.134742 9.089111 7.972810 6.758669 27 C 8.763553 9.675267 9.430608 8.201238 7.112076 28 C 10.148410 11.061459 10.793778 9.543091 8.477092 29 C 10.909614 11.922090 11.780905 10.584933 9.437839 30 C 10.386275 11.497949 11.519334 10.417958 9.182657 31 C 9.028473 10.162839 10.244207 9.194424 7.928369 32 H 8.017454 8.472536 8.199220 7.422584 6.907426 33 H 9.167634 10.136271 10.199244 9.292407 8.231276 34 H 5.157080 6.049537 5.890929 4.763960 3.572781 35 H 6.826838 8.099114 8.429959 7.567322 6.189149 36 H 2.936328 4.260673 5.288923 5.299847 4.300808 37 H 1.084582 2.134669 3.395080 3.878601 3.407368 38 H 2.149106 1.084314 2.161282 3.413431 3.879086 39 H 3.878650 3.413686 2.160386 1.084407 2.150056 40 H 3.401008 3.878156 3.400095 2.144041 1.083376 41 H 8.323913 9.121376 8.745341 7.464049 6.476054 42 H 11.986525 12.988462 12.818920 11.602571 10.476841 43 H 11.112246 12.276128 12.380905 11.325688 10.057726 44 H 7.139007 8.298728 8.608702 7.821776 6.582080 45 H 5.474611 6.574730 6.867684 6.136176 4.943153 46 H 6.479080 7.469875 7.353541 6.194174 4.961509 47 H 6.792733 7.952692 8.114616 7.149361 5.834753 48 H 7.862409 8.969729 8.976212 7.861989 6.576131 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.414835 1.389133 0.000000 29 C 2.837202 2.436718 1.388772 0.000000 30 C 2.452917 2.794271 2.386699 1.394574 0.000000 31 C 1.399302 2.384252 2.725684 2.400253 1.388029 32 H 5.669567 5.671568 6.498002 7.256254 7.255359 33 H 3.220711 3.758589 4.175680 4.165169 3.674845 34 H 3.211663 3.628293 5.016038 5.902715 5.658990 35 H 2.778013 4.057894 5.016293 5.076380 4.122070 36 H 7.340883 8.358789 9.645619 10.074375 9.255011 37 H 8.395840 9.208871 10.580051 11.227918 10.580786 38 H 10.114215 10.700391 12.088770 12.919844 12.449403 39 H 8.191248 8.235644 9.524841 10.659196 10.633605 40 H 5.936341 6.173288 7.516368 8.526697 8.363806 41 H 2.152108 1.081694 2.148071 3.409405 3.875819 42 H 3.920760 3.412320 2.150870 1.083779 2.168036 43 H 3.419035 3.877757 3.384894 2.168041 1.084064 44 H 2.756111 4.011313 4.951968 5.010538 4.071453 45 H 3.476054 4.510307 5.736999 6.161464 5.452115 46 H 3.341130 3.673121 4.751820 5.457232 5.239240 47 H 4.028390 4.749313 5.660959 5.983304 5.427974 48 H 2.689161 3.217642 3.952238 4.259287 3.868252 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.163488 4.168295 0.000000 34 H 4.454458 5.045184 5.011358 0.000000 35 H 2.850187 7.155474 4.817807 3.499040 0.000000 36 H 7.894774 8.809820 8.591752 5.270466 5.222060 37 H 9.200741 8.476926 9.343454 5.689042 6.841849 38 H 11.098486 9.232465 10.976269 7.074065 8.967675 39 H 9.486032 7.467635 9.565866 5.042119 8.103087 40 H 7.168060 6.530813 7.643426 2.780439 5.647887 41 H 3.373544 5.339924 4.315007 3.191328 4.539775 42 H 3.394544 8.039031 4.930094 6.956084 6.083005 43 H 2.138509 8.038498 4.164809 6.579078 4.592502 44 H 2.822998 5.170690 2.687074 3.655057 2.571241 45 H 4.120424 4.614876 3.794503 2.566827 3.031562 46 H 4.263753 7.480439 6.325994 2.687824 3.067005 47 H 4.449702 8.646865 6.896045 3.913347 2.518087 48 H 3.084949 7.945177 5.814474 3.779131 2.478091 36 37 38 39 40 36 H 0.000000 37 H 2.313429 0.000000 38 H 4.718821 2.458230 0.000000 39 H 6.313853 4.962972 4.309285 0.000000 40 H 4.774366 4.304670 4.962454 2.472832 0.000000 41 H 8.263902 8.879455 10.168335 7.396289 5.491691 42 H 11.135823 12.310374 13.991540 11.636089 9.545702 43 H 9.762214 11.223630 13.196193 11.593956 9.281112 44 H 6.063704 7.156454 9.109035 8.330627 6.133920 45 H 4.871483 5.584022 7.396560 6.698927 4.621485 46 H 5.836125 6.912011 8.493304 6.420353 4.086761 47 H 5.380382 6.975296 8.879049 7.569777 5.184315 48 H 6.719311 8.138998 9.956834 8.128680 5.743421 41 42 43 44 45 41 H 0.000000 42 H 4.293343 0.000000 43 H 4.959420 2.528016 0.000000 44 H 4.499027 6.010774 4.546950 0.000000 45 H 4.591588 7.220398 6.099829 1.771688 0.000000 46 H 3.518942 6.410170 6.071467 4.787827 4.434214 47 H 4.921013 6.895886 6.005237 4.926488 4.842885 48 H 3.582952 5.154162 4.560899 4.435478 4.759027 46 47 48 46 H 0.000000 47 H 1.774991 0.000000 48 H 1.774277 1.770456 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): 0.2271114 0.0712933 0.0647912 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 3103.1853092032 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.004760 0.002347 -0.003109 Rot= 1.000000 -0.000074 -0.000014 0.000096 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3179 790. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3046 3019. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041507 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 0.000086515 0.000144302 0.000091208 2 9 -0.000059443 0.000020785 -0.000010697 3 9 -0.000155833 0.000054340 0.000097590 4 8 -0.000172658 -0.000064047 0.000015816 5 7 -0.000131308 -0.000217219 -0.000049840 6 7 0.000029183 0.000097901 -0.000104767 7 7 -0.000139024 -0.000120274 0.000018620 8 7 0.000118130 0.000029253 -0.000010499 9 7 0.000073584 0.000071349 -0.000010712 10 6 0.000201366 0.000003133 0.000119674 11 6 0.000054162 0.000204089 -0.000047199 12 6 0.000047140 0.000176063 0.000073936 13 6 0.000175913 -0.000047361 0.000164366 14 6 -0.000073617 -0.000108126 0.000000807 15 6 0.000024385 0.000008517 -0.000037399 16 6 -0.000062817 -0.000079832 -0.000086898 17 6 -0.000069911 -0.000158684 0.000079377 18 6 -0.000061571 0.000140165 -0.000025846 19 6 -0.000183693 -0.000127411 -0.000010298 20 6 -0.000043553 0.000030134 0.000044796 21 6 -0.000003412 -0.000033005 0.000102928 22 6 -0.000109430 0.000064100 0.000027476 23 6 0.000119546 0.000038327 -0.000032930 24 6 -0.000017866 0.000035944 -0.000079409 25 6 0.000137600 -0.000064764 -0.000044556 26 6 0.000125698 0.000027037 0.000031530 27 6 -0.000059935 0.000003497 0.000033473 28 6 0.000235209 -0.000101603 -0.000162091 29 6 -0.000109734 0.000064488 0.000065711 30 6 -0.000000460 0.000017386 -0.000039453 31 6 0.000048518 -0.000051509 -0.000085830 32 1 -0.000008983 -0.000004338 -0.000000775 33 1 0.000007939 -0.000048004 0.000012925 34 1 -0.000060208 0.000118421 -0.000168601 35 1 0.000016568 -0.000071348 0.000005321 36 1 0.000011190 -0.000023893 -0.000017422 37 1 0.000028469 -0.000020384 0.000005589 38 1 -0.000017659 0.000011484 -0.000007908 39 1 0.000001635 0.000000211 -0.000019647 40 1 0.000000356 -0.000010222 0.000025427 41 1 -0.000005970 0.000001548 0.000013431 42 1 0.000009581 -0.000010999 0.000012183 43 1 0.000016275 -0.000011736 0.000013588 44 1 0.000006206 -0.000089114 0.000047400 45 1 -0.000042806 0.000034134 -0.000033253 46 1 -0.000032927 0.000032835 0.000006420 47 1 0.000043170 0.000043672 -0.000015679 48 1 0.000004482 -0.000009243 -0.000007883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000235209 RMS 0.000079924 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 0.000250281 RMS 0.000048566 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.16D-05 DEPred=-1.22D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 4.0531D-01 1.0890D-01 Trust test= 9.53D-01 RLast= 3.63D-02 DXMaxT set to 2.41D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00257 0.00466 0.00702 0.00881 Eigenvalues --- 0.01012 0.01108 0.01184 0.01510 0.01539 Eigenvalues --- 0.01634 0.01694 0.01721 0.01738 0.01892 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02120 0.02129 0.02129 0.02157 0.02161 Eigenvalues --- 0.02163 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02295 0.02391 0.02410 Eigenvalues --- 0.02464 0.02809 0.02915 0.04333 0.04423 Eigenvalues --- 0.05051 0.05376 0.05489 0.05561 0.05736 Eigenvalues --- 0.05869 0.06853 0.07911 0.09664 0.12742 Eigenvalues --- 0.15747 0.15956 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16043 0.16530 0.17848 Eigenvalues --- 0.18291 0.19064 0.20427 0.21966 0.22173 Eigenvalues --- 0.22358 0.22763 0.22869 0.23453 0.23674 Eigenvalues --- 0.23771 0.24030 0.24529 0.24864 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25109 0.25353 Eigenvalues --- 0.26496 0.26664 0.28232 0.28712 0.29014 Eigenvalues --- 0.29646 0.31499 0.32192 0.34279 0.34343 Eigenvalues --- 0.34507 0.34658 0.34848 0.34874 0.35226 Eigenvalues --- 0.35260 0.35355 0.35387 0.35437 0.35465 Eigenvalues --- 0.35554 0.35678 0.35807 0.35829 0.35949 Eigenvalues --- 0.37002 0.37804 0.40603 0.41134 0.41860 Eigenvalues --- 0.42390 0.42691 0.43345 0.44761 0.45247 Eigenvalues --- 0.45874 0.46078 0.46231 0.46394 0.46553 Eigenvalues --- 0.47208 0.47516 0.47904 0.49196 0.50557 Eigenvalues --- 0.51549 0.52629 0.52978 0.54007 0.58342 Eigenvalues --- 0.61713 0.63641 1.25352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.45845391D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89872 0.07974 -0.00021 -0.00213 0.02387 Iteration 1 RMS(Cart)= 0.00314408 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31356 0.00004 0.00002 0.00012 0.00014 3.31370 R2 3.26362 0.00001 -0.00006 0.00026 0.00020 3.26382 R3 2.57828 0.00005 -0.00005 0.00029 0.00024 2.57852 R4 2.55570 -0.00019 0.00010 -0.00078 -0.00067 2.55502 R5 2.67086 -0.00025 0.00009 -0.00091 -0.00082 2.67004 R6 1.84829 -0.00019 -0.00010 0.00007 -0.00004 1.84825 R7 2.57327 0.00006 0.00001 0.00009 0.00010 2.57337 R8 2.55328 0.00007 -0.00006 0.00038 0.00032 2.55360 R9 2.74735 -0.00004 0.00014 -0.00072 -0.00058 2.74677 R10 2.50382 -0.00001 0.00000 -0.00003 -0.00003 2.50380 R11 2.57691 0.00002 0.00003 -0.00010 -0.00007 2.57685 R12 2.50437 -0.00003 0.00009 -0.00043 -0.00034 2.50403 R13 2.46736 0.00003 0.00001 -0.00003 -0.00002 2.46734 R14 2.61971 0.00004 0.00004 -0.00005 -0.00001 2.61970 R15 2.19982 0.00001 0.00003 -0.00011 -0.00008 2.19974 R16 2.04381 -0.00001 -0.00003 0.00008 0.00006 2.04387 R17 2.04199 -0.00003 -0.00005 0.00015 0.00009 2.04208 R18 2.95361 0.00005 0.00005 0.00004 0.00008 2.95369 R19 2.06099 -0.00007 -0.00008 0.00013 0.00005 2.06105 R20 2.06022 -0.00004 -0.00007 0.00017 0.00010 2.06032 R21 2.97877 0.00003 0.00001 0.00018 0.00019 2.97896 R22 2.89485 0.00004 0.00001 0.00003 0.00004 2.89489 R23 2.91602 -0.00002 -0.00002 0.00001 -0.00002 2.91600 R24 2.85512 0.00002 0.00002 0.00005 0.00007 2.85519 R25 2.06491 -0.00006 -0.00006 0.00010 0.00005 2.06495 R26 2.06394 -0.00004 -0.00004 0.00005 0.00001 2.06395 R27 2.06580 -0.00006 -0.00008 0.00015 0.00007 2.06587 R28 2.06419 0.00000 -0.00005 0.00023 0.00018 2.06437 R29 2.59491 -0.00002 -0.00001 -0.00002 -0.00002 2.59489 R30 2.04053 -0.00002 -0.00003 0.00009 0.00006 2.04059 R31 2.78504 -0.00001 0.00000 -0.00002 -0.00002 2.78503 R32 2.70662 -0.00006 -0.00005 0.00007 0.00002 2.70664 R33 2.65808 0.00005 0.00004 -0.00006 -0.00002 2.65806 R34 2.65654 0.00010 0.00005 0.00000 0.00005 2.65659 R35 2.62278 -0.00011 -0.00002 -0.00013 -0.00015 2.62263 R36 2.04956 -0.00003 -0.00005 0.00015 0.00010 2.04966 R37 2.65703 0.00009 0.00004 0.00004 0.00008 2.65710 R38 2.04906 0.00000 -0.00004 0.00014 0.00011 2.04916 R39 2.65504 0.00004 0.00003 -0.00004 -0.00001 2.65503 R40 2.62502 -0.00010 -0.00002 -0.00011 -0.00013 2.62489 R41 2.04923 0.00001 -0.00003 0.00015 0.00012 2.04935 R42 2.04728 -0.00003 -0.00003 0.00007 0.00004 2.04732 R43 2.64475 -0.00003 0.00000 -0.00006 -0.00006 2.64469 R44 2.64430 0.00005 0.00001 0.00006 0.00006 2.64436 R45 2.62508 0.00004 -0.00002 0.00016 0.00015 2.62523 R46 2.04411 0.00000 -0.00001 0.00005 0.00004 2.04415 R47 2.62440 0.00005 0.00000 0.00011 0.00011 2.62451 R48 2.63536 -0.00007 -0.00003 -0.00004 -0.00007 2.63530 R49 2.04805 -0.00001 -0.00003 0.00008 0.00005 2.04810 R50 2.62299 -0.00002 0.00001 -0.00008 -0.00007 2.62292 R51 2.04858 -0.00002 -0.00004 0.00010 0.00006 2.04864 A1 1.55873 0.00006 0.00002 0.00016 0.00018 1.55891 A2 1.86328 -0.00018 -0.00013 -0.00055 -0.00067 1.86260 A3 1.90968 -0.00008 0.00003 -0.00040 -0.00038 1.90930 A4 2.11075 0.00004 -0.00003 0.00020 0.00017 2.11092 A5 2.26252 0.00004 0.00000 0.00022 0.00022 2.26274 A6 1.78660 0.00012 0.00000 0.00052 0.00052 1.78712 A7 1.78603 0.00012 -0.00003 0.00058 0.00056 1.78658 A8 1.96563 -0.00003 -0.00003 0.00006 0.00003 1.96566 A9 2.01177 -0.00014 0.00000 -0.00061 -0.00061 2.01116 A10 2.12151 0.00006 -0.00001 0.00033 0.00032 2.12183 A11 2.14989 0.00007 0.00001 0.00027 0.00028 2.15017 A12 1.93070 -0.00003 0.00000 -0.00009 -0.00010 1.93061 A13 2.14613 -0.00002 -0.00003 0.00000 -0.00004 2.14609 A14 2.20630 0.00005 0.00004 0.00011 0.00015 2.20645 A15 1.97737 -0.00010 0.00000 -0.00043 -0.00043 1.97694 A16 1.89431 0.00007 0.00007 0.00024 0.00030 1.89462 A17 1.85601 0.00004 -0.00002 0.00036 0.00034 1.85635 A18 1.92521 0.00001 0.00005 -0.00031 -0.00026 1.92495 A19 1.91183 0.00003 -0.00006 0.00040 0.00034 1.91217 A20 1.89646 -0.00004 -0.00005 -0.00024 -0.00028 1.89617 A21 1.91681 0.00004 -0.00007 0.00065 0.00057 1.91738 A22 1.92417 -0.00009 -0.00002 -0.00068 -0.00070 1.92347 A23 1.86960 -0.00002 0.00003 -0.00071 -0.00068 1.86892 A24 1.90645 0.00005 0.00001 0.00063 0.00064 1.90709 A25 1.91793 -0.00002 0.00006 -0.00007 -0.00001 1.91792 A26 1.92869 0.00003 -0.00001 0.00017 0.00015 1.92885 A27 1.95017 -0.00007 0.00001 -0.00058 -0.00057 1.94960 A28 1.93539 -0.00008 -0.00003 -0.00012 -0.00015 1.93524 A29 1.88037 0.00007 0.00002 0.00028 0.00031 1.88067 A30 1.90992 0.00012 0.00008 0.00019 0.00027 1.91019 A31 1.89814 -0.00003 -0.00003 -0.00007 -0.00010 1.89804 A32 1.88827 -0.00001 -0.00006 0.00032 0.00026 1.88853 A33 1.92595 -0.00002 0.00003 -0.00031 -0.00028 1.92567 A34 1.92457 0.00000 -0.00005 0.00019 0.00014 1.92471 A35 1.93202 0.00002 0.00000 0.00013 0.00013 1.93215 A36 1.89588 0.00001 0.00000 0.00005 0.00006 1.89594 A37 1.89585 0.00000 0.00004 -0.00017 -0.00013 1.89572 A38 1.88862 -0.00001 -0.00003 0.00011 0.00008 1.88870 A39 1.98004 -0.00004 -0.00001 -0.00016 -0.00017 1.97988 A40 2.13855 0.00010 -0.00005 0.00042 0.00037 2.13892 A41 2.16418 -0.00006 0.00006 -0.00019 -0.00013 2.16405 A42 1.93169 -0.00008 0.00000 -0.00032 -0.00032 1.93137 A43 2.10397 0.00005 -0.00003 0.00040 0.00037 2.10434 A44 2.24726 0.00003 0.00004 -0.00005 -0.00001 2.24725 A45 1.98861 0.00009 0.00001 0.00025 0.00026 1.98887 A46 2.08801 -0.00005 0.00002 -0.00027 -0.00025 2.08777 A47 2.20650 -0.00004 -0.00004 0.00000 -0.00003 2.20646 A48 2.11548 0.00001 -0.00005 0.00021 0.00016 2.11564 A49 2.09642 -0.00005 0.00001 -0.00022 -0.00020 2.09622 A50 2.07128 0.00004 0.00003 0.00001 0.00004 2.07132 A51 2.11055 -0.00002 -0.00002 0.00000 -0.00002 2.11053 A52 2.09760 0.00003 0.00005 -0.00004 0.00001 2.09761 A53 2.07490 -0.00001 -0.00003 0.00004 0.00001 2.07491 A54 2.09219 -0.00002 -0.00005 0.00013 0.00007 2.09227 A55 2.09888 -0.00001 -0.00004 0.00008 0.00004 2.09892 A56 2.09208 0.00003 0.00009 -0.00020 -0.00011 2.09196 A57 2.09570 -0.00004 -0.00004 0.00004 -0.00001 2.09569 A58 2.09772 -0.00001 -0.00006 0.00021 0.00015 2.09786 A59 2.08977 0.00005 0.00010 -0.00024 -0.00014 2.08962 A60 2.09259 -0.00003 -0.00008 0.00022 0.00015 2.09274 A61 2.09203 0.00003 0.00009 -0.00024 -0.00014 2.09189 A62 2.09856 0.00000 -0.00001 0.00001 0.00000 2.09855 A63 2.10995 -0.00002 0.00001 -0.00011 -0.00010 2.10985 A64 2.08314 0.00002 0.00005 -0.00010 -0.00005 2.08309 A65 2.09006 0.00000 -0.00006 0.00021 0.00015 2.09021 A66 2.10438 -0.00005 0.00001 -0.00018 -0.00017 2.10421 A67 2.13963 0.00008 0.00002 0.00015 0.00018 2.13981 A68 2.03909 -0.00003 -0.00003 0.00003 0.00000 2.03909 A69 2.09406 0.00002 -0.00001 0.00012 0.00012 2.09418 A70 2.09017 -0.00003 0.00003 -0.00024 -0.00022 2.08996 A71 2.09895 0.00000 -0.00002 0.00012 0.00010 2.09905 A72 2.06850 0.00003 -0.00005 0.00030 0.00025 2.06876 A73 2.07477 0.00002 0.00001 0.00001 0.00002 2.07480 A74 2.13991 -0.00004 0.00003 -0.00031 -0.00028 2.13963 A75 2.06075 0.00003 -0.00002 0.00023 0.00020 2.06096 A76 2.10126 -0.00003 0.00005 -0.00038 -0.00033 2.10093 A77 2.12118 0.00000 -0.00003 0.00016 0.00013 2.12130 A78 2.08074 -0.00001 0.00000 -0.00005 -0.00005 2.08069 A79 2.12078 0.00001 -0.00003 0.00020 0.00017 2.12095 A80 2.08166 0.00000 0.00004 -0.00015 -0.00012 2.08154 A81 2.08097 0.00004 -0.00002 0.00020 0.00018 2.08115 A82 2.05040 -0.00006 -0.00001 -0.00018 -0.00018 2.05022 A83 2.15182 0.00003 0.00002 -0.00002 0.00000 2.15182 A84 3.13986 0.00009 -0.00003 0.00405 0.00402 3.14388 A85 3.14515 -0.00017 -0.00036 -0.00654 -0.00690 3.13825 D1 0.00267 -0.00009 -0.00029 -0.00301 -0.00330 -0.00063 D2 3.11462 -0.00004 -0.00026 -0.00027 -0.00054 3.11409 D3 0.00436 0.00009 0.00030 0.00308 0.00338 0.00774 D4 -3.11439 0.00004 0.00007 0.00163 0.00169 -3.11270 D5 1.25908 0.00002 0.00062 -0.00302 -0.00240 1.25668 D6 -0.84247 -0.00001 0.00067 -0.00378 -0.00311 -0.84558 D7 -2.94185 0.00001 0.00068 -0.00316 -0.00249 -2.94433 D8 0.00098 0.00000 0.00004 -0.00031 -0.00027 0.00071 D9 3.12133 0.00001 -0.00012 0.00059 0.00047 3.12180 D10 -0.00198 0.00001 -0.00001 0.00029 0.00028 -0.00170 D11 -3.13277 -0.00001 0.00018 -0.00107 -0.00089 -3.13366 D12 -3.11990 0.00000 0.00016 -0.00071 -0.00055 -3.12045 D13 0.03249 -0.00002 0.00035 -0.00207 -0.00172 0.03078 D14 -1.55209 0.00000 0.00009 -0.00012 -0.00003 -1.55211 D15 2.58644 0.00001 -0.00003 0.00040 0.00037 2.58681 D16 0.54893 0.00001 0.00001 0.00037 0.00037 0.54930 D17 1.56348 0.00001 -0.00010 0.00098 0.00088 1.56436 D18 -0.58118 0.00002 -0.00022 0.00149 0.00128 -0.57990 D19 -2.61869 0.00002 -0.00018 0.00146 0.00128 -2.61741 D20 0.00029 0.00000 -0.00005 0.00023 0.00018 0.00048 D21 3.13421 0.00000 -0.00001 0.00000 -0.00001 3.13420 D22 -0.00143 0.00001 0.00004 -0.00007 -0.00003 -0.00146 D23 -3.13520 0.00000 0.00000 0.00017 0.00017 -3.13504 D24 0.00199 -0.00001 -0.00001 -0.00014 -0.00015 0.00183 D25 3.13232 0.00001 -0.00022 0.00128 0.00107 3.13338 D26 -0.00896 0.00006 0.00019 0.00207 0.00226 -0.00670 D27 -3.12041 0.00001 0.00017 -0.00072 -0.00056 -3.12096 D28 0.01258 0.00002 0.00005 0.00038 0.00044 0.01302 D29 -3.14087 -0.00001 0.00000 -0.00095 -0.00095 3.14136 D30 0.92593 0.00002 0.00002 0.00275 0.00276 0.92869 D31 3.03818 -0.00004 -0.00004 0.00270 0.00266 3.04084 D32 -1.12648 0.00003 -0.00001 0.00326 0.00325 -1.12323 D33 3.05341 0.00004 0.00015 0.00252 0.00267 3.05608 D34 -1.11752 -0.00002 0.00009 0.00248 0.00256 -1.11496 D35 1.00101 0.00005 0.00012 0.00304 0.00315 1.00416 D36 -1.14309 0.00001 0.00009 0.00229 0.00237 -1.14071 D37 0.96917 -0.00004 0.00002 0.00224 0.00227 0.97143 D38 3.08770 0.00002 0.00006 0.00280 0.00286 3.09056 D39 -1.05989 0.00000 -0.00062 0.00243 0.00181 -1.05807 D40 1.07599 0.00005 -0.00053 0.00218 0.00165 1.07764 D41 3.13933 0.00003 -0.00060 0.00268 0.00208 3.14141 D42 3.11553 -0.00003 -0.00052 0.00166 0.00114 3.11667 D43 -1.03178 0.00002 -0.00043 0.00141 0.00098 -1.03080 D44 1.03157 0.00001 -0.00051 0.00191 0.00140 1.03297 D45 1.00354 -0.00006 -0.00060 0.00124 0.00063 1.00418 D46 3.13942 -0.00001 -0.00051 0.00099 0.00048 3.13989 D47 -1.08042 -0.00003 -0.00059 0.00149 0.00090 -1.07952 D48 -0.00908 -0.00005 -0.00118 -0.00106 -0.00224 -0.01132 D49 -3.13669 -0.00007 -0.00147 -0.00138 -0.00286 -3.13954 D50 2.07246 -0.00002 -0.00122 -0.00074 -0.00196 2.07050 D51 -1.05515 -0.00004 -0.00151 -0.00106 -0.00257 -1.05772 D52 -2.10557 0.00005 -0.00117 0.00010 -0.00107 -2.10664 D53 1.05001 0.00003 -0.00146 -0.00022 -0.00168 1.04832 D54 1.00785 -0.00003 0.00021 0.00081 0.00102 1.00888 D55 3.10238 -0.00003 0.00021 0.00079 0.00100 3.10338 D56 -1.09144 -0.00003 0.00014 0.00114 0.00128 -1.09016 D57 -1.14253 0.00004 0.00019 0.00122 0.00141 -1.14113 D58 0.95199 0.00004 0.00018 0.00120 0.00139 0.95338 D59 3.04136 0.00004 0.00011 0.00155 0.00166 3.04302 D60 3.08129 0.00000 0.00023 0.00076 0.00099 3.08228 D61 -1.10737 0.00000 0.00022 0.00075 0.00097 -1.10640 D62 0.98200 0.00000 0.00015 0.00109 0.00125 0.98324 D63 2.36342 0.00000 0.00074 -0.00493 -0.00418 2.35923 D64 -0.81098 0.00006 0.00077 -0.00189 -0.00112 -0.81210 D65 -1.76066 -0.00006 0.00079 -0.00561 -0.00482 -1.76548 D66 1.34813 -0.00001 0.00082 -0.00258 -0.00176 1.34637 D67 0.30487 -0.00003 0.00077 -0.00540 -0.00463 0.30024 D68 -2.86953 0.00002 0.00080 -0.00237 -0.00157 -2.87110 D69 -0.01029 -0.00008 -0.00027 -0.00265 -0.00292 -0.01321 D70 -3.13907 -0.00005 -0.00021 -0.00120 -0.00141 -3.14049 D71 3.10607 -0.00002 -0.00001 -0.00103 -0.00104 3.10503 D72 -0.02271 0.00001 0.00005 0.00041 0.00046 -0.02225 D73 2.87831 0.00002 0.00000 0.00145 0.00146 2.87977 D74 -0.26536 0.00002 0.00002 0.00116 0.00119 -0.26418 D75 -0.27675 -0.00001 -0.00006 -0.00006 -0.00012 -0.27687 D76 2.86275 -0.00001 -0.00003 -0.00035 -0.00039 2.86237 D77 3.12961 0.00000 0.00006 -0.00033 -0.00028 3.12933 D78 -0.03018 0.00000 0.00010 -0.00048 -0.00037 -0.03056 D79 -0.00993 0.00000 0.00003 -0.00005 -0.00002 -0.00994 D80 3.11347 0.00000 0.00008 -0.00019 -0.00011 3.11335 D81 -3.13265 0.00000 -0.00006 0.00036 0.00031 -3.13235 D82 0.00071 0.00000 -0.00013 0.00053 0.00040 0.00111 D83 0.00691 0.00000 -0.00003 0.00008 0.00005 0.00695 D84 3.14028 0.00000 -0.00011 0.00025 0.00014 3.14042 D85 0.00616 0.00000 0.00000 -0.00016 -0.00017 0.00599 D86 3.13850 0.00000 0.00001 0.00003 0.00004 3.13853 D87 -3.11747 -0.00001 -0.00005 -0.00002 -0.00007 -3.11754 D88 0.01487 0.00000 -0.00004 0.00017 0.00013 0.01500 D89 3.13910 0.00001 -0.00002 0.00065 0.00063 3.13973 D90 0.00076 0.00001 -0.00002 0.00035 0.00032 0.00109 D91 0.00673 0.00001 -0.00004 0.00046 0.00042 0.00716 D92 -3.13161 0.00000 -0.00004 0.00015 0.00012 -3.13149 D93 3.14111 -0.00001 0.00002 -0.00062 -0.00060 3.14051 D94 0.00266 -0.00001 0.00006 -0.00050 -0.00044 0.00222 D95 -0.00374 -0.00001 0.00002 -0.00031 -0.00029 -0.00403 D96 3.14099 0.00000 0.00006 -0.00019 -0.00013 3.14086 D97 -0.00017 0.00000 0.00001 0.00010 0.00011 -0.00006 D98 -3.13350 0.00001 0.00008 -0.00006 0.00001 -3.13349 D99 3.13828 0.00000 -0.00003 -0.00002 -0.00006 3.13822 D100 0.00494 0.00000 0.00004 -0.00019 -0.00015 0.00479 D101 -3.12896 -0.00001 -0.00007 -0.00028 -0.00036 -3.12932 D102 0.01196 -0.00001 -0.00002 -0.00075 -0.00077 0.01119 D103 -0.00058 0.00001 0.00021 0.00002 0.00023 -0.00035 D104 3.14035 0.00001 0.00026 -0.00044 -0.00018 3.14016 D105 -0.01063 0.00000 0.00001 0.00006 0.00007 -0.01056 D106 3.12943 0.00000 0.00009 0.00009 0.00017 3.12960 D107 -3.13873 -0.00002 -0.00027 -0.00025 -0.00052 -3.13925 D108 0.00133 -0.00002 -0.00020 -0.00022 -0.00042 0.00091 D109 3.14138 0.00000 -0.00009 0.00007 -0.00001 3.14136 D110 -0.00052 0.00000 -0.00009 0.00026 0.00017 -0.00035 D111 0.00046 0.00000 -0.00014 0.00054 0.00040 0.00086 D112 -3.14144 0.00000 -0.00014 0.00073 0.00059 -3.14086 D113 -3.14099 -0.00001 -0.00006 -0.00015 -0.00021 -3.14120 D114 0.00005 0.00000 0.00003 0.00001 0.00004 0.00010 D115 0.00091 -0.00001 -0.00005 -0.00034 -0.00039 0.00052 D116 -3.14123 0.00000 0.00003 -0.00018 -0.00014 -3.14137 D117 -0.00018 0.00001 0.00007 0.00014 0.00020 0.00003 D118 -3.14106 0.00001 0.00009 0.00024 0.00033 -3.14073 D119 -3.14121 0.00000 -0.00002 -0.00003 -0.00005 -3.14126 D120 0.00109 0.00000 0.00000 0.00008 0.00008 0.00117 D121 3.13912 0.00001 0.00014 0.00017 0.00031 3.13943 D122 -0.00097 0.00001 0.00006 0.00014 0.00020 -0.00076 D123 -0.00316 0.00001 0.00011 0.00007 0.00018 -0.00298 D124 3.13993 0.00000 0.00004 0.00004 0.00008 3.14001 Item Value Threshold Converged? Maximum Force 0.000250 0.000002 NO RMS Force 0.000049 0.000001 NO Maximum Displacement 0.017084 0.000006 NO RMS Displacement 0.003146 0.000004 NO Predicted change in Energy=-2.767833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978552 7.974198 6.703184 2 9 0 -2.002986 10.818734 2.784447 3 9 0 2.379908 9.355002 -0.090315 4 8 0 1.104053 8.430775 4.459752 5 7 0 1.121901 11.238801 5.082772 6 7 0 2.149211 10.965308 5.933803 7 7 0 2.684978 12.701155 4.571819 8 7 0 -0.489233 7.370401 6.503798 9 7 0 3.761438 4.174188 12.010515 10 6 0 3.055162 11.867042 5.585055 11 6 0 1.464736 12.272781 4.283159 12 6 0 -0.098494 10.449604 5.106277 13 6 0 -0.044316 9.200572 4.168173 14 6 0 -1.346311 8.336618 4.376557 15 6 0 -1.367629 7.103766 3.448807 16 6 0 -1.469904 7.886878 5.813665 17 6 0 -2.191518 7.264882 8.067173 18 6 0 -0.869787 7.017266 7.789201 19 6 0 2.975721 4.655882 11.299436 20 6 0 0.119262 6.418409 8.703072 21 6 0 -0.123365 6.333984 10.085995 22 6 0 0.806054 5.755755 10.939176 23 6 0 2.012574 5.251431 10.422432 24 6 0 2.270095 5.337575 9.043940 25 6 0 1.331196 5.915184 8.198808 26 6 0 0.073897 9.649903 2.708422 27 6 0 1.188509 9.291709 1.941632 28 6 0 1.290423 9.717966 0.623367 29 6 0 0.318681 10.500129 0.012799 30 6 0 -0.797851 10.865305 0.764292 31 6 0 -0.897049 10.438699 2.081367 32 1 0 4.013022 11.929501 6.083445 33 1 0 0.805058 12.676077 3.528226 34 1 0 0.941102 7.997606 5.321379 35 1 0 -2.206469 8.968152 4.141306 36 1 0 -2.742507 7.056619 8.972204 37 1 0 -1.038655 6.738118 10.504742 38 1 0 0.609141 5.698887 12.003999 39 1 0 3.200260 4.949893 8.643224 40 1 0 1.528914 5.973590 7.135210 41 1 0 1.968522 8.683758 2.379908 42 1 0 0.434826 10.812454 -1.018511 43 1 0 -1.590107 11.473845 0.343259 44 1 0 -0.933915 11.094085 4.830142 45 1 0 -0.234729 10.125370 6.138270 46 1 0 -0.484919 6.484003 3.620881 47 1 0 -2.259797 6.501455 3.639523 48 1 0 -1.379917 7.409698 2.400173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939596 0.000000 3 F 8.761926 5.442107 0.000000 4 O 4.680717 4.261770 4.815092 0.000000 5 N 5.486081 3.901752 5.647310 2.876367 0.000000 6 N 5.986037 5.213508 6.239896 3.112722 1.361770 7 N 7.678699 5.358658 5.746765 4.555001 2.200628 8 N 2.569249 5.293016 7.460090 2.800192 4.424883 9 N 9.382713 12.747505 13.235541 9.066104 10.240583 10 C 7.267059 5.875986 6.243087 4.108657 2.093913 11 C 6.639062 4.047899 5.336502 3.862938 1.351307 12 C 4.119768 3.025597 5.860477 2.437167 1.453530 13 C 4.066942 2.893014 4.902595 1.412925 2.520106 14 C 2.865093 3.021081 5.905485 2.453583 3.874722 15 C 3.734126 3.827014 5.624721 2.981975 5.095696 16 C 1.753537 4.249249 7.199543 2.958742 4.299657 17 C 1.727142 6.369663 9.581814 5.023304 5.973059 18 C 2.557742 6.386146 8.838117 4.120593 5.395641 19 C 8.221321 11.630705 12.335443 8.033320 9.242207 20 C 4.002060 7.674433 9.542419 4.798457 6.111304 21 C 4.720785 8.772603 10.906431 6.128434 7.116191 22 C 6.098226 10.001203 11.708171 7.016229 8.028762 23 C 6.793939 10.269294 11.291240 6.818152 8.071796 24 C 6.322912 9.353265 9.979298 5.651753 7.199560 25 C 5.005034 8.029749 9.035581 4.512243 6.172065 26 C 5.299392 2.384406 3.638349 2.369525 3.043098 27 C 6.463173 3.637001 2.356321 2.662567 3.696263 28 C 7.630796 4.090048 1.352059 4.050857 4.714618 29 C 7.874854 3.629556 2.360212 4.967335 5.186079 30 C 6.955889 2.352774 3.620707 4.816700 4.740698 31 C 5.636276 1.364494 4.077873 3.700390 3.704694 32 H 8.056712 6.950506 6.885522 4.831104 3.136398 33 H 6.819364 3.447904 5.157861 4.356573 2.140739 34 H 4.156155 4.802337 5.761868 0.978054 3.254991 35 H 2.854344 2.303719 6.252289 3.368937 4.137663 36 H 2.458886 7.279336 10.660720 6.086588 6.895795 37 H 4.443303 8.785460 11.436341 6.633113 7.370340 38 H 6.793175 10.864446 12.758340 8.038894 8.880144 39 H 7.147580 9.789909 9.815940 5.831986 7.519758 40 H 4.950387 7.408027 8.022864 3.657367 5.665740 41 H 6.608157 4.527102 2.592645 2.266508 3.814510 42 H 8.906819 4.517239 2.601741 6.010958 6.154631 43 H 7.390803 2.561062 4.520896 5.784833 5.465640 44 H 4.174030 2.324564 6.181968 3.373977 2.076329 45 H 3.532029 3.854298 6.798902 2.735217 2.047988 46 H 4.235503 4.668409 5.497531 2.649237 5.227533 47 H 3.474421 4.408628 6.601613 3.963652 5.996774 48 H 4.624954 3.486748 4.911520 3.384460 5.302590 6 7 8 9 10 6 N 0.000000 7 N 2.270510 0.000000 8 N 4.495513 6.498085 0.000000 9 N 9.254459 11.366711 7.655580 0.000000 10 C 1.324951 1.363609 5.798845 10.048152 0.000000 11 C 2.214186 1.325074 5.725606 11.426901 2.094997 12 C 2.450087 3.619785 3.404003 10.096951 3.490545 13 C 3.323147 4.457137 3.000437 10.062336 4.327168 14 C 4.642596 5.944628 2.488637 10.084257 5.770383 15 C 5.784019 7.001111 3.189929 10.401567 6.842034 16 C 4.752805 6.479390 1.305660 8.919190 6.030770 17 C 6.089856 8.096344 2.313666 7.780746 7.407323 18 C 5.305081 7.436027 1.386285 6.881193 6.616933 19 C 8.323580 10.491510 6.509428 1.164050 9.201157 20 C 5.697704 7.945002 2.472521 5.407508 6.930306 21 C 6.622270 8.878840 3.747019 4.843571 7.808728 22 C 7.348283 9.607923 4.894632 3.519008 8.430476 23 C 7.267383 9.496326 5.109282 2.596340 8.261569 24 C 6.431091 8.625213 4.265980 3.518258 7.430622 25 C 5.594922 7.812630 2.881783 4.844197 6.725204 26 C 4.054664 4.427204 4.462972 11.406591 4.698793 27 C 4.434107 4.558687 5.226815 11.584100 4.836451 28 C 5.522147 5.141446 6.577059 12.903740 5.687809 29 C 6.214943 5.588250 7.251275 13.993401 6.356635 30 C 5.951388 5.477016 6.726926 13.857694 6.252115 31 C 4.939462 4.914467 5.398024 12.630660 5.471377 32 H 2.103771 2.155032 6.421245 9.764135 1.081568 33 H 3.243498 2.150306 6.219278 12.368165 3.154053 34 H 3.262184 5.072112 1.958918 8.204715 4.417160 35 H 5.116017 6.168218 3.329127 10.978272 6.178409 36 H 6.959787 8.982304 3.356893 7.735699 8.259898 37 H 6.994648 9.199067 4.087688 5.646412 8.201739 38 H 8.182560 10.420085 5.852572 3.501674 9.232117 39 H 6.680635 8.770629 4.903912 3.500755 7.564417 40 H 5.171595 7.291611 2.534300 5.656024 6.282132 41 H 4.227090 4.632199 4.977142 10.784218 4.646187 42 H 7.162202 6.315232 8.323866 14.996280 7.182297 43 H 6.745020 6.137049 7.483477 14.766478 7.014953 44 H 3.277242 3.968097 4.106665 11.022208 4.132807 45 H 2.535838 4.196801 2.790741 9.266562 3.763357 46 H 5.689494 7.043118 3.016112 9.682600 6.735522 47 H 6.680498 7.984752 3.477648 10.570948 7.798937 48 H 6.130551 7.017047 4.199357 11.369288 7.048498 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.424753 1.563028 0.000000 14 C 4.837777 2.560126 1.576397 0.000000 15 C 5.952912 3.943671 2.581712 1.543081 0.000000 16 C 5.494607 2.991443 2.542781 1.510901 2.493246 17 C 7.264022 4.825983 4.853820 3.934926 4.694045 18 C 6.735189 4.424242 4.308140 3.689703 4.369708 19 C 10.465580 9.020711 8.979406 8.952879 9.299957 20 C 7.457855 5.406930 5.322828 4.954409 5.503440 21 C 8.453655 6.460383 6.576032 6.172830 6.796545 22 C 9.338525 7.541428 7.644368 7.373025 7.915027 23 C 9.342921 7.729109 7.677387 7.573183 7.967959 24 C 8.450486 6.873736 6.637194 6.622470 6.903476 25 C 7.467877 5.671748 5.378831 5.257565 5.590966 26 C 3.360613 2.533564 1.531909 2.554286 3.018109 27 C 3.800769 3.607225 2.546693 3.642302 3.686802 28 C 4.466715 4.749827 3.822940 4.790294 4.677862 29 C 4.763582 5.110783 4.368953 5.147364 5.117135 30 C 4.413923 4.417549 3.863361 4.443368 4.656227 31 C 3.713459 3.128560 2.571939 3.144594 3.634985 32 H 3.138890 4.477668 5.251411 6.674183 7.692883 33 H 1.080623 2.874688 3.634571 4.917210 5.981432 34 H 4.430487 2.671951 1.935990 2.497974 3.104145 35 H 4.941502 2.751259 2.174775 1.092726 2.158505 36 H 8.179021 5.783472 5.912316 4.970688 5.692137 37 H 8.695261 6.618343 6.870552 6.340703 7.073057 38 H 10.176419 8.405274 8.607495 8.304174 8.892279 39 H 8.697523 7.323837 6.972921 7.095468 7.244774 40 H 6.915065 5.176845 4.657442 4.632600 4.822533 41 H 4.093563 3.850176 2.741625 3.885258 3.843023 42 H 5.594727 6.158661 5.452470 6.197496 6.079485 43 H 5.049077 5.095127 4.710330 5.115576 5.365773 44 H 2.728010 1.090658 2.194307 2.824789 4.244861 45 H 3.307718 1.090275 2.184672 2.745702 4.200805 46 H 6.144080 4.252260 2.805959 2.178354 1.092197 47 H 6.898886 4.733971 3.531722 2.178417 1.093213 48 H 5.940309 4.266858 2.849015 2.183209 1.092419 16 17 18 19 20 16 C 0.000000 17 C 2.446611 0.000000 18 C 2.240337 1.373155 0.000000 19 C 7.765088 6.629839 5.717151 0.000000 20 C 3.609781 2.541769 1.473773 4.243461 0.000000 21 C 4.741039 3.036358 2.509837 3.727305 1.406582 22 C 5.999377 4.417160 3.784467 2.459058 2.431245 23 C 6.349329 5.222607 4.284867 1.432294 2.811169 24 C 5.560684 4.957275 3.775525 2.459650 2.431147 25 C 4.174044 3.774722 2.495333 3.728833 1.405809 26 C 3.890258 6.287817 5.799623 10.352117 6.810318 27 C 4.902381 7.283877 6.603312 10.594975 7.424029 28 C 6.157229 8.576233 7.956724 11.934964 8.805698 29 C 6.608945 9.035533 8.603210 12.984731 9.603179 30 C 5.900750 8.260595 8.010114 12.797892 9.145502 31 C 4.557411 6.897727 6.654797 11.550416 7.812976 32 H 6.817482 8.011877 7.133126 9.010444 7.238505 33 H 5.773657 7.672193 7.278953 11.376599 8.149095 34 H 2.463241 4.229608 3.214115 7.144506 3.821666 35 H 2.123316 4.279462 4.347392 9.833087 5.720134 36 H 3.505028 1.079835 2.215429 6.624023 2.944396 37 H 4.848900 2.747420 2.735069 4.591564 2.165410 38 H 6.886942 5.078842 4.657239 2.680479 3.413769 39 H 6.200219 5.895954 4.644208 2.681850 3.413600 40 H 3.794740 4.046925 2.696429 4.601129 2.154802 41 H 4.924274 7.187777 6.331955 9.838507 6.966633 42 H 7.672393 10.101119 9.678908 14.003261 10.673162 43 H 6.542639 8.816798 8.707584 13.688288 9.917956 44 H 3.397173 5.169404 5.037916 9.929123 6.162039 45 H 2.577183 3.966369 3.576196 8.176791 4.521623 46 H 2.783263 4.826155 4.219880 8.618484 5.118398 47 H 2.696334 4.493503 4.406588 9.459971 5.595207 48 H 3.447858 5.726653 5.427325 10.283577 6.554138 21 22 23 24 25 21 C 0.000000 22 C 1.387835 0.000000 23 C 2.418129 1.406079 0.000000 24 C 2.794166 2.431093 1.404984 0.000000 25 C 2.419218 2.794782 2.418543 1.389032 0.000000 26 C 8.090909 9.134864 9.089058 7.972342 6.758199 27 C 8.763549 9.674969 9.430106 8.200474 7.111507 28 C 10.148471 11.061177 10.793198 9.542202 8.476445 29 C 10.909695 11.921926 11.780431 10.584020 9.437036 30 C 10.386624 11.498186 11.519278 10.417325 9.181970 31 C 9.028917 10.163233 10.244366 9.194003 7.927821 32 H 8.027448 8.483980 8.211287 7.433425 6.916572 33 H 9.169976 10.139676 10.203605 9.296399 8.234126 34 H 5.157742 6.050105 5.891543 4.764394 3.573270 35 H 6.827701 8.099743 8.430119 7.566805 6.188620 36 H 2.936433 4.260693 5.288919 5.299664 4.300706 37 H 1.084633 2.134647 3.395145 3.878568 3.407454 38 H 2.149105 1.084370 2.161295 3.413395 3.879127 39 H 3.878631 3.413654 2.160348 1.084471 2.150044 40 H 3.401036 3.878162 3.400188 2.144089 1.083395 41 H 8.323534 9.120614 8.744428 7.463056 6.475399 42 H 11.986589 12.988236 12.818325 11.601527 10.475958 43 H 11.112624 12.276465 12.380933 11.325053 10.056957 44 H 7.137195 8.297322 8.607678 7.820434 6.580248 45 H 5.474627 6.574607 6.867292 6.135147 4.942024 46 H 6.476954 7.466887 7.349681 6.189828 4.957746 47 H 6.793334 7.952386 8.113173 7.147186 5.833183 48 H 7.861803 8.968197 8.973503 7.858493 6.573270 26 27 28 29 30 26 C 0.000000 27 C 1.399510 0.000000 28 C 2.414958 1.389210 0.000000 29 C 2.837109 2.436653 1.388832 0.000000 30 C 2.452915 2.794273 2.386867 1.394539 0.000000 31 C 1.399334 2.384254 2.725849 2.400156 1.387991 32 H 5.666043 5.664842 6.489675 7.248724 7.250545 33 H 3.219380 3.757427 4.174230 4.162876 3.672539 34 H 3.210867 3.627478 5.015274 5.901783 5.658153 35 H 2.778130 4.058217 5.016609 5.076209 4.121603 36 H 7.341132 8.359273 9.646262 10.074699 9.255139 37 H 8.396360 9.209122 10.580437 11.228355 10.581495 38 H 10.114581 10.700246 12.088669 12.919952 12.450001 39 H 8.190611 8.234673 9.523660 10.657994 10.632712 40 H 5.935384 6.172441 7.515405 8.525429 8.362494 41 H 2.151967 1.081716 2.148218 3.409455 3.875846 42 H 3.920692 3.412206 2.150747 1.083807 2.168103 43 H 3.419017 3.877786 3.385118 2.168133 1.084094 44 H 2.757361 4.012073 4.953618 5.012840 4.074554 45 H 3.476374 4.509143 5.736394 6.161826 5.453829 46 H 3.341822 3.674704 4.753466 5.458323 5.239641 47 H 4.028127 4.749649 5.661025 5.982564 5.426549 48 H 2.688329 3.216992 3.951691 4.258586 3.867316 31 32 33 34 35 31 C 0.000000 32 H 6.507528 0.000000 33 H 3.161713 4.168639 0.000000 34 H 4.453696 5.047498 5.012184 0.000000 35 H 2.849637 7.157064 4.816001 3.498820 0.000000 36 H 7.894797 8.816297 8.590718 5.270954 5.222919 37 H 9.201500 8.486328 9.345074 5.689728 6.843257 38 H 11.099237 9.244454 10.979904 7.074724 8.968707 39 H 9.485405 7.478502 9.570482 5.042520 8.102246 40 H 7.166855 6.538339 7.645759 2.780673 5.646587 41 H 3.373492 5.332074 4.314035 3.190400 4.540259 42 H 3.394529 8.030507 4.927775 6.955134 6.082893 43 H 2.138429 8.034452 4.162475 6.578217 4.591684 44 H 2.826067 5.171158 2.687324 3.653106 2.571669 45 H 4.122537 4.615332 3.794680 2.564619 3.035585 46 H 4.263751 7.479916 6.325694 2.686303 3.066852 47 H 4.448238 8.647815 6.894323 3.913166 2.517782 48 H 3.083772 7.942223 5.812175 3.777064 2.478611 36 37 38 39 40 36 H 0.000000 37 H 2.313704 0.000000 38 H 4.718979 2.458252 0.000000 39 H 6.313715 4.963002 4.309257 0.000000 40 H 4.774153 4.304725 4.962515 2.472946 0.000000 41 H 8.264366 8.879277 10.167621 7.395137 5.491007 42 H 11.136253 12.310837 13.991595 11.634705 9.544359 43 H 9.762101 11.224391 13.196958 11.593058 9.279638 44 H 6.060431 7.154475 9.107877 8.329592 6.131748 45 H 4.872100 5.584429 7.396799 6.697724 4.619696 46 H 5.836202 6.910770 8.490586 6.415447 4.082468 47 H 5.383187 6.976993 8.879155 7.566809 5.181968 48 H 6.721079 8.139503 9.955737 8.124306 5.739710 41 42 43 44 45 41 H 0.000000 42 H 4.293346 0.000000 43 H 4.959473 2.528281 0.000000 44 H 4.498607 6.013277 4.550486 0.000000 45 H 4.588884 7.220797 6.102262 1.771573 0.000000 46 H 3.521123 6.411347 6.071472 4.787146 4.433892 47 H 4.922171 6.895143 6.003208 4.926235 4.845348 48 H 3.582693 5.153586 4.559865 4.436032 4.760221 46 47 48 46 H 0.000000 47 H 1.775063 0.000000 48 H 1.774278 1.770616 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): 0.2271353 0.0712835 0.0647902 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 3103.2531560190 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.004233 0.000808 -0.000238 Rot= 1.000000 -0.000007 -0.000052 0.000095 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 6.66D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3691 3299. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 3688 3588. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041522 A.U. after 8 cycles NFock= 8 Conv=0.65D-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 -0.000018527 -0.000132429 -0.000019449 2 9 0.000058495 0.000007159 0.000006250 3 9 0.000046663 -0.000018012 -0.000015740 4 8 0.000037292 -0.000118358 0.000304980 5 7 0.000183330 0.000072026 0.000014355 6 7 0.000001779 -0.000073276 0.000026383 7 7 0.000049200 0.000083447 -0.000068936 8 7 0.000096837 -0.000043440 -0.000029374 9 7 -0.000061791 -0.000171161 0.000140345 10 6 -0.000057439 -0.000024817 0.000034604 11 6 -0.000037094 0.000042879 -0.000048365 12 6 -0.000084827 0.000020311 0.000016299 13 6 -0.000001618 -0.000006734 -0.000026329 14 6 -0.000137073 -0.000026762 -0.000028909 15 6 0.000018424 -0.000034814 -0.000034938 16 6 -0.000036826 0.000189165 0.000025212 17 6 0.000008184 0.000105958 0.000066053 18 6 -0.000050860 -0.000049026 -0.000048480 19 6 0.000155523 0.000311119 -0.000279781 20 6 -0.000039567 -0.000009548 0.000008625 21 6 -0.000065671 0.000047494 0.000085014 22 6 -0.000060704 -0.000008938 0.000087926 23 6 -0.000140721 -0.000095570 0.000090889 24 6 0.000118738 -0.000061583 -0.000078419 25 6 0.000101398 -0.000010187 -0.000028930 26 6 -0.000041214 0.000054417 -0.000012919 27 6 0.000007645 0.000023566 -0.000003818 28 6 -0.000023268 0.000008887 0.000026951 29 6 -0.000057491 0.000030578 0.000003355 30 6 -0.000017619 0.000030224 -0.000048295 31 6 -0.000009769 -0.000039263 -0.000020114 32 1 -0.000039878 -0.000013724 -0.000016609 33 1 0.000024390 -0.000027908 0.000061645 34 1 0.000026243 0.000032730 -0.000177240 35 1 0.000036869 -0.000079849 0.000045881 36 1 0.000016705 0.000028048 -0.000034694 37 1 0.000054651 -0.000032219 -0.000011973 38 1 -0.000023081 0.000009697 -0.000045396 39 1 -0.000036727 0.000007667 -0.000010912 40 1 0.000004159 -0.000020391 0.000047763 41 1 -0.000019881 -0.000004998 -0.000022807 42 1 -0.000011207 -0.000004278 0.000025429 43 1 0.000040914 -0.000020957 0.000008218 44 1 0.000015685 -0.000063051 0.000017349 45 1 -0.000028538 0.000014694 -0.000067814 46 1 -0.000050860 0.000021233 -0.000011211 47 1 0.000060651 0.000062942 -0.000014136 48 1 -0.000011523 -0.000012948 0.000062059 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311119 RMS 0.000073052 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 0.000280716 RMS 0.000043785 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= -1.51D-07 DEPred=-2.77D-06 R= 5.45D-02 Trust test= 5.45D-02 RLast= 1.87D-02 DXMaxT set to 1.20D-01 ITU= -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00248 0.00390 0.00672 0.00889 Eigenvalues --- 0.00986 0.01099 0.01144 0.01511 0.01517 Eigenvalues --- 0.01640 0.01699 0.01738 0.01877 0.02001 Eigenvalues --- 0.02021 0.02050 0.02085 0.02093 0.02117 Eigenvalues --- 0.02129 0.02129 0.02137 0.02150 0.02161 Eigenvalues --- 0.02166 0.02170 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02225 0.02294 0.02380 0.02438 Eigenvalues --- 0.02498 0.02897 0.04237 0.04409 0.04432 Eigenvalues --- 0.05034 0.05408 0.05526 0.05564 0.05868 Eigenvalues --- 0.06266 0.07040 0.07896 0.09663 0.12726 Eigenvalues --- 0.15648 0.15972 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16019 0.16069 0.16501 0.17819 Eigenvalues --- 0.18336 0.19092 0.20521 0.21995 0.22141 Eigenvalues --- 0.22322 0.22650 0.22915 0.23295 0.23658 Eigenvalues --- 0.23832 0.24266 0.24559 0.24791 0.24995 Eigenvalues --- 0.24999 0.25005 0.25048 0.25109 0.25445 Eigenvalues --- 0.26594 0.26665 0.28242 0.28704 0.29029 Eigenvalues --- 0.29717 0.31756 0.32211 0.34215 0.34346 Eigenvalues --- 0.34505 0.34654 0.34812 0.34965 0.35064 Eigenvalues --- 0.35351 0.35371 0.35390 0.35445 0.35460 Eigenvalues --- 0.35589 0.35647 0.35794 0.35929 0.36266 Eigenvalues --- 0.36342 0.38128 0.40691 0.41141 0.41860 Eigenvalues --- 0.42340 0.42447 0.43653 0.44768 0.45281 Eigenvalues --- 0.45806 0.46081 0.46257 0.46401 0.46564 Eigenvalues --- 0.47242 0.47522 0.47872 0.49147 0.50632 Eigenvalues --- 0.51378 0.52594 0.53443 0.53869 0.58326 Eigenvalues --- 0.61547 0.63736 1.25554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.23158849D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51407 0.49211 0.00159 -0.00514 -0.00264 Iteration 1 RMS(Cart)= 0.00149882 RMS(Int)= 0.00000335 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31370 -0.00001 -0.00007 -0.00006 -0.00013 3.31358 R2 3.26382 -0.00003 -0.00009 0.00007 -0.00002 3.26380 R3 2.57852 -0.00004 -0.00011 0.00011 0.00000 2.57851 R4 2.55502 0.00005 0.00032 -0.00032 0.00000 2.55502 R5 2.67004 0.00012 0.00039 -0.00038 0.00001 2.67005 R6 1.84825 -0.00017 0.00003 -0.00016 -0.00013 1.84812 R7 2.57337 -0.00004 -0.00005 -0.00001 -0.00006 2.57331 R8 2.55360 0.00003 -0.00015 0.00020 0.00005 2.55365 R9 2.74677 0.00013 0.00027 -0.00014 0.00013 2.74690 R10 2.50380 -0.00001 0.00001 0.00000 0.00001 2.50380 R11 2.57685 0.00007 0.00003 0.00001 0.00004 2.57689 R12 2.50403 0.00001 0.00016 -0.00018 -0.00002 2.50401 R13 2.46734 0.00006 0.00001 0.00009 0.00010 2.46744 R14 2.61970 0.00002 0.00000 0.00001 0.00001 2.61971 R15 2.19974 0.00011 0.00004 -0.00001 0.00003 2.19977 R16 2.04387 -0.00004 -0.00002 -0.00003 -0.00005 2.04381 R17 2.04208 -0.00007 -0.00004 -0.00004 -0.00008 2.04200 R18 2.95369 0.00001 -0.00005 0.00005 0.00001 2.95370 R19 2.06105 -0.00005 -0.00002 -0.00007 -0.00008 2.06096 R20 2.06032 -0.00007 -0.00004 -0.00003 -0.00008 2.06025 R21 2.97896 0.00004 -0.00010 0.00022 0.00012 2.97908 R22 2.89489 0.00007 -0.00002 0.00013 0.00011 2.89500 R23 2.91600 -0.00003 0.00001 -0.00005 -0.00004 2.91596 R24 2.85519 -0.00005 -0.00004 -0.00003 -0.00007 2.85512 R25 2.06495 -0.00009 -0.00001 -0.00011 -0.00012 2.06483 R26 2.06395 -0.00005 0.00000 -0.00007 -0.00007 2.06388 R27 2.06587 -0.00009 -0.00003 -0.00009 -0.00012 2.06576 R28 2.06437 -0.00006 -0.00008 0.00002 -0.00006 2.06431 R29 2.59489 0.00001 0.00001 -0.00001 0.00000 2.59489 R30 2.04059 -0.00004 -0.00002 -0.00003 -0.00005 2.04054 R31 2.78503 0.00002 0.00001 0.00002 0.00003 2.78506 R32 2.70664 -0.00008 0.00000 -0.00008 -0.00009 2.70655 R33 2.65806 0.00005 0.00001 0.00005 0.00005 2.65811 R34 2.65659 0.00010 -0.00003 0.00015 0.00012 2.65671 R35 2.62263 -0.00004 0.00008 -0.00014 -0.00006 2.62257 R36 2.04966 -0.00006 -0.00004 -0.00003 -0.00007 2.04958 R37 2.65710 0.00007 -0.00004 0.00013 0.00009 2.65719 R38 2.04916 -0.00004 -0.00005 0.00001 -0.00004 2.04912 R39 2.65503 0.00004 0.00000 0.00004 0.00004 2.65508 R40 2.62489 -0.00005 0.00007 -0.00013 -0.00007 2.62482 R41 2.04935 -0.00003 -0.00006 0.00003 -0.00003 2.04933 R42 2.04732 -0.00005 -0.00001 -0.00004 -0.00006 2.04726 R43 2.64469 0.00000 0.00003 -0.00005 -0.00002 2.64467 R44 2.64436 -0.00002 -0.00003 0.00005 0.00002 2.64438 R45 2.62523 0.00000 -0.00007 0.00008 0.00001 2.62524 R46 2.04415 -0.00002 -0.00002 0.00000 -0.00002 2.04413 R47 2.62451 0.00003 -0.00006 0.00008 0.00003 2.62454 R48 2.63530 -0.00006 0.00004 -0.00010 -0.00006 2.63524 R49 2.04810 -0.00003 -0.00002 -0.00001 -0.00003 2.04806 R50 2.62292 0.00001 0.00003 -0.00005 -0.00001 2.62291 R51 2.04864 -0.00005 -0.00002 -0.00003 -0.00005 2.04859 A1 1.55891 -0.00001 -0.00009 0.00014 0.00004 1.55895 A2 1.86260 0.00003 0.00034 -0.00044 -0.00009 1.86251 A3 1.90930 0.00005 0.00018 -0.00012 0.00006 1.90937 A4 2.11092 -0.00005 -0.00008 0.00017 0.00008 2.11101 A5 2.26274 0.00000 -0.00011 -0.00002 -0.00013 2.26261 A6 1.78712 -0.00006 -0.00026 0.00017 -0.00009 1.78704 A7 1.78658 -0.00007 -0.00027 0.00019 -0.00008 1.78650 A8 1.96566 -0.00006 -0.00002 -0.00008 -0.00009 1.96557 A9 2.01116 0.00007 0.00030 -0.00019 0.00010 2.01126 A10 2.12183 -0.00005 -0.00016 0.00006 -0.00009 2.12173 A11 2.15017 -0.00003 -0.00014 0.00013 -0.00001 2.15016 A12 1.93061 0.00001 0.00005 -0.00004 0.00000 1.93061 A13 2.14609 -0.00002 0.00002 -0.00007 -0.00004 2.14605 A14 2.20645 0.00002 -0.00008 0.00012 0.00004 2.20649 A15 1.97694 0.00005 0.00021 -0.00008 0.00013 1.97708 A16 1.89462 0.00001 -0.00015 0.00029 0.00014 1.89476 A17 1.85635 0.00000 -0.00017 0.00027 0.00010 1.85645 A18 1.92495 -0.00002 0.00012 -0.00014 -0.00002 1.92493 A19 1.91217 -0.00003 -0.00017 -0.00003 -0.00020 1.91198 A20 1.89617 0.00000 0.00014 -0.00031 -0.00017 1.89600 A21 1.91738 0.00000 -0.00028 0.00020 -0.00008 1.91730 A22 1.92347 -0.00005 0.00034 -0.00059 -0.00025 1.92322 A23 1.86892 0.00007 0.00034 -0.00015 0.00019 1.86912 A24 1.90709 0.00001 -0.00031 0.00035 0.00004 1.90713 A25 1.91792 -0.00004 0.00001 0.00005 0.00006 1.91798 A26 1.92885 0.00002 -0.00008 0.00013 0.00005 1.92890 A27 1.94960 0.00000 0.00028 -0.00038 -0.00010 1.94950 A28 1.93524 -0.00010 0.00006 -0.00043 -0.00037 1.93487 A29 1.88067 0.00006 -0.00015 0.00045 0.00030 1.88097 A30 1.91019 0.00008 -0.00014 0.00031 0.00017 1.91036 A31 1.89804 -0.00003 0.00006 -0.00006 0.00000 1.89804 A32 1.88853 -0.00001 -0.00011 0.00013 0.00002 1.88855 A33 1.92567 0.00002 0.00013 -0.00008 0.00006 1.92573 A34 1.92471 -0.00002 -0.00006 -0.00001 -0.00008 1.92464 A35 1.93215 -0.00001 -0.00006 0.00008 0.00002 1.93217 A36 1.89594 0.00000 -0.00003 0.00003 0.00000 1.89594 A37 1.89572 0.00000 0.00006 -0.00003 0.00002 1.89575 A38 1.88870 0.00000 -0.00004 0.00001 -0.00003 1.88868 A39 1.97988 0.00003 0.00009 -0.00005 0.00004 1.97991 A40 2.13892 0.00002 -0.00017 0.00046 0.00029 2.13921 A41 2.16405 -0.00005 0.00005 -0.00037 -0.00032 2.16373 A42 1.93137 0.00001 0.00016 -0.00021 -0.00005 1.93131 A43 2.10434 -0.00002 -0.00018 0.00017 -0.00001 2.10433 A44 2.24725 0.00000 0.00000 0.00005 0.00006 2.24730 A45 1.98887 0.00002 -0.00013 0.00020 0.00007 1.98894 A46 2.08777 0.00002 0.00012 -0.00011 0.00000 2.08777 A47 2.20646 -0.00004 0.00002 -0.00009 -0.00007 2.20639 A48 2.11564 -0.00004 -0.00007 0.00002 -0.00006 2.11559 A49 2.09622 0.00001 0.00010 -0.00011 -0.00001 2.09620 A50 2.07132 0.00002 -0.00002 0.00009 0.00007 2.07139 A51 2.11053 -0.00002 0.00001 -0.00006 -0.00005 2.11048 A52 2.09761 0.00002 -0.00001 0.00008 0.00007 2.09767 A53 2.07491 0.00000 0.00000 -0.00002 -0.00002 2.07489 A54 2.09227 -0.00003 -0.00003 -0.00003 -0.00006 2.09221 A55 2.09892 -0.00002 -0.00002 -0.00005 -0.00007 2.09886 A56 2.09196 0.00005 0.00004 0.00008 0.00013 2.09209 A57 2.09569 0.00002 0.00001 0.00001 0.00002 2.09571 A58 2.09786 -0.00010 -0.00007 -0.00010 -0.00016 2.09770 A59 2.08962 0.00008 0.00006 0.00009 0.00015 2.08977 A60 2.09274 -0.00006 -0.00006 -0.00005 -0.00011 2.09262 A61 2.09189 0.00005 0.00006 0.00006 0.00012 2.09201 A62 2.09855 0.00001 0.00000 -0.00001 -0.00001 2.09855 A63 2.10985 0.00001 0.00005 -0.00004 0.00000 2.10986 A64 2.08309 0.00002 0.00002 0.00003 0.00005 2.08314 A65 2.09021 -0.00003 -0.00007 0.00001 -0.00006 2.09016 A66 2.10421 0.00007 0.00009 -0.00006 0.00003 2.10424 A67 2.13981 -0.00004 -0.00009 0.00012 0.00003 2.13983 A68 2.03909 -0.00003 0.00000 -0.00006 -0.00006 2.03904 A69 2.09418 0.00000 -0.00006 0.00007 0.00002 2.09419 A70 2.08996 0.00001 0.00010 -0.00012 -0.00001 2.08994 A71 2.09905 -0.00001 -0.00005 0.00004 0.00000 2.09905 A72 2.06876 -0.00002 -0.00012 0.00010 -0.00002 2.06874 A73 2.07480 0.00002 -0.00001 0.00004 0.00003 2.07482 A74 2.13963 0.00000 0.00013 -0.00014 -0.00001 2.13962 A75 2.06096 0.00000 -0.00010 0.00012 0.00002 2.06097 A76 2.10093 0.00001 0.00016 -0.00015 0.00000 2.10093 A77 2.12130 -0.00001 -0.00006 0.00004 -0.00002 2.12128 A78 2.08069 -0.00002 0.00002 -0.00006 -0.00004 2.08065 A79 2.12095 -0.00001 -0.00008 0.00006 -0.00001 2.12094 A80 2.08154 0.00002 0.00005 0.00000 0.00005 2.08160 A81 2.08115 -0.00005 -0.00009 0.00005 -0.00004 2.08111 A82 2.05022 0.00001 0.00009 -0.00013 -0.00003 2.05018 A83 2.15182 0.00004 0.00000 0.00007 0.00007 2.15189 A84 3.14388 -0.00026 -0.00197 -0.00379 -0.00576 3.13813 A85 3.13825 0.00028 0.00337 0.00191 0.00528 3.14353 D1 -0.00063 0.00007 0.00161 -0.00101 0.00060 -0.00002 D2 3.11409 0.00004 0.00029 0.00033 0.00063 3.11471 D3 0.00774 -0.00007 -0.00166 0.00100 -0.00066 0.00708 D4 -3.11270 -0.00003 -0.00082 0.00061 -0.00021 -3.11291 D5 1.25668 0.00003 0.00109 0.00046 0.00155 1.25823 D6 -0.84558 0.00005 0.00145 0.00027 0.00171 -0.84387 D7 -2.94433 0.00001 0.00115 0.00054 0.00168 -2.94265 D8 0.00071 0.00001 0.00013 -0.00012 0.00001 0.00073 D9 3.12180 0.00001 -0.00021 0.00089 0.00068 3.12248 D10 -0.00170 0.00000 -0.00013 0.00024 0.00011 -0.00159 D11 -3.13366 0.00001 0.00042 -0.00036 0.00005 -3.13361 D12 -3.12045 -0.00001 0.00025 -0.00089 -0.00064 -3.12109 D13 0.03078 0.00000 0.00080 -0.00149 -0.00069 0.03008 D14 -1.55211 0.00002 0.00002 0.00122 0.00124 -1.55087 D15 2.58681 0.00001 -0.00017 0.00124 0.00107 2.58788 D16 0.54930 0.00001 -0.00018 0.00132 0.00114 0.55045 D17 1.56436 0.00003 -0.00040 0.00246 0.00206 1.56642 D18 -0.57990 0.00002 -0.00059 0.00248 0.00189 -0.57801 D19 -2.61741 0.00001 -0.00059 0.00256 0.00197 -2.61545 D20 0.00048 -0.00001 -0.00009 -0.00004 -0.00013 0.00035 D21 3.13420 0.00000 0.00000 0.00007 0.00007 3.13427 D22 -0.00146 0.00001 0.00002 0.00017 0.00019 -0.00126 D23 -3.13504 0.00000 -0.00008 0.00007 -0.00001 -3.13505 D24 0.00183 0.00000 0.00007 -0.00024 -0.00017 0.00166 D25 3.13338 -0.00001 -0.00050 0.00038 -0.00012 3.13327 D26 -0.00670 -0.00004 -0.00110 0.00073 -0.00037 -0.00707 D27 -3.12096 -0.00002 0.00024 -0.00065 -0.00041 -3.12137 D28 0.01302 -0.00001 -0.00023 0.00007 -0.00015 0.01286 D29 3.14136 0.00001 0.00046 -0.00035 0.00010 3.14146 D30 0.92869 0.00002 -0.00137 0.00139 0.00002 0.92871 D31 3.04084 -0.00003 -0.00133 0.00101 -0.00032 3.04051 D32 -1.12323 -0.00003 -0.00163 0.00143 -0.00020 -1.12343 D33 3.05608 0.00006 -0.00133 0.00161 0.00028 3.05636 D34 -1.11496 0.00000 -0.00129 0.00123 -0.00006 -1.11502 D35 1.00416 0.00000 -0.00159 0.00165 0.00006 1.00422 D36 -1.14071 0.00002 -0.00118 0.00112 -0.00006 -1.14078 D37 0.97143 -0.00004 -0.00114 0.00074 -0.00040 0.97103 D38 3.09056 -0.00004 -0.00144 0.00116 -0.00028 3.09027 D39 -1.05807 -0.00004 -0.00093 0.00120 0.00027 -1.05780 D40 1.07764 0.00000 -0.00088 0.00103 0.00015 1.07779 D41 3.14141 -0.00004 -0.00107 0.00121 0.00014 3.14155 D42 3.11667 -0.00001 -0.00060 0.00110 0.00051 3.11718 D43 -1.03080 0.00002 -0.00055 0.00093 0.00039 -1.03041 D44 1.03297 -0.00001 -0.00074 0.00111 0.00038 1.03335 D45 1.00418 0.00002 -0.00035 0.00073 0.00038 1.00456 D46 3.13989 0.00006 -0.00030 0.00056 0.00026 3.14016 D47 -1.07952 0.00002 -0.00049 0.00075 0.00025 -1.07927 D48 -0.01132 0.00000 0.00103 -0.00035 0.00069 -0.01064 D49 -3.13954 0.00001 0.00134 -0.00089 0.00045 -3.13909 D50 2.07050 0.00002 0.00090 -0.00017 0.00073 2.07124 D51 -1.05772 0.00002 0.00121 -0.00071 0.00050 -1.05722 D52 -2.10664 0.00001 0.00047 0.00038 0.00085 -2.10579 D53 1.04832 0.00002 0.00077 -0.00016 0.00061 1.04894 D54 1.00888 -0.00004 -0.00053 0.00084 0.00032 1.00919 D55 3.10338 -0.00003 -0.00052 0.00083 0.00031 3.10369 D56 -1.09016 -0.00005 -0.00064 0.00088 0.00024 -1.08992 D57 -1.14113 0.00003 -0.00069 0.00143 0.00074 -1.14038 D58 0.95338 0.00004 -0.00067 0.00141 0.00074 0.95412 D59 3.04302 0.00002 -0.00080 0.00147 0.00066 3.04369 D60 3.08228 0.00002 -0.00050 0.00113 0.00063 3.08291 D61 -1.10640 0.00002 -0.00049 0.00111 0.00062 -1.10578 D62 0.98324 0.00000 -0.00062 0.00117 0.00055 0.98379 D63 2.35923 0.00003 0.00195 -0.00235 -0.00040 2.35883 D64 -0.81210 0.00000 0.00049 -0.00086 -0.00037 -0.81247 D65 -1.76548 0.00002 0.00224 -0.00290 -0.00066 -1.76614 D66 1.34637 -0.00001 0.00078 -0.00141 -0.00063 1.34575 D67 0.30024 0.00002 0.00216 -0.00273 -0.00056 0.29968 D68 -2.87110 0.00000 0.00071 -0.00124 -0.00053 -2.87163 D69 -0.01321 0.00006 0.00144 -0.00083 0.00060 -0.01261 D70 -3.14049 0.00004 0.00070 -0.00037 0.00033 -3.14016 D71 3.10503 0.00001 0.00051 -0.00040 0.00011 3.10514 D72 -0.02225 -0.00001 -0.00023 0.00006 -0.00016 -0.02241 D73 2.87977 -0.00001 -0.00071 0.00065 -0.00006 2.87971 D74 -0.26418 -0.00001 -0.00058 0.00055 -0.00003 -0.26420 D75 -0.27687 0.00001 0.00007 0.00017 0.00023 -0.27664 D76 2.86237 0.00002 0.00019 0.00007 0.00026 2.86263 D77 3.12933 0.00000 0.00013 -0.00010 0.00002 3.12935 D78 -0.03056 0.00001 0.00017 -0.00007 0.00010 -0.03046 D79 -0.00994 0.00000 0.00000 -0.00001 0.00000 -0.00995 D80 3.11335 0.00000 0.00005 0.00002 0.00007 3.11342 D81 -3.13235 0.00000 -0.00014 0.00010 -0.00004 -3.13239 D82 0.00111 -0.00001 -0.00018 0.00005 -0.00013 0.00098 D83 0.00695 0.00000 -0.00002 0.00001 -0.00001 0.00694 D84 3.14042 0.00000 -0.00005 -0.00005 -0.00010 3.14031 D85 0.00599 0.00001 0.00008 0.00001 0.00009 0.00608 D86 3.13853 0.00000 -0.00002 0.00003 0.00002 3.13855 D87 -3.11754 0.00000 0.00004 -0.00002 0.00002 -3.11752 D88 0.01500 0.00000 -0.00006 0.00000 -0.00006 0.01494 D89 3.13973 -0.00002 -0.00030 0.00009 -0.00022 3.13952 D90 0.00109 -0.00001 -0.00015 -0.00001 -0.00017 0.00092 D91 0.00716 -0.00001 -0.00020 0.00006 -0.00014 0.00702 D92 -3.13149 0.00000 -0.00005 -0.00004 -0.00009 -3.13158 D93 3.14051 0.00002 0.00029 -0.00009 0.00020 3.14071 D94 0.00222 0.00001 0.00021 -0.00003 0.00018 0.00239 D95 -0.00403 0.00001 0.00014 0.00001 0.00015 -0.00388 D96 3.14086 0.00001 0.00006 0.00007 0.00013 3.14099 D97 -0.00006 0.00000 -0.00005 -0.00001 -0.00006 -0.00012 D98 -3.13349 0.00000 -0.00002 0.00004 0.00003 -3.13346 D99 3.13822 0.00000 0.00003 -0.00007 -0.00004 3.13818 D100 0.00479 0.00000 0.00007 -0.00001 0.00005 0.00484 D101 -3.12932 0.00000 0.00017 -0.00030 -0.00012 -3.12944 D102 0.01119 0.00001 0.00036 -0.00036 0.00000 0.01120 D103 -0.00035 0.00000 -0.00012 0.00021 0.00010 -0.00025 D104 3.14016 0.00001 0.00007 0.00016 0.00023 3.14039 D105 -0.01056 0.00002 -0.00004 0.00053 0.00049 -0.01008 D106 3.12960 0.00000 -0.00008 0.00016 0.00008 3.12969 D107 -3.13925 0.00002 0.00025 0.00001 0.00026 -3.13900 D108 0.00091 0.00000 0.00021 -0.00036 -0.00015 0.00077 D109 3.14136 0.00000 0.00001 -0.00002 -0.00002 3.14135 D110 -0.00035 0.00000 -0.00008 0.00008 -0.00001 -0.00036 D111 0.00086 -0.00001 -0.00018 0.00003 -0.00014 0.00071 D112 -3.14086 -0.00001 -0.00027 0.00014 -0.00013 -3.14099 D113 -3.14120 0.00000 0.00010 -0.00014 -0.00004 -3.14124 D114 0.00010 0.00000 -0.00002 0.00001 -0.00001 0.00009 D115 0.00052 0.00000 0.00019 -0.00024 -0.00005 0.00047 D116 -3.14137 0.00000 0.00007 -0.00009 -0.00002 -3.14139 D117 0.00003 0.00000 -0.00010 0.00010 0.00001 0.00003 D118 -3.14073 -0.00001 -0.00016 0.00010 -0.00006 -3.14079 D119 -3.14126 0.00000 0.00003 -0.00005 -0.00002 -3.14129 D120 0.00117 0.00000 -0.00003 -0.00005 -0.00009 0.00108 D121 3.13943 -0.00002 -0.00014 -0.00016 -0.00030 3.13913 D122 -0.00076 0.00000 -0.00010 0.00020 0.00009 -0.00067 D123 -0.00298 -0.00002 -0.00008 -0.00016 -0.00024 -0.00322 D124 3.14001 0.00001 -0.00004 0.00020 0.00016 3.14017 Item Value Threshold Converged? Maximum Force 0.000281 0.000002 NO RMS Force 0.000044 0.000001 NO Maximum Displacement 0.008176 0.000006 NO RMS Displacement 0.001499 0.000004 NO Predicted change in Energy=-2.056916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978523 7.974289 6.703167 2 9 0 -2.002110 10.820163 2.784592 3 9 0 2.379411 9.353648 -0.090733 4 8 0 1.103447 8.430051 4.459792 5 7 0 1.121599 11.238018 5.083575 6 7 0 2.149131 10.963346 5.933907 7 7 0 2.684037 12.701843 4.574809 8 7 0 -0.489349 7.370127 6.502966 9 7 0 3.757111 4.172971 12.013820 10 6 0 3.054625 11.866090 5.586572 11 6 0 1.463861 12.273589 4.285733 12 6 0 -0.098941 10.448898 5.106328 13 6 0 -0.044692 9.200093 4.167919 14 6 0 -1.346745 8.336023 4.375943 15 6 0 -1.367468 7.103086 3.448330 16 6 0 -1.470281 7.886630 5.813126 17 6 0 -2.190878 7.266053 8.067351 18 6 0 -0.869421 7.017714 7.788715 19 6 0 2.977202 4.657544 11.298290 20 6 0 0.119892 6.419049 8.702449 21 6 0 -0.122190 6.335456 10.085548 22 6 0 0.807444 5.757451 10.938592 23 6 0 2.013660 5.252640 10.421489 24 6 0 2.270647 5.337846 9.042814 25 6 0 1.331509 5.915225 8.197850 26 6 0 0.073829 9.649716 2.708223 27 6 0 1.188108 9.290868 1.941279 28 6 0 1.290222 9.717267 0.623068 29 6 0 0.318970 10.500219 0.012702 30 6 0 -0.797256 10.866011 0.764291 31 6 0 -0.896642 10.439205 2.081281 32 1 0 4.012547 11.927936 6.084858 33 1 0 0.803838 12.677966 3.531741 34 1 0 0.939427 7.995656 5.320521 35 1 0 -2.207023 8.967199 4.140473 36 1 0 -2.741453 7.058521 8.972769 37 1 0 -1.037173 6.739972 10.504493 38 1 0 0.610938 5.701225 12.003503 39 1 0 3.200491 4.949690 8.641850 40 1 0 1.528738 5.972909 7.134152 41 1 0 1.967661 8.682200 2.379354 42 1 0 0.435252 10.812644 -1.018543 43 1 0 -1.589058 11.475204 0.343421 44 1 0 -0.934269 11.093446 4.830238 45 1 0 -0.235676 10.124233 6.138078 46 1 0 -0.484951 6.483289 3.621032 47 1 0 -2.259761 6.500913 3.638549 48 1 0 -1.379099 7.408875 2.399682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940406 0.000000 3 F 8.761688 5.442048 0.000000 4 O 4.680056 4.261855 4.815433 0.000000 5 N 5.485071 3.900959 5.648575 2.876475 0.000000 6 N 5.984903 5.212628 6.240228 3.111921 1.361739 7 N 7.677517 5.357758 5.750694 4.556281 2.200645 8 N 2.569257 5.293156 7.459290 2.799107 4.423845 9 N 9.381994 12.748820 13.238492 9.067965 10.241538 10 C 7.265795 5.875001 6.245004 4.108905 2.093818 11 C 6.637977 4.047076 5.340201 3.864321 1.351333 12 C 4.118929 3.024954 5.860994 2.437106 1.453598 13 C 4.066626 2.893045 4.902649 1.412932 2.520277 14 C 2.865227 3.022060 5.905167 2.453428 3.874924 15 C 3.734764 3.828836 5.623976 2.981495 5.095797 16 C 1.753469 4.249762 7.199155 2.958191 4.299057 17 C 1.727131 6.369840 9.581228 5.022145 5.970924 18 C 2.557687 6.386145 8.837262 4.119299 5.393784 19 C 8.221108 11.629896 12.333718 8.031676 9.239512 20 C 4.002010 7.674225 9.541350 4.797046 6.109184 21 C 4.720690 8.772152 10.905237 6.126879 7.113498 22 C 6.098094 10.000618 11.706824 7.014646 8.025991 23 C 6.793761 10.268686 11.289768 6.816617 8.069315 24 C 6.322860 9.352946 9.977985 5.650503 7.197771 25 C 5.005017 8.029620 9.034460 4.511035 6.170485 26 C 5.299385 2.384387 3.638341 2.369744 3.043488 27 C 6.462954 3.636951 2.356314 2.662909 3.697275 28 C 7.630712 4.089990 1.352059 4.051205 4.715638 29 C 7.875031 3.629484 2.360242 4.967657 5.186744 30 C 6.956308 2.352741 3.620708 4.816980 4.740950 31 C 5.636654 1.364491 4.077818 3.700590 3.704750 32 H 8.055352 6.949462 6.887090 4.831035 3.136261 33 H 6.818268 3.447174 5.162929 4.358420 2.140703 34 H 4.154817 4.802230 5.761889 0.977985 3.256108 35 H 2.854555 2.305185 6.252026 3.368932 4.138331 36 H 2.458847 7.279431 10.660110 6.085336 6.893272 37 H 4.443248 8.784983 11.435172 6.631518 7.367433 38 H 6.792982 10.863694 12.756889 8.037202 8.877063 39 H 7.147510 9.789636 9.814633 5.830962 7.518389 40 H 4.950422 7.408200 8.021971 3.656586 5.664980 41 H 6.607665 4.527051 2.592626 2.266863 3.815866 42 H 8.907016 4.517149 2.601779 6.011272 6.155311 43 H 7.391440 2.561056 4.520866 5.785071 5.465618 44 H 4.173246 2.323711 6.182501 3.373897 2.076457 45 H 3.530552 3.853631 6.799307 2.734985 2.048094 46 H 4.235627 4.670105 5.497339 2.648850 5.227569 47 H 3.475535 4.410391 6.600573 3.963228 5.996821 48 H 4.625779 3.489009 4.910266 3.383768 5.302745 6 7 8 9 10 6 N 0.000000 7 N 2.270604 0.000000 8 N 4.494067 6.497336 0.000000 9 N 9.255275 11.368026 7.656614 0.000000 10 C 1.324956 1.363629 5.797691 10.049232 0.000000 11 C 2.214229 1.325065 5.724954 11.428137 2.094939 12 C 2.450179 3.619840 3.403211 10.098011 3.490566 13 C 3.322745 4.458001 2.999824 10.063986 4.327342 14 C 4.642330 5.945346 2.488436 10.085510 5.770534 15 C 5.783267 7.002123 3.189546 10.402620 6.842018 16 C 4.751938 6.479048 1.305711 8.919949 6.030108 17 C 6.087466 8.093853 2.313726 7.779482 7.404722 18 C 5.302828 7.434082 1.386290 6.881052 6.614705 19 C 8.320183 10.488178 6.509241 1.164067 9.197437 20 C 5.695022 7.942654 2.472539 5.407347 6.927598 21 C 6.619093 8.875474 3.747031 4.841854 7.805181 22 C 7.344953 9.604370 4.894607 3.516706 8.426708 23 C 7.264221 9.493350 5.109171 2.596309 8.258193 24 C 6.428555 8.623364 4.265978 3.520424 7.428203 25 C 5.592626 7.811142 2.881821 4.845680 6.723146 26 C 4.054324 4.428635 4.462485 11.408568 4.699187 27 C 4.434166 4.561583 5.226098 11.586575 4.837750 28 C 5.522269 5.144577 6.576408 12.906355 5.689195 29 C 6.214873 5.590484 7.250820 13.995775 6.357472 30 C 5.951101 5.478114 6.726693 13.859687 6.252324 31 C 4.939048 4.915128 5.397817 12.632436 5.471343 32 H 2.103696 2.155022 6.419931 9.765107 1.081539 33 H 3.243476 2.150281 6.218816 12.369414 3.153969 34 H 3.262945 5.074243 1.957260 8.206857 4.418722 35 H 5.116355 6.169172 3.329026 10.979303 6.178974 36 H 6.957023 8.979147 3.356933 7.733416 8.256730 37 H 6.991400 9.195241 4.087716 5.643821 8.197917 38 H 8.178994 10.415943 5.852501 3.497724 9.227901 39 H 6.678500 8.769459 4.903902 3.504754 7.562578 40 H 5.170100 7.291331 2.534421 5.658319 6.281156 41 H 4.227459 4.635812 4.976205 10.786946 4.648108 42 H 7.162169 6.317570 8.323396 14.998749 7.183204 43 H 6.744597 6.137477 7.483382 14.768288 7.014786 44 H 3.277555 3.967912 4.105981 11.022970 4.132832 45 H 2.536356 4.196738 2.789731 9.267373 3.763550 46 H 5.688470 7.044330 3.015301 9.683570 6.735466 47 H 6.679843 7.985565 3.477754 10.572001 7.798886 48 H 6.129716 7.018245 4.198821 11.370285 7.048472 11 12 13 14 15 11 C 0.000000 12 C 2.538745 0.000000 13 C 3.425783 1.563032 0.000000 14 C 4.838602 2.560218 1.576462 0.000000 15 C 5.954139 3.943675 2.581663 1.543059 0.000000 16 C 5.494318 2.990878 2.542479 1.510865 2.493346 17 C 7.261760 4.824350 4.853060 3.934957 4.694669 18 C 6.733447 4.422879 4.307333 3.689552 4.369700 19 C 10.462805 9.019026 8.978240 8.952465 9.299393 20 C 7.455822 5.405521 5.321960 4.954238 5.503264 21 C 8.450730 6.458605 6.574990 6.172633 6.796516 22 C 9.335495 7.539663 7.643294 7.372783 7.914860 23 C 9.340423 7.727556 7.676349 7.572860 7.967504 24 C 8.448979 6.872679 6.636441 6.622256 6.902913 25 C 7.466657 5.670792 5.378162 5.257403 5.590477 26 C 3.362356 2.533663 1.531966 2.554429 3.018347 27 C 3.803831 3.607640 2.546755 3.642087 3.686267 28 C 4.469905 4.750229 3.823013 4.790146 4.677539 29 C 4.765964 5.110999 4.369028 5.147448 5.117434 30 C 4.415256 4.417568 3.863459 4.443737 4.657125 31 C 3.714371 3.128471 2.572018 3.145066 3.635958 32 H 3.138810 4.477657 5.251378 6.674147 7.692530 33 H 1.080581 2.874557 3.635977 4.918348 5.983379 34 H 4.432440 2.672542 1.935885 2.496931 3.102185 35 H 4.942540 2.751784 2.175011 1.092661 2.158433 36 H 8.176179 5.781600 5.911467 4.970718 5.692912 37 H 8.691896 6.616388 6.869453 6.340532 7.073216 38 H 10.172876 8.403293 8.606294 8.303876 8.892147 39 H 8.696616 7.323077 6.972316 7.095250 7.244032 40 H 6.914931 5.176474 4.657139 4.632541 4.821887 41 H 4.097094 3.850773 2.741667 3.884777 3.841796 42 H 5.597120 6.158873 5.452527 6.197551 6.079768 43 H 5.049708 5.095001 4.710412 5.116092 5.367027 44 H 2.727682 1.090615 2.194265 2.824872 4.245033 45 H 3.307467 1.090235 2.184500 2.745413 4.200361 46 H 6.145508 4.252194 2.806053 2.178348 1.092158 47 H 6.899855 4.733931 3.531620 2.178297 1.093152 48 H 5.941806 4.266904 2.848818 2.183176 1.092385 16 17 18 19 20 16 C 0.000000 17 C 2.446611 0.000000 18 C 2.240312 1.373156 0.000000 19 C 7.764929 6.629656 5.716995 0.000000 20 C 3.609797 2.541736 1.473788 4.243290 0.000000 21 C 4.741000 3.036215 2.509835 3.727246 1.406611 22 C 5.999319 4.416995 3.784424 2.459070 2.431208 23 C 6.349233 5.222446 4.284757 1.432247 2.811043 24 C 5.560730 4.957288 3.775546 2.459513 2.431171 25 C 4.174131 3.774781 2.495389 3.728645 1.405871 26 C 3.890137 6.287368 5.799012 10.350874 6.809558 27 C 4.902052 7.283281 6.602512 10.593498 7.423063 28 C 6.156973 8.575771 7.956013 11.933443 8.804790 29 C 6.608872 9.035294 8.602703 12.983357 9.602463 30 C 5.900882 8.260542 8.009814 12.796747 9.144998 31 C 4.557562 6.897606 6.654483 11.549352 7.812482 32 H 6.816699 8.009114 7.130709 9.006132 7.235495 33 H 5.773494 7.669999 7.277367 11.374092 8.147273 34 H 2.461958 4.228026 3.212520 7.143475 3.820310 35 H 2.123249 4.279547 4.347337 9.832785 5.720073 36 H 3.504995 1.079808 2.215436 6.623878 2.944367 37 H 4.848848 2.747264 2.735093 4.591495 2.165445 38 H 6.886815 5.078597 4.657150 2.680635 3.413700 39 H 6.200274 5.895968 4.644216 2.681768 3.413616 40 H 3.794938 4.047051 2.696523 4.600899 2.154865 41 H 4.923735 7.186948 6.330935 9.836892 6.965461 42 H 7.672309 10.100908 9.678402 14.001826 10.672433 43 H 6.542908 8.816928 8.707439 13.687234 9.917589 44 H 3.396623 5.167872 5.036703 9.927544 6.160785 45 H 2.576181 3.964102 3.574450 8.175271 4.520047 46 H 2.783076 4.826246 4.219360 8.617432 5.117691 47 H 2.696716 4.494938 4.407267 9.460201 5.595760 48 H 3.447922 5.727290 5.427196 10.282626 6.553748 21 22 23 24 25 21 C 0.000000 22 C 1.387802 0.000000 23 C 2.418099 1.406125 0.000000 24 C 2.794313 2.431255 1.405007 0.000000 25 C 2.419346 2.794853 2.418454 1.388996 0.000000 26 C 8.089973 9.133832 9.087997 7.971529 6.757528 27 C 8.762446 9.673758 9.428828 8.199395 7.110571 28 C 10.147418 11.059985 10.791910 9.541105 8.475527 29 C 10.908809 11.920887 11.779300 10.583103 9.436316 30 C 10.385926 11.497341 11.518362 10.416649 9.181488 31 C 9.028224 10.162416 10.243505 9.193396 7.927387 32 H 8.023553 8.479758 8.207405 7.430545 6.914144 33 H 9.167189 10.136813 10.201361 9.295204 8.233205 34 H 5.156431 6.048942 5.890500 4.763567 3.572246 35 H 6.827629 8.099624 8.429904 7.566682 6.188543 36 H 2.936263 4.260507 5.288771 5.299695 4.300773 37 H 1.084593 2.134573 3.395089 3.878677 3.407560 38 H 2.149017 1.084348 2.161395 3.413554 3.879176 39 H 3.878765 3.413821 2.160430 1.084457 2.149997 40 H 3.401138 3.878202 3.400076 2.143997 1.083365 41 H 8.322266 9.119256 8.742994 7.461783 6.474237 42 H 11.985691 12.987170 12.817151 11.600560 10.475204 43 H 11.112054 12.275731 12.380118 11.324483 10.056596 44 H 7.135561 8.295685 8.606241 7.819476 6.579402 45 H 5.472680 6.572809 6.865824 6.134219 4.941101 46 H 6.476373 7.466177 7.348725 6.188786 4.956761 47 H 6.794143 7.953056 8.113481 7.147265 5.833307 48 H 7.861589 8.967785 8.972712 7.857545 6.572453 26 27 28 29 30 26 C 0.000000 27 C 1.399498 0.000000 28 C 2.414964 1.389217 0.000000 29 C 2.837126 2.436666 1.388845 0.000000 30 C 2.452964 2.794288 2.386864 1.394508 0.000000 31 C 1.399344 2.384211 2.725794 2.400095 1.387985 32 H 5.666167 5.665760 6.490706 7.249274 7.250540 33 H 3.222017 3.761605 4.178838 4.166691 3.674978 34 H 3.210806 3.627492 5.015284 5.901758 5.658112 35 H 2.778391 4.058095 5.016519 5.076346 4.122079 36 H 7.340616 8.358629 9.645768 10.074437 9.255052 37 H 8.395401 9.208017 10.579396 11.227478 10.580798 38 H 10.113421 10.698926 12.087362 12.918781 12.449012 39 H 8.189883 8.233660 9.522593 10.657098 10.632063 40 H 5.935025 6.171776 7.514741 8.524971 8.362286 41 H 2.151939 1.081707 2.148215 3.409460 3.875851 42 H 3.920691 3.412204 2.150746 1.083788 2.168046 43 H 3.419048 3.877773 3.385084 2.168073 1.084065 44 H 2.757456 4.012462 4.954039 5.013101 4.074607 45 H 3.476329 4.509411 5.736665 6.161918 5.453732 46 H 3.342411 3.674670 4.753698 5.459127 5.240873 47 H 4.028164 4.748934 5.660428 5.982564 5.427187 48 H 2.688413 3.215989 3.950988 4.258817 3.868440 31 32 33 34 35 31 C 0.000000 32 H 6.507311 0.000000 33 H 3.163467 4.168545 0.000000 34 H 4.453623 5.048871 5.014194 0.000000 35 H 2.850294 7.157489 4.817222 3.498079 0.000000 36 H 7.894616 8.812931 8.587901 5.269347 5.223002 37 H 9.200792 8.482206 9.341754 5.688344 6.843233 38 H 11.098276 9.239763 10.976469 7.073511 8.968540 39 H 9.484848 7.476199 9.569922 5.041978 8.102097 40 H 7.166713 6.537023 7.645956 2.779937 5.646574 41 H 3.373447 5.333585 4.318406 3.190466 4.539907 42 H 3.394453 8.031141 4.931569 6.955095 6.082988 43 H 2.138431 8.034117 4.163889 6.578146 4.592339 44 H 2.825989 5.171212 2.686599 3.653411 2.572276 45 H 4.122340 4.615579 3.794092 2.565172 3.035682 46 H 4.264926 7.479445 6.327951 2.684096 3.066783 47 H 4.448969 8.647476 6.895871 3.911277 2.517395 48 H 3.084970 7.941806 5.814645 3.775073 2.478747 36 37 38 39 40 36 H 0.000000 37 H 2.313487 0.000000 38 H 4.718699 2.458108 0.000000 39 H 6.313745 4.963098 4.309443 0.000000 40 H 4.774264 4.304821 4.962534 2.472829 0.000000 41 H 8.263487 8.878016 10.166177 7.393940 5.490084 42 H 11.136033 12.309958 13.990395 11.633742 9.543856 43 H 9.762210 11.223831 13.196072 11.592498 9.279544 44 H 6.058639 7.152656 9.106011 8.328887 6.131421 45 H 4.869598 5.582222 7.394793 6.697164 4.619395 46 H 5.836418 6.910345 8.489900 6.414282 4.081353 47 H 5.384873 6.978041 8.879913 7.566614 5.181771 48 H 6.721922 8.139552 9.955385 8.123108 5.738704 41 42 43 44 45 41 H 0.000000 42 H 4.293340 0.000000 43 H 4.959449 2.528194 0.000000 44 H 4.499126 6.013541 4.550386 0.000000 45 H 4.589353 7.220892 6.102034 1.771398 0.000000 46 H 3.520267 6.412156 6.072973 4.787234 4.433298 47 H 4.920841 6.895116 6.004272 4.926298 4.844896 48 H 3.580862 5.153812 4.561504 4.436388 4.759852 46 47 48 46 H 0.000000 47 H 1.774983 0.000000 48 H 1.774234 1.770523 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): 0.2271502 0.0712871 0.0648027 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 3103.3121497992 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.000063 -0.000031 0.000165 Rot= 1.000000 0.000003 0.000015 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3297 3034. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 2429 1738. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041661 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000017443 -0.000075356 -0.000013509 2 9 0.000038850 -0.000017451 0.000008856 3 9 0.000046255 -0.000016755 -0.000020168 4 8 0.000051888 -0.000070607 0.000160263 5 7 0.000091106 0.000064670 -0.000020256 6 7 0.000000465 -0.000025539 0.000021886 7 7 0.000038264 0.000068122 -0.000032292 8 7 0.000021101 -0.000041913 0.000005208 9 7 0.000132864 -0.000023017 -0.000030072 10 6 -0.000020048 -0.000041071 0.000023970 11 6 -0.000031728 0.000000870 -0.000029215 12 6 -0.000059046 -0.000007161 0.000019456 13 6 0.000006793 0.000008785 -0.000042278 14 6 -0.000095427 -0.000019786 -0.000033483 15 6 0.000012320 -0.000019960 -0.000021072 16 6 -0.000022436 0.000113013 0.000020486 17 6 0.000011711 0.000064428 0.000014698 18 6 -0.000013591 -0.000034513 -0.000013142 19 6 -0.000247531 0.000031760 0.000090195 20 6 -0.000012706 -0.000006978 -0.000008393 21 6 -0.000036340 0.000017208 0.000025858 22 6 -0.000002011 -0.000010315 0.000098172 23 6 0.000084665 -0.000001229 -0.000098868 24 6 0.000052839 -0.000014854 -0.000032599 25 6 0.000034593 -0.000003985 -0.000027187 26 6 -0.000052526 0.000039957 -0.000000971 27 6 0.000008531 0.000016429 -0.000011667 28 6 -0.000029200 0.000013728 0.000034963 29 6 -0.000032332 0.000009596 -0.000003713 30 6 -0.000008771 0.000018136 -0.000030590 31 6 -0.000002782 -0.000011311 0.000015399 32 1 -0.000018865 -0.000007240 -0.000009652 33 1 0.000005590 -0.000017172 0.000036884 34 1 0.000040624 0.000014773 -0.000077062 35 1 0.000015003 -0.000031135 0.000025905 36 1 0.000008998 0.000018021 -0.000021960 37 1 0.000032307 -0.000022650 -0.000005509 38 1 -0.000006367 0.000006297 -0.000029012 39 1 -0.000024927 0.000009833 -0.000004012 40 1 -0.000003570 -0.000012155 0.000024622 41 1 -0.000009803 -0.000005247 -0.000015848 42 1 -0.000006801 -0.000001014 0.000012611 43 1 0.000024344 -0.000011044 0.000004776 44 1 0.000020144 -0.000027588 0.000001257 45 1 -0.000012506 0.000016847 -0.000038217 46 1 -0.000031804 0.000010907 -0.000010626 47 1 0.000028461 0.000035815 -0.000006739 48 1 -0.000009156 -0.000002152 0.000042649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247531 RMS 0.000043345 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 0.000233988 RMS 0.000026944 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= -1.38D-06 DEPred=-2.06D-06 R= 6.73D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-03 DXNew= 2.0266D-01 2.9890D-02 Trust test= 6.73D-01 RLast= 9.96D-03 DXMaxT set to 1.20D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00223 0.00242 0.00348 0.00716 0.00885 Eigenvalues --- 0.00935 0.01099 0.01181 0.01476 0.01540 Eigenvalues --- 0.01648 0.01737 0.01845 0.01893 0.02016 Eigenvalues --- 0.02021 0.02085 0.02093 0.02118 0.02128 Eigenvalues --- 0.02129 0.02131 0.02136 0.02161 0.02163 Eigenvalues --- 0.02168 0.02188 0.02194 0.02204 0.02217 Eigenvalues --- 0.02225 0.02293 0.02367 0.02435 0.02489 Eigenvalues --- 0.02666 0.03195 0.04341 0.04420 0.05029 Eigenvalues --- 0.05354 0.05519 0.05564 0.05863 0.06090 Eigenvalues --- 0.07034 0.07385 0.08097 0.09633 0.12721 Eigenvalues --- 0.15633 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16033 0.16081 0.16678 0.17414 Eigenvalues --- 0.18302 0.19054 0.20458 0.21964 0.22073 Eigenvalues --- 0.22344 0.22684 0.22970 0.23226 0.23651 Eigenvalues --- 0.23867 0.24211 0.24610 0.24662 0.24995 Eigenvalues --- 0.25000 0.25004 0.25106 0.25171 0.25450 Eigenvalues --- 0.26631 0.27668 0.28233 0.28681 0.29075 Eigenvalues --- 0.29771 0.31861 0.32323 0.34321 0.34412 Eigenvalues --- 0.34501 0.34647 0.34818 0.34896 0.35122 Eigenvalues --- 0.35343 0.35385 0.35407 0.35453 0.35476 Eigenvalues --- 0.35558 0.35667 0.35795 0.35909 0.35963 Eigenvalues --- 0.36912 0.38178 0.40672 0.41171 0.41862 Eigenvalues --- 0.42269 0.42436 0.44474 0.44770 0.45042 Eigenvalues --- 0.45824 0.46081 0.46225 0.46398 0.46638 Eigenvalues --- 0.47257 0.47498 0.47665 0.49017 0.50671 Eigenvalues --- 0.51321 0.52458 0.52713 0.54156 0.58448 Eigenvalues --- 0.61902 0.63710 1.25715 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.50300869D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.54434 0.23759 0.21639 -0.00059 0.00227 Iteration 1 RMS(Cart)= 0.00112909 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31358 -0.00001 0.00003 -0.00013 -0.00010 3.31348 R2 3.26380 -0.00002 -0.00004 0.00002 -0.00002 3.26379 R3 2.57851 -0.00003 -0.00005 0.00005 0.00000 2.57852 R4 2.55502 0.00005 0.00015 -0.00018 -0.00003 2.55499 R5 2.67005 0.00012 0.00018 -0.00013 0.00005 2.67010 R6 1.84812 -0.00008 0.00006 -0.00019 -0.00013 1.84800 R7 2.57331 -0.00001 0.00000 -0.00005 -0.00004 2.57327 R8 2.55365 0.00000 -0.00009 0.00015 0.00006 2.55371 R9 2.74690 0.00007 0.00007 0.00002 0.00009 2.74699 R10 2.50380 -0.00001 0.00000 -0.00001 0.00000 2.50380 R11 2.57689 0.00005 0.00000 0.00005 0.00005 2.57694 R12 2.50401 0.00003 0.00009 -0.00011 -0.00003 2.50398 R13 2.46744 0.00004 -0.00004 0.00013 0.00009 2.46753 R14 2.61971 0.00001 0.00000 0.00000 0.00000 2.61971 R15 2.19977 0.00008 0.00000 0.00003 0.00003 2.19980 R16 2.04381 -0.00002 0.00001 -0.00006 -0.00005 2.04376 R17 2.04200 -0.00003 0.00001 -0.00009 -0.00007 2.04193 R18 2.95370 0.00001 -0.00002 0.00003 0.00001 2.95371 R19 2.06096 -0.00003 0.00002 -0.00010 -0.00007 2.06089 R20 2.06025 -0.00004 0.00001 -0.00008 -0.00007 2.06017 R21 2.97908 0.00007 -0.00009 0.00029 0.00020 2.97928 R22 2.89500 0.00002 -0.00006 0.00014 0.00008 2.89508 R23 2.91596 -0.00002 0.00002 -0.00008 -0.00005 2.91591 R24 2.85512 -0.00001 0.00002 -0.00007 -0.00005 2.85507 R25 2.06483 -0.00004 0.00004 -0.00014 -0.00010 2.06473 R26 2.06388 -0.00003 0.00003 -0.00011 -0.00008 2.06380 R27 2.06576 -0.00004 0.00003 -0.00014 -0.00010 2.06565 R28 2.06431 -0.00004 -0.00001 -0.00005 -0.00007 2.06424 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04054 -0.00003 0.00001 -0.00006 -0.00005 2.04049 R31 2.78506 0.00002 -0.00001 0.00005 0.00004 2.78509 R32 2.70655 -0.00004 0.00003 -0.00012 -0.00009 2.70647 R33 2.65811 0.00003 -0.00002 0.00007 0.00005 2.65816 R34 2.65671 0.00004 -0.00006 0.00016 0.00010 2.65681 R35 2.62257 0.00000 0.00006 -0.00011 -0.00005 2.62252 R36 2.04958 -0.00004 0.00001 -0.00008 -0.00007 2.04951 R37 2.65719 0.00002 -0.00006 0.00012 0.00007 2.65726 R38 2.04912 -0.00003 -0.00001 -0.00004 -0.00004 2.04908 R39 2.65508 0.00003 -0.00002 0.00007 0.00005 2.65513 R40 2.62482 -0.00001 0.00006 -0.00011 -0.00005 2.62477 R41 2.04933 -0.00002 -0.00002 -0.00001 -0.00003 2.04930 R42 2.04726 -0.00003 0.00002 -0.00007 -0.00006 2.04721 R43 2.64467 0.00001 0.00002 -0.00004 -0.00001 2.64466 R44 2.64438 -0.00004 -0.00002 -0.00001 -0.00003 2.64435 R45 2.62524 -0.00001 -0.00004 0.00006 0.00002 2.62526 R46 2.04413 -0.00001 0.00000 -0.00002 -0.00002 2.04411 R47 2.62454 0.00002 -0.00004 0.00008 0.00004 2.62458 R48 2.63524 -0.00003 0.00004 -0.00010 -0.00006 2.63518 R49 2.04806 -0.00001 0.00000 -0.00003 -0.00003 2.04804 R50 2.62291 0.00001 0.00002 -0.00003 -0.00001 2.62291 R51 2.04859 -0.00003 0.00001 -0.00006 -0.00005 2.04853 A1 1.55895 -0.00001 -0.00006 0.00009 0.00003 1.55898 A2 1.86251 0.00006 0.00019 -0.00010 0.00008 1.86260 A3 1.90937 0.00003 0.00006 -0.00002 0.00004 1.90940 A4 2.11101 -0.00003 -0.00008 0.00013 0.00005 2.11106 A5 2.26261 0.00000 0.00001 -0.00009 -0.00007 2.26253 A6 1.78704 -0.00002 -0.00008 0.00003 -0.00005 1.78699 A7 1.78650 -0.00004 -0.00009 0.00004 -0.00005 1.78646 A8 1.96557 -0.00002 0.00004 -0.00011 -0.00007 1.96550 A9 2.01126 0.00003 0.00009 -0.00003 0.00006 2.01132 A10 2.12173 -0.00002 -0.00003 -0.00004 -0.00006 2.12167 A11 2.15016 -0.00001 -0.00006 0.00007 0.00001 2.15017 A12 1.93061 0.00000 0.00002 -0.00002 0.00000 1.93061 A13 2.14605 -0.00002 0.00003 -0.00010 -0.00007 2.14597 A14 2.20649 0.00002 -0.00005 0.00012 0.00008 2.20656 A15 1.97708 0.00002 0.00003 0.00007 0.00010 1.97717 A16 1.89476 0.00000 -0.00013 0.00022 0.00009 1.89485 A17 1.85645 0.00000 -0.00012 0.00027 0.00015 1.85660 A18 1.92493 -0.00001 0.00007 -0.00015 -0.00008 1.92485 A19 1.91198 -0.00001 0.00001 -0.00012 -0.00010 1.91187 A20 1.89600 0.00000 0.00014 -0.00029 -0.00015 1.89585 A21 1.91730 -0.00001 -0.00009 0.00009 0.00001 1.91731 A22 1.92322 0.00001 0.00027 -0.00032 -0.00005 1.92317 A23 1.86912 0.00004 0.00006 0.00024 0.00030 1.86941 A24 1.90713 0.00001 -0.00016 0.00016 0.00000 1.90713 A25 1.91798 -0.00003 -0.00002 -0.00011 -0.00013 1.91785 A26 1.92890 -0.00002 -0.00005 -0.00006 -0.00012 1.92878 A27 1.94950 -0.00001 0.00017 -0.00025 -0.00008 1.94942 A28 1.93487 0.00000 0.00020 -0.00040 -0.00019 1.93468 A29 1.88097 0.00001 -0.00020 0.00041 0.00020 1.88118 A30 1.91036 0.00002 -0.00013 0.00032 0.00019 1.91055 A31 1.89804 -0.00001 0.00002 -0.00008 -0.00006 1.89798 A32 1.88855 -0.00002 -0.00007 0.00001 -0.00006 1.88849 A33 1.92573 0.00002 0.00004 0.00006 0.00009 1.92582 A34 1.92464 -0.00002 0.00000 -0.00008 -0.00008 1.92456 A35 1.93217 -0.00001 -0.00004 0.00001 -0.00003 1.93214 A36 1.89594 0.00000 -0.00001 0.00003 0.00002 1.89596 A37 1.89575 0.00000 0.00002 0.00001 0.00003 1.89577 A38 1.88868 0.00001 -0.00001 -0.00002 -0.00003 1.88865 A39 1.97991 0.00001 0.00002 0.00001 0.00003 1.97994 A40 2.13921 -0.00003 -0.00021 0.00040 0.00019 2.13940 A41 2.16373 0.00002 0.00018 -0.00041 -0.00023 2.16350 A42 1.93131 0.00002 0.00009 -0.00012 -0.00003 1.93129 A43 2.10433 -0.00002 -0.00008 0.00006 -0.00002 2.10431 A44 2.24730 0.00000 -0.00002 0.00005 0.00003 2.24733 A45 1.98894 -0.00001 -0.00009 0.00014 0.00005 1.98899 A46 2.08777 0.00003 0.00005 -0.00003 0.00002 2.08779 A47 2.20639 -0.00002 0.00004 -0.00011 -0.00007 2.20632 A48 2.11559 -0.00002 -0.00001 -0.00004 -0.00005 2.11554 A49 2.09620 0.00002 0.00005 -0.00005 0.00000 2.09620 A50 2.07139 0.00000 -0.00004 0.00009 0.00005 2.07144 A51 2.11048 0.00001 0.00003 -0.00004 -0.00001 2.11047 A52 2.09767 0.00001 -0.00003 0.00009 0.00006 2.09773 A53 2.07489 -0.00001 0.00001 -0.00005 -0.00004 2.07485 A54 2.09221 -0.00002 0.00001 -0.00008 -0.00007 2.09214 A55 2.09886 0.00000 0.00002 -0.00006 -0.00004 2.09882 A56 2.09209 0.00003 -0.00003 0.00014 0.00011 2.09220 A57 2.09571 -0.00006 -0.00001 -0.00010 -0.00011 2.09561 A58 2.09770 0.00003 0.00004 -0.00006 -0.00002 2.09768 A59 2.08977 0.00004 -0.00003 0.00016 0.00012 2.08990 A60 2.09262 -0.00002 0.00002 -0.00010 -0.00008 2.09255 A61 2.09201 0.00002 -0.00002 0.00012 0.00010 2.09210 A62 2.09855 0.00000 0.00000 -0.00002 -0.00002 2.09853 A63 2.10986 0.00000 0.00002 -0.00003 -0.00001 2.10985 A64 2.08314 0.00001 -0.00001 0.00005 0.00003 2.08318 A65 2.09016 -0.00001 -0.00001 -0.00001 -0.00002 2.09013 A66 2.10424 0.00006 0.00002 0.00011 0.00013 2.10438 A67 2.13983 -0.00006 -0.00005 -0.00004 -0.00009 2.13974 A68 2.03904 -0.00001 0.00002 -0.00006 -0.00004 2.03900 A69 2.09419 0.00000 -0.00003 0.00005 0.00001 2.09421 A70 2.08994 0.00001 0.00005 -0.00006 0.00000 2.08994 A71 2.09905 -0.00001 -0.00002 0.00001 -0.00001 2.09904 A72 2.06874 -0.00001 -0.00005 0.00004 0.00000 2.06874 A73 2.07482 0.00001 -0.00002 0.00005 0.00003 2.07486 A74 2.13962 0.00000 0.00006 -0.00010 -0.00003 2.13959 A75 2.06097 0.00000 -0.00005 0.00009 0.00003 2.06101 A76 2.10093 0.00001 0.00007 -0.00009 -0.00002 2.10091 A77 2.12128 -0.00001 -0.00002 0.00001 -0.00001 2.12127 A78 2.08065 -0.00001 0.00003 -0.00008 -0.00005 2.08060 A79 2.12094 0.00000 -0.00003 0.00003 0.00000 2.12094 A80 2.08160 0.00001 0.00000 0.00005 0.00005 2.08165 A81 2.08111 -0.00005 -0.00002 -0.00007 -0.00010 2.08102 A82 2.05018 0.00003 0.00006 -0.00003 0.00002 2.05021 A83 2.15189 0.00002 -0.00003 0.00010 0.00007 2.15196 A84 3.13813 0.00023 0.00175 0.00221 0.00396 3.14209 A85 3.14353 -0.00006 -0.00091 0.00130 0.00039 3.14392 D1 -0.00002 0.00004 0.00044 0.00079 0.00123 0.00121 D2 3.11471 0.00002 -0.00018 0.00088 0.00070 3.11541 D3 0.00708 -0.00004 -0.00043 -0.00082 -0.00125 0.00583 D4 -3.11291 -0.00002 -0.00027 -0.00020 -0.00047 -3.11338 D5 1.25823 0.00001 -0.00015 0.00102 0.00086 1.25909 D6 -0.84387 0.00000 -0.00007 0.00097 0.00089 -0.84298 D7 -2.94265 0.00000 -0.00020 0.00108 0.00088 -2.94177 D8 0.00073 0.00000 0.00005 -0.00013 -0.00008 0.00065 D9 3.12248 0.00000 -0.00042 0.00099 0.00057 3.12305 D10 -0.00159 0.00000 -0.00011 0.00020 0.00010 -0.00150 D11 -3.13361 0.00001 0.00017 -0.00009 0.00009 -3.13352 D12 -3.12109 0.00000 0.00041 -0.00104 -0.00063 -3.12172 D13 0.03008 0.00000 0.00070 -0.00133 -0.00064 0.02945 D14 -1.55087 0.00000 -0.00056 0.00165 0.00110 -1.54977 D15 2.58788 0.00001 -0.00057 0.00164 0.00107 2.58895 D16 0.55045 0.00001 -0.00060 0.00173 0.00113 0.55158 D17 1.56642 0.00001 -0.00113 0.00302 0.00189 1.56831 D18 -0.57801 0.00001 -0.00114 0.00301 0.00186 -0.57615 D19 -2.61545 0.00001 -0.00118 0.00310 0.00192 -2.61353 D20 0.00035 0.00000 0.00002 0.00002 0.00004 0.00038 D21 3.13427 0.00000 -0.00003 0.00011 0.00008 3.13435 D22 -0.00126 0.00000 -0.00008 0.00010 0.00002 -0.00125 D23 -3.13505 0.00000 -0.00003 0.00001 -0.00002 -3.13507 D24 0.00166 0.00000 0.00011 -0.00018 -0.00007 0.00160 D25 3.13327 -0.00001 -0.00018 0.00012 -0.00006 3.13321 D26 -0.00707 -0.00003 -0.00032 -0.00053 -0.00085 -0.00792 D27 -3.12137 -0.00001 0.00031 -0.00064 -0.00032 -3.12169 D28 0.01286 -0.00001 -0.00002 -0.00012 -0.00014 0.01272 D29 3.14146 0.00001 0.00016 0.00011 0.00027 -3.14146 D30 0.92871 0.00000 -0.00061 0.00090 0.00029 0.92899 D31 3.04051 0.00002 -0.00043 0.00066 0.00023 3.04074 D32 -1.12343 -0.00002 -0.00061 0.00061 0.00000 -1.12343 D33 3.05636 0.00001 -0.00071 0.00112 0.00041 3.05677 D34 -1.11502 0.00002 -0.00053 0.00088 0.00035 -1.11467 D35 1.00422 -0.00001 -0.00071 0.00083 0.00012 1.00435 D36 -1.14078 0.00000 -0.00049 0.00059 0.00011 -1.14067 D37 0.97103 0.00001 -0.00031 0.00036 0.00005 0.97108 D38 3.09027 -0.00003 -0.00049 0.00031 -0.00018 3.09009 D39 -1.05780 -0.00002 -0.00048 0.00058 0.00010 -1.05770 D40 1.07779 0.00000 -0.00038 0.00054 0.00016 1.07795 D41 3.14155 -0.00002 -0.00048 0.00057 0.00009 -3.14154 D42 3.11718 -0.00002 -0.00044 0.00056 0.00013 3.11730 D43 -1.03041 0.00000 -0.00034 0.00052 0.00018 -1.03023 D44 1.03335 -0.00002 -0.00044 0.00055 0.00012 1.03347 D45 1.00456 0.00002 -0.00027 0.00064 0.00036 1.00492 D46 3.14016 0.00004 -0.00018 0.00059 0.00042 3.14057 D47 -1.07927 0.00002 -0.00027 0.00062 0.00035 -1.07891 D48 -0.01064 0.00001 0.00019 -0.00026 -0.00007 -0.01070 D49 -3.13909 0.00001 0.00043 -0.00071 -0.00028 -3.13937 D50 2.07124 0.00000 0.00011 -0.00007 0.00004 2.07128 D51 -1.05722 0.00001 0.00035 -0.00052 -0.00017 -1.05739 D52 -2.10579 -0.00001 -0.00014 0.00002 -0.00012 -2.10591 D53 1.04894 -0.00001 0.00010 -0.00043 -0.00033 1.04861 D54 1.00919 0.00000 -0.00036 0.00076 0.00040 1.00959 D55 3.10369 0.00001 -0.00036 0.00079 0.00043 3.10412 D56 -1.08992 0.00000 -0.00039 0.00071 0.00032 -1.08960 D57 -1.14038 -0.00001 -0.00065 0.00121 0.00056 -1.13982 D58 0.95412 0.00000 -0.00064 0.00123 0.00059 0.95471 D59 3.04369 -0.00001 -0.00067 0.00116 0.00049 3.04417 D60 3.08291 0.00001 -0.00050 0.00106 0.00056 3.08347 D61 -1.10578 0.00001 -0.00049 0.00108 0.00059 -1.10519 D62 0.98379 0.00000 -0.00052 0.00101 0.00049 0.98428 D63 2.35883 0.00001 0.00111 -0.00156 -0.00044 2.35839 D64 -0.81247 -0.00001 0.00043 -0.00145 -0.00102 -0.81350 D65 -1.76614 0.00002 0.00138 -0.00192 -0.00054 -1.76668 D66 1.34575 -0.00001 0.00069 -0.00181 -0.00112 1.34462 D67 0.29968 0.00001 0.00129 -0.00183 -0.00054 0.29913 D68 -2.87163 -0.00001 0.00060 -0.00172 -0.00112 -2.87275 D69 -0.01261 0.00003 0.00035 0.00072 0.00107 -0.01154 D70 -3.14016 0.00002 0.00015 0.00047 0.00062 -3.13954 D71 3.10514 0.00001 0.00018 0.00003 0.00020 3.10534 D72 -0.02241 -0.00001 -0.00002 -0.00022 -0.00025 -0.02266 D73 2.87971 -0.00001 -0.00029 0.00023 -0.00006 2.87965 D74 -0.26420 0.00000 -0.00025 0.00024 0.00000 -0.26421 D75 -0.27664 0.00001 -0.00008 0.00049 0.00041 -0.27623 D76 2.86263 0.00001 -0.00004 0.00050 0.00047 2.86310 D77 3.12935 0.00000 0.00005 0.00001 0.00006 3.12941 D78 -0.03046 0.00000 0.00004 0.00008 0.00012 -0.03034 D79 -0.00995 0.00000 0.00001 0.00000 0.00000 -0.00994 D80 3.11342 0.00000 -0.00001 0.00007 0.00007 3.11349 D81 -3.13239 0.00000 -0.00005 -0.00002 -0.00007 -3.13246 D82 0.00098 -0.00001 -0.00003 -0.00012 -0.00015 0.00084 D83 0.00694 0.00000 -0.00001 -0.00001 -0.00002 0.00692 D84 3.14031 0.00000 0.00001 -0.00011 -0.00010 3.14022 D85 0.00608 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13855 0.00000 -0.00002 0.00004 0.00002 3.13857 D87 -3.11752 0.00000 0.00001 -0.00005 -0.00004 -3.11756 D88 0.01494 0.00000 0.00000 -0.00004 -0.00004 0.01490 D89 3.13952 0.00000 -0.00004 0.00000 -0.00004 3.13948 D90 0.00092 0.00000 0.00000 -0.00004 -0.00004 0.00088 D91 0.00702 0.00000 -0.00003 0.00000 -0.00003 0.00698 D92 -3.13158 0.00000 0.00001 -0.00005 -0.00004 -3.13162 D93 3.14071 0.00000 0.00004 -0.00002 0.00002 3.14073 D94 0.00239 0.00000 0.00002 0.00005 0.00006 0.00246 D95 -0.00388 0.00000 0.00000 0.00003 0.00002 -0.00385 D96 3.14099 0.00000 -0.00003 0.00009 0.00007 3.14106 D97 -0.00012 0.00000 0.00001 0.00000 0.00001 -0.00012 D98 -3.13346 0.00000 -0.00001 0.00009 0.00008 -3.13338 D99 3.13818 0.00000 0.00003 -0.00006 -0.00004 3.13815 D100 0.00484 0.00000 0.00001 0.00003 0.00004 0.00488 D101 -3.12944 0.00000 0.00013 -0.00023 -0.00010 -3.12954 D102 0.01120 0.00001 0.00017 -0.00016 0.00001 0.01120 D103 -0.00025 0.00000 -0.00009 0.00019 0.00010 -0.00015 D104 3.14039 0.00000 -0.00006 0.00026 0.00020 3.14059 D105 -0.01008 0.00000 -0.00023 0.00052 0.00029 -0.00979 D106 3.12969 0.00000 -0.00008 0.00017 0.00009 3.12978 D107 -3.13900 0.00000 0.00000 0.00009 0.00009 -3.13891 D108 0.00077 0.00000 0.00016 -0.00027 -0.00011 0.00066 D109 3.14135 0.00000 0.00001 -0.00003 -0.00002 3.14133 D110 -0.00036 0.00000 -0.00004 -0.00001 -0.00005 -0.00040 D111 0.00071 -0.00001 -0.00003 -0.00010 -0.00013 0.00059 D112 -3.14099 -0.00001 -0.00007 -0.00008 -0.00015 -3.14114 D113 -3.14124 0.00000 0.00006 -0.00009 -0.00003 -3.14126 D114 0.00009 0.00000 0.00000 -0.00001 -0.00002 0.00007 D115 0.00047 0.00000 0.00011 -0.00011 0.00000 0.00047 D116 -3.14139 0.00000 0.00004 -0.00003 0.00001 -3.14138 D117 0.00003 0.00000 -0.00005 0.00004 -0.00001 0.00002 D118 -3.14079 0.00000 -0.00005 0.00000 -0.00004 -3.14083 D119 -3.14129 0.00000 0.00002 -0.00004 -0.00002 -3.14131 D120 0.00108 0.00000 0.00002 -0.00007 -0.00005 0.00103 D121 3.13913 0.00000 0.00007 -0.00019 -0.00013 3.13900 D122 -0.00067 0.00000 -0.00009 0.00016 0.00007 -0.00060 D123 -0.00322 0.00000 0.00007 -0.00016 -0.00010 -0.00332 D124 3.14017 0.00000 -0.00009 0.00019 0.00010 3.14027 Item Value Threshold Converged? Maximum Force 0.000234 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.006290 0.000006 NO RMS Displacement 0.001129 0.000004 NO Predicted change in Energy=-7.234188D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978333 7.974934 6.703118 2 9 0 -2.001924 10.819346 2.784761 3 9 0 2.379726 9.354050 -0.090887 4 8 0 1.103754 8.429735 4.460210 5 7 0 1.121516 11.238103 5.083568 6 7 0 2.149525 10.963000 5.933148 7 7 0 2.682775 12.703631 4.576026 8 7 0 -0.489478 7.369502 6.502627 9 7 0 3.758778 4.171378 12.010491 10 6 0 3.054282 11.866773 5.586576 11 6 0 1.462754 12.274986 4.286939 12 6 0 -0.098867 10.448651 5.106205 13 6 0 -0.044317 9.199763 4.167917 14 6 0 -1.346475 8.335594 4.375687 15 6 0 -1.366706 7.102534 3.448273 16 6 0 -1.470250 7.886673 5.812969 17 6 0 -2.190471 7.267952 8.067814 18 6 0 -0.869417 7.018043 7.788675 19 6 0 2.976403 4.657205 11.298483 20 6 0 0.119726 6.419118 8.702458 21 6 0 -0.122059 6.336529 10.085698 22 6 0 0.807373 5.758366 10.938813 23 6 0 2.013094 5.252412 10.421578 24 6 0 2.269827 5.336566 9.042765 25 6 0 1.330866 5.914104 8.197758 26 6 0 0.074241 9.649475 2.708206 27 6 0 1.188552 9.290921 1.941181 28 6 0 1.290489 9.717371 0.622962 29 6 0 0.318949 10.500067 0.012674 30 6 0 -0.797326 10.865524 0.764297 31 6 0 -0.896483 10.438632 2.081272 32 1 0 4.012353 11.928525 6.084529 33 1 0 0.802095 12.679876 3.533833 34 1 0 0.939230 7.994771 5.320478 35 1 0 -2.206809 8.966477 4.139879 36 1 0 -2.740832 7.061560 8.973592 37 1 0 -1.036613 6.741879 10.504675 38 1 0 0.611076 5.702917 12.003780 39 1 0 3.199236 4.947479 8.641733 40 1 0 1.527799 5.970931 7.133989 41 1 0 1.968227 8.682358 2.379159 42 1 0 0.435084 10.812533 -1.018560 43 1 0 -1.589279 11.474514 0.343489 44 1 0 -0.934354 11.092880 4.830011 45 1 0 -0.235806 10.123975 6.137885 46 1 0 -0.484447 6.482617 3.621608 47 1 0 -2.259200 6.500605 3.638002 48 1 0 -1.377650 7.408179 2.399611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939390 0.000000 3 F 8.761807 5.441994 0.000000 4 O 4.679841 4.261760 4.816113 0.000000 5 N 5.484521 3.900737 5.648693 2.876772 0.000000 6 N 5.984673 5.212245 6.239448 3.111368 1.361716 7 N 7.676798 5.357757 5.752531 4.557730 2.200659 8 N 2.569269 5.292583 7.459570 2.798919 4.424376 9 N 9.382106 12.747362 13.236511 9.065843 10.240899 10 C 7.265364 5.874732 6.245189 4.109317 2.093758 11 C 6.637139 4.047150 5.342103 3.865858 1.351365 12 C 4.118340 3.024590 5.861002 2.437135 1.453644 13 C 4.066435 2.892817 4.902775 1.412956 2.520400 14 C 2.865305 3.021536 5.905261 2.453493 3.875130 15 C 3.735296 3.828634 5.624120 2.981384 5.095917 16 C 1.753416 4.248917 7.199377 2.958103 4.298995 17 C 1.727121 6.368563 9.581384 5.021601 5.969681 18 C 2.557656 6.385267 8.837498 4.118855 5.393545 19 C 8.220924 11.629238 12.334266 8.031238 9.239805 20 C 4.001986 7.673495 9.541716 4.796620 6.109220 21 C 4.720648 8.771158 10.905377 6.126194 7.112891 22 C 6.098021 9.999711 11.707071 7.014012 8.025590 23 C 6.793630 10.268012 11.290251 6.816171 8.069557 24 C 6.322825 9.352611 9.978770 5.650419 7.198750 25 C 5.005014 8.029285 9.035207 4.511014 6.171464 26 C 5.299209 2.384306 3.638332 2.370059 3.043497 27 C 6.463033 3.636872 2.356307 2.663520 3.697378 28 C 7.630676 4.089951 1.352043 4.051832 4.715738 29 C 7.874668 3.629443 2.360272 4.968175 5.186789 30 C 6.955710 2.352757 3.620712 4.817359 4.740978 31 C 5.636077 1.364492 4.077762 3.700805 3.704761 32 H 8.055012 6.949120 6.886883 4.831138 3.136167 33 H 6.817072 3.447492 5.166104 4.360374 2.140658 34 H 4.154442 4.801924 5.762425 0.977919 3.257078 35 H 2.854575 2.304657 6.251872 3.369055 4.138669 36 H 2.458802 7.277950 10.660225 6.084683 6.891555 37 H 4.443257 8.783771 11.435066 6.630655 7.366271 38 H 6.792859 10.862593 12.756954 8.036400 8.876270 39 H 7.147451 9.789535 9.815708 5.831148 7.519934 40 H 4.950445 7.408229 8.023099 3.657134 5.666780 41 H 6.607989 4.526955 2.592611 2.267576 3.816094 42 H 8.906609 4.517112 2.601804 6.011802 6.155344 43 H 7.390629 2.561119 4.520846 5.785368 5.465588 44 H 4.172285 2.323268 6.182386 3.373866 2.076532 45 H 3.529776 3.853070 6.799367 2.734861 2.048216 46 H 4.235821 4.670145 5.498293 2.648944 5.227914 47 H 3.476454 4.409731 6.600484 3.963209 5.996898 48 H 4.626399 3.489143 4.909875 3.383343 5.302619 6 7 8 9 10 6 N 0.000000 7 N 2.270668 0.000000 8 N 4.494649 6.498301 0.000000 9 N 9.254724 11.367867 7.655863 0.000000 10 C 1.324954 1.363657 5.798519 10.048985 0.000000 11 C 2.214264 1.325050 5.725754 11.427749 2.094911 12 C 2.450235 3.619883 3.403488 10.097264 3.490583 13 C 3.322347 4.458775 2.999815 10.062512 4.327453 14 C 4.642301 5.945984 2.488303 10.084371 5.770800 15 C 5.782878 7.003028 3.189025 10.400666 6.842181 16 C 4.751947 6.479254 1.305759 8.919385 6.030243 17 C 6.086521 8.092448 2.313764 7.779912 7.403589 18 C 5.302799 7.434050 1.386290 6.880946 6.614744 19 C 8.320673 10.489167 6.509157 1.164085 9.198360 20 C 5.695263 7.943033 2.472573 5.407229 6.928008 21 C 6.618761 8.874884 3.747056 4.842892 7.804796 22 C 7.344812 9.604108 4.894623 3.518212 8.426605 23 C 7.264669 9.494188 5.109120 2.596285 8.259000 24 C 6.429693 8.625308 4.266016 3.518812 7.429954 25 C 5.593748 7.812956 2.881893 4.844459 6.724783 26 C 4.053690 4.429568 4.462475 11.406922 4.699156 27 C 4.433409 4.563080 5.226320 11.584766 4.837858 28 C 5.521558 5.146156 6.576567 12.904508 5.689319 29 C 6.214284 5.591739 7.250757 13.994011 6.357540 30 C 5.950668 5.478961 6.726468 13.858087 6.252340 31 C 4.938631 4.915801 5.397554 12.630888 5.471314 32 H 2.103636 2.155029 6.420746 9.764971 1.081513 33 H 3.243446 2.150276 6.219483 12.368922 3.153923 34 H 3.263520 5.076172 1.956947 8.205148 4.420029 35 H 5.116597 6.169649 3.328984 10.978513 6.179298 36 H 6.955654 8.977029 3.356947 7.734393 8.255016 37 H 6.990579 9.193759 4.087745 5.645417 8.196808 38 H 8.178500 10.415059 5.852471 3.500526 9.227290 39 H 6.680181 8.772377 4.903935 3.501993 7.565159 40 H 5.171974 7.294271 2.534566 5.656494 6.283756 41 H 4.226704 4.637611 4.976634 10.785062 4.648390 42 H 7.161577 6.318841 8.323312 14.996935 7.183275 43 H 6.744226 6.138040 7.483025 14.766734 7.014733 44 H 3.277818 3.967700 4.105984 11.022340 4.132858 45 H 2.536865 4.196682 2.790074 9.267018 3.763770 46 H 5.688133 7.045794 3.014442 9.680917 6.735936 47 H 6.679634 7.986271 3.477495 10.570711 7.799088 48 H 6.128915 7.018949 4.198223 11.367884 7.048250 11 12 13 14 15 11 C 0.000000 12 C 2.538771 0.000000 13 C 3.426723 1.563036 0.000000 14 C 4.839261 2.560310 1.576568 0.000000 15 C 5.955121 3.943685 2.581660 1.543031 0.000000 16 C 5.494413 2.990642 2.542378 1.510838 2.493468 17 C 7.260266 4.823151 4.852532 3.934971 4.695329 18 C 6.733249 4.422495 4.307038 3.689447 4.369614 19 C 10.463435 9.019004 8.978004 8.952258 9.298819 20 C 7.455986 5.405363 5.321743 4.954147 5.502999 21 C 8.450001 6.457974 6.574518 6.172494 6.796420 22 C 9.335057 7.539188 7.642880 7.372638 7.914645 23 C 9.340943 7.727513 7.676118 7.572682 7.966993 24 C 8.450499 6.873181 6.636542 6.622192 6.902272 25 C 7.468114 5.671327 5.378318 5.257376 5.589890 26 C 3.363581 2.533585 1.532010 2.554449 3.018433 27 C 3.805577 3.607654 2.546887 3.642228 3.686422 28 C 4.471666 4.750216 3.823131 4.790180 4.677653 29 C 4.767386 5.110898 4.369073 5.147277 5.117422 30 C 4.416283 4.417443 3.863472 4.443450 4.657040 31 C 3.715261 3.128340 2.571978 3.144773 3.635842 32 H 3.138761 4.477641 5.251297 6.674303 7.692484 33 H 1.080543 2.874448 3.637261 4.919131 5.984794 34 H 4.434245 2.673029 1.935916 2.496645 3.101384 35 H 4.943031 2.752099 2.175220 1.092609 2.158327 36 H 8.174024 5.780055 5.910804 4.970727 5.693773 37 H 8.690360 6.615361 6.868795 6.340381 7.073319 38 H 10.171877 8.402532 8.605708 8.303662 8.891977 39 H 8.698963 7.323955 6.972631 7.095207 7.243212 40 H 6.917445 5.177637 4.657734 4.632636 4.821119 41 H 4.099037 3.850902 2.741842 3.885050 3.841956 42 H 5.598499 6.158755 5.452559 6.197344 6.079731 43 H 5.050392 5.094820 4.710377 5.115700 5.366882 44 H 2.727349 1.090575 2.194180 2.824691 4.244878 45 H 3.307258 1.090197 2.184401 2.745402 4.200244 46 H 6.147015 4.252308 2.806251 2.178360 1.092118 47 H 6.900546 4.733891 3.531567 2.178171 1.093097 48 H 5.942703 4.266779 2.848588 2.183105 1.092350 16 17 18 19 20 16 C 0.000000 17 C 2.446602 0.000000 18 C 2.240297 1.373156 0.000000 19 C 7.764860 6.629465 5.716873 0.000000 20 C 3.609831 2.541712 1.473808 4.243147 0.000000 21 C 4.740968 3.036072 2.509844 3.727123 1.406640 22 C 5.999294 4.416848 3.784412 2.458986 2.431201 23 C 6.349195 5.222314 4.284681 1.432201 2.810946 24 C 5.560827 4.957322 3.775574 2.459481 2.431186 25 C 4.174266 3.774865 2.495451 3.728550 1.405924 26 C 3.890049 6.286969 5.798801 10.350757 6.809430 27 C 4.902233 7.283257 6.602606 10.593717 7.423241 28 C 6.157054 8.575696 7.956068 11.933748 8.804965 29 C 6.608668 9.034879 8.602494 12.983474 9.602405 30 C 5.900464 8.259828 8.009383 12.796615 9.144721 31 C 4.557112 6.896833 6.653993 11.549075 7.812124 32 H 6.816835 8.008083 7.130822 9.007253 7.235998 33 H 5.773457 7.668205 7.276949 11.374562 8.147233 34 H 2.461671 4.227428 3.212039 7.143246 3.819955 35 H 2.123141 4.279478 4.347267 9.832656 5.720046 36 H 3.504957 1.079781 2.215427 6.623656 2.944322 37 H 4.848783 2.747076 2.735119 4.591329 2.165475 38 H 6.886715 5.078368 4.657094 2.680621 3.413664 39 H 6.200392 5.896008 4.644230 2.681834 3.413618 40 H 3.795189 4.047200 2.696609 4.600798 2.154910 41 H 4.924154 7.187219 6.331274 9.837307 6.965868 42 H 7.672076 10.100485 9.678185 14.001997 10.672382 43 H 6.542322 8.815997 8.706844 13.686966 9.917161 44 H 3.396050 5.166360 5.036091 9.927390 6.160437 45 H 2.575838 3.962602 3.573988 8.175307 4.519890 46 H 2.783028 4.826595 4.218926 8.616498 5.117040 47 H 2.697055 4.496307 4.407644 9.460054 5.595948 48 H 3.447977 5.727903 5.427018 10.281807 6.553339 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.418058 1.406160 0.000000 24 C 2.794415 2.431396 1.405033 0.000000 25 C 2.419453 2.794939 2.418397 1.388969 0.000000 26 C 8.089595 9.133516 9.087872 7.971727 6.757758 27 C 8.762380 9.673760 9.429027 8.199913 7.111112 28 C 10.147352 11.060014 10.792168 9.541679 8.476084 29 C 10.908499 11.920688 11.779358 10.583488 9.436664 30 C 10.385389 11.496909 11.518184 10.416806 9.181618 31 C 9.027614 10.161892 10.243203 9.193421 7.927411 32 H 8.023287 8.479789 8.208380 7.432461 6.915878 33 H 9.166190 10.136126 10.201703 9.296600 8.234529 34 H 5.155911 6.048518 5.890240 4.763608 3.572295 35 H 6.827560 8.099554 8.429804 7.566691 6.188579 36 H 2.936056 4.260302 5.288619 5.299726 4.300849 37 H 1.084555 2.134493 3.395016 3.878741 3.407644 38 H 2.148951 1.084326 2.161475 3.413690 3.879240 39 H 3.878852 3.413959 2.160500 1.084442 2.149949 40 H 3.401217 3.878258 3.400002 2.143933 1.083336 41 H 8.322437 9.119484 8.743399 7.462501 6.474994 42 H 11.985390 12.986992 12.817246 11.600981 10.475569 43 H 11.111357 12.275144 12.379802 11.324509 10.056587 44 H 7.134770 8.295065 8.606052 7.819797 6.579716 45 H 5.472012 6.572342 6.865836 6.134804 4.941716 46 H 6.475889 7.465577 7.347837 6.187763 4.955777 47 H 6.794636 7.953403 8.113407 7.146924 5.833003 48 H 7.861353 8.967395 8.971979 7.856663 6.571668 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414976 1.389227 0.000000 29 C 2.837125 2.436674 1.388868 0.000000 30 C 2.452996 2.794305 2.386881 1.394477 0.000000 31 C 1.399328 2.384163 2.725753 2.400031 1.387982 32 H 5.665894 5.665522 6.490490 7.249079 7.250369 33 H 3.224091 3.764426 4.181881 4.169359 3.677003 34 H 3.210953 3.627922 5.015715 5.902038 5.658237 35 H 2.778375 4.058080 5.016338 5.075941 4.121599 36 H 7.340095 8.358523 9.645615 10.073909 9.254182 37 H 8.394822 9.207736 10.579093 11.226914 10.580013 38 H 10.112923 10.698746 12.087203 12.918383 12.448377 39 H 8.190305 8.234424 9.523438 10.657764 10.632486 40 H 5.935662 6.172737 7.515691 8.525698 8.362789 41 H 2.151922 1.081697 2.148211 3.409463 3.875859 42 H 3.920675 3.412196 2.150742 1.083774 2.167999 43 H 3.419057 3.877762 3.385073 2.168022 1.084037 44 H 2.757307 4.012371 4.953909 5.012876 4.074371 45 H 3.476202 4.509445 5.736661 6.161769 5.453499 46 H 3.342966 3.675504 4.754567 5.459831 5.241373 47 H 4.028008 4.748900 5.660242 5.982102 5.426581 48 H 2.688238 3.215628 3.950673 4.258602 3.868368 31 32 33 34 35 31 C 0.000000 32 H 6.507113 0.000000 33 H 3.165166 4.168493 0.000000 34 H 4.453623 5.049978 5.016086 0.000000 35 H 2.849923 7.157749 4.817689 3.497941 0.000000 36 H 7.893688 8.811330 8.585381 5.268679 5.222898 37 H 9.199964 8.481217 9.339876 5.687670 6.843159 38 H 11.097563 9.239286 10.975174 7.072963 8.968402 39 H 9.485110 7.479001 9.572193 5.042256 8.102120 40 H 7.167109 6.539671 7.648380 2.780497 5.646706 41 H 3.373396 5.333462 4.321259 3.191076 4.540021 42 H 3.394382 8.030950 4.934162 6.955383 6.082517 43 H 2.138435 8.033924 4.165316 6.578175 4.591750 44 H 2.825781 5.171269 2.685868 3.653650 2.572355 45 H 4.122088 4.615853 3.793541 2.565614 3.035899 46 H 4.265262 7.479646 6.330001 2.683212 3.066708 47 H 4.448422 8.647553 6.896793 3.910653 2.516972 48 H 3.084884 7.941302 5.816230 3.774055 2.478776 36 37 38 39 40 36 H 0.000000 37 H 2.313174 0.000000 38 H 4.718394 2.457975 0.000000 39 H 6.313784 4.963148 4.309596 0.000000 40 H 4.774392 4.304892 4.962567 2.472740 0.000000 41 H 8.263701 8.877980 10.166231 7.394899 5.491286 42 H 11.135499 12.309389 13.990014 11.634460 9.544590 43 H 9.761091 11.222877 13.195275 11.592795 9.279897 44 H 6.056745 7.151467 9.105109 8.329570 6.132281 45 H 4.867728 5.581104 7.394031 6.698125 4.620639 46 H 5.836967 6.910045 8.489342 6.413098 4.080170 47 H 5.386571 6.978834 8.880373 7.565979 5.181104 48 H 6.722769 8.139553 9.955049 8.122008 5.737739 41 42 43 44 45 41 H 0.000000 42 H 4.293329 0.000000 43 H 4.959429 2.528130 0.000000 44 H 4.499141 6.013297 4.550104 0.000000 45 H 4.589557 7.220727 6.101710 1.771237 0.000000 46 H 3.521100 6.412867 6.073363 4.787189 4.433166 47 H 4.920962 6.894596 6.003530 4.925960 4.844826 48 H 3.580341 5.153593 4.561524 4.436257 4.759627 46 47 48 46 H 0.000000 47 H 1.774919 0.000000 48 H 1.774190 1.770433 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): 0.2271208 0.0712870 0.0648095 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3047656088 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.000084 0.000398 -0.000669 Rot= 1.000000 -0.000018 -0.000003 -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 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1107 310. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3309 3024. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041706 A.U. after 8 cycles NFock= 8 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 -0.000000468 0.000029370 0.000018684 2 9 0.000022228 -0.000007580 -0.000005904 3 9 0.000051346 -0.000017311 -0.000027766 4 8 0.000047420 -0.000019797 0.000032354 5 7 0.000029664 0.000068217 -0.000031923 6 7 0.000004285 -0.000004595 0.000012926 7 7 0.000042425 0.000047513 -0.000012110 8 7 -0.000013926 0.000004958 0.000031794 9 7 0.000020987 0.000032846 0.000067810 10 6 -0.000010063 -0.000036476 0.000016889 11 6 -0.000035016 -0.000039313 -0.000002592 12 6 -0.000036223 -0.000036407 0.000014563 13 6 -0.000020137 0.000020106 -0.000044250 14 6 -0.000055678 -0.000017672 -0.000022091 15 6 0.000009779 -0.000004550 -0.000006331 16 6 0.000001322 -0.000017797 -0.000008973 17 6 -0.000004544 -0.000019017 -0.000041926 18 6 0.000020258 0.000005132 0.000019889 19 6 -0.000013393 -0.000081731 -0.000123024 20 6 0.000000202 0.000000970 -0.000007797 21 6 -0.000026009 0.000010820 -0.000014660 22 6 0.000027738 -0.000010887 0.000026277 23 6 -0.000032649 0.000047604 0.000053438 24 6 0.000050946 -0.000022645 0.000003047 25 6 -0.000023213 0.000011003 0.000004233 26 6 -0.000036113 0.000005128 0.000009641 27 6 0.000009528 0.000010859 -0.000008032 28 6 -0.000050477 0.000021019 0.000048680 29 6 0.000000131 -0.000008574 -0.000010758 30 6 -0.000003835 0.000006933 -0.000009109 31 6 -0.000006057 0.000012068 0.000036323 32 1 -0.000000873 -0.000001425 -0.000003740 33 1 -0.000008164 -0.000004963 0.000013612 34 1 0.000027892 -0.000001018 -0.000014473 35 1 0.000009297 0.000000494 0.000014580 36 1 -0.000001838 0.000003935 -0.000010473 37 1 0.000008239 -0.000009206 -0.000004619 38 1 0.000001400 0.000001283 -0.000013968 39 1 -0.000013524 0.000005631 0.000003763 40 1 -0.000002431 -0.000004677 0.000004073 41 1 0.000001425 -0.000009131 -0.000007466 42 1 -0.000004414 0.000002146 0.000002327 43 1 0.000008830 -0.000001810 0.000000056 44 1 0.000019042 0.000003134 -0.000010300 45 1 0.000002014 0.000012771 -0.000006085 46 1 -0.000010872 -0.000000519 -0.000007271 47 1 0.000000822 0.000009300 -0.000000107 48 1 -0.000007302 0.000003861 0.000020792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123024 RMS 0.000025360 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 0.000104103 RMS 0.000016040 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= -4.55D-07 DEPred=-7.23D-07 R= 6.30D-01 Trust test= 6.30D-01 RLast= 7.03D-03 DXMaxT set to 1.20D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00210 0.00235 0.00341 0.00738 0.00896 Eigenvalues --- 0.00910 0.01097 0.01204 0.01492 0.01550 Eigenvalues --- 0.01716 0.01740 0.01884 0.02017 0.02019 Eigenvalues --- 0.02039 0.02085 0.02093 0.02118 0.02128 Eigenvalues --- 0.02129 0.02130 0.02160 0.02161 0.02168 Eigenvalues --- 0.02175 0.02188 0.02196 0.02211 0.02225 Eigenvalues --- 0.02228 0.02300 0.02413 0.02441 0.02492 Eigenvalues --- 0.02895 0.04343 0.04407 0.04836 0.05072 Eigenvalues --- 0.05419 0.05515 0.05577 0.05898 0.06102 Eigenvalues --- 0.07009 0.07886 0.08014 0.09682 0.12723 Eigenvalues --- 0.15552 0.15940 0.15982 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16019 0.16062 0.16440 0.17614 Eigenvalues --- 0.18283 0.19080 0.20376 0.22026 0.22091 Eigenvalues --- 0.22375 0.22913 0.22943 0.23293 0.23641 Eigenvalues --- 0.23857 0.24231 0.24627 0.24649 0.24995 Eigenvalues --- 0.24998 0.25008 0.25043 0.25171 0.25674 Eigenvalues --- 0.26644 0.27744 0.28205 0.28679 0.29041 Eigenvalues --- 0.29940 0.31810 0.32163 0.34284 0.34415 Eigenvalues --- 0.34476 0.34606 0.34796 0.34911 0.35246 Eigenvalues --- 0.35308 0.35380 0.35387 0.35421 0.35465 Eigenvalues --- 0.35532 0.35688 0.35809 0.35929 0.35969 Eigenvalues --- 0.37165 0.38178 0.40532 0.41149 0.41863 Eigenvalues --- 0.42424 0.42465 0.44362 0.44774 0.45027 Eigenvalues --- 0.45970 0.46074 0.46203 0.46378 0.46653 Eigenvalues --- 0.47163 0.47481 0.48105 0.49084 0.50672 Eigenvalues --- 0.51235 0.51941 0.52767 0.54277 0.58437 Eigenvalues --- 0.61991 0.63455 1.25456 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.66617667D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63626 0.22521 0.06061 0.05606 0.02186 Iteration 1 RMS(Cart)= 0.00098157 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31348 0.00000 0.00003 -0.00008 -0.00004 3.31343 R2 3.26379 -0.00002 -0.00002 -0.00003 -0.00005 3.26374 R3 2.57852 -0.00002 -0.00003 0.00000 -0.00003 2.57849 R4 2.55499 0.00006 0.00009 -0.00003 0.00006 2.55505 R5 2.67010 0.00008 0.00007 0.00007 0.00014 2.67024 R6 1.84800 -0.00002 0.00006 -0.00014 -0.00008 1.84792 R7 2.57327 0.00000 0.00001 -0.00002 -0.00001 2.57326 R8 2.55371 -0.00003 -0.00006 0.00005 -0.00002 2.55369 R9 2.74699 0.00003 0.00003 0.00006 0.00009 2.74708 R10 2.50380 -0.00001 0.00000 -0.00001 -0.00001 2.50379 R11 2.57694 0.00003 -0.00001 0.00008 0.00006 2.57700 R12 2.50398 0.00004 0.00005 -0.00001 0.00004 2.50402 R13 2.46753 0.00002 -0.00004 0.00009 0.00005 2.46758 R14 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R15 2.19980 0.00004 -0.00001 0.00004 0.00004 2.19984 R16 2.04376 0.00000 0.00002 -0.00004 -0.00003 2.04374 R17 2.04193 -0.00001 0.00002 -0.00006 -0.00004 2.04189 R18 2.95371 0.00000 -0.00001 0.00001 0.00000 2.95371 R19 2.06089 -0.00001 0.00002 -0.00008 -0.00005 2.06084 R20 2.06017 -0.00001 0.00002 -0.00007 -0.00005 2.06013 R21 2.97928 0.00005 -0.00010 0.00027 0.00017 2.97945 R22 2.89508 -0.00002 -0.00005 0.00004 0.00000 2.89508 R23 2.91591 -0.00001 0.00003 -0.00006 -0.00004 2.91587 R24 2.85507 0.00001 0.00002 -0.00003 -0.00001 2.85506 R25 2.06473 -0.00001 0.00004 -0.00009 -0.00005 2.06468 R26 2.06380 -0.00001 0.00003 -0.00008 -0.00005 2.06376 R27 2.06565 -0.00001 0.00004 -0.00010 -0.00006 2.06559 R28 2.06424 -0.00002 0.00001 -0.00007 -0.00006 2.06418 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04049 -0.00001 0.00002 -0.00005 -0.00004 2.04045 R31 2.78509 0.00001 -0.00002 0.00004 0.00003 2.78512 R32 2.70647 -0.00001 0.00004 -0.00009 -0.00005 2.70642 R33 2.65816 0.00000 -0.00002 0.00005 0.00003 2.65819 R34 2.65681 -0.00001 -0.00005 0.00009 0.00004 2.65685 R35 2.62252 0.00003 0.00004 -0.00002 0.00001 2.62253 R36 2.04951 -0.00001 0.00002 -0.00007 -0.00005 2.04946 R37 2.65726 -0.00001 -0.00004 0.00006 0.00002 2.65727 R38 2.04908 -0.00001 0.00001 -0.00005 -0.00004 2.04904 R39 2.65513 0.00000 -0.00002 0.00004 0.00002 2.65515 R40 2.62477 0.00002 0.00004 -0.00003 0.00000 2.62477 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00004 2.04926 R42 2.04721 -0.00001 0.00002 -0.00005 -0.00003 2.04717 R43 2.64466 0.00001 0.00001 0.00000 0.00001 2.64466 R44 2.64435 -0.00002 0.00001 -0.00005 -0.00005 2.64430 R45 2.62526 -0.00002 -0.00003 0.00001 -0.00001 2.62525 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62458 0.00000 -0.00003 0.00005 0.00002 2.62460 R48 2.63518 0.00000 0.00003 -0.00005 -0.00002 2.63516 R49 2.04804 0.00000 0.00001 -0.00002 -0.00002 2.04802 R50 2.62291 0.00001 0.00001 0.00000 0.00002 2.62292 R51 2.04853 -0.00001 0.00002 -0.00005 -0.00004 2.04850 A1 1.55898 -0.00001 -0.00003 0.00002 -0.00002 1.55897 A2 1.86260 0.00005 0.00003 0.00020 0.00023 1.86282 A3 1.90940 0.00002 0.00003 0.00001 0.00004 1.90944 A4 2.11106 -0.00001 -0.00005 0.00005 0.00000 2.11106 A5 2.26253 0.00000 0.00001 -0.00005 -0.00004 2.26250 A6 1.78699 -0.00001 -0.00004 0.00001 -0.00003 1.78696 A7 1.78646 -0.00002 -0.00004 0.00000 -0.00005 1.78641 A8 1.96550 0.00001 0.00003 -0.00006 -0.00002 1.96547 A9 2.01132 0.00001 0.00004 -0.00001 0.00003 2.01135 A10 2.12167 0.00000 -0.00001 -0.00002 -0.00002 2.12165 A11 2.15017 -0.00001 -0.00003 0.00003 -0.00001 2.15016 A12 1.93061 0.00000 0.00001 -0.00001 0.00000 1.93061 A13 2.14597 -0.00001 0.00004 -0.00012 -0.00009 2.14589 A14 2.20656 0.00001 -0.00005 0.00013 0.00008 2.20664 A15 1.97717 0.00001 0.00000 0.00006 0.00006 1.97723 A16 1.89485 -0.00002 -0.00007 -0.00002 -0.00009 1.89476 A17 1.85660 0.00000 -0.00011 0.00022 0.00011 1.85671 A18 1.92485 0.00000 0.00007 -0.00015 -0.00008 1.92477 A19 1.91187 0.00001 0.00001 0.00003 0.00004 1.91191 A20 1.89585 0.00000 0.00010 -0.00013 -0.00003 1.89582 A21 1.91731 0.00000 -0.00007 0.00010 0.00003 1.91734 A22 1.92317 0.00002 0.00011 0.00006 0.00018 1.92334 A23 1.86941 -0.00001 -0.00008 0.00025 0.00017 1.86958 A24 1.90713 -0.00001 -0.00006 0.00000 -0.00006 1.90707 A25 1.91785 -0.00001 0.00007 -0.00027 -0.00021 1.91764 A26 1.92878 0.00000 0.00003 -0.00013 -0.00010 1.92868 A27 1.94942 0.00000 0.00010 -0.00006 0.00003 1.94946 A28 1.93468 0.00003 0.00012 -0.00008 0.00004 1.93472 A29 1.88118 -0.00001 -0.00014 0.00013 -0.00001 1.88117 A30 1.91055 -0.00001 -0.00011 0.00023 0.00012 1.91067 A31 1.89798 0.00001 0.00003 -0.00008 -0.00005 1.89793 A32 1.88849 -0.00001 -0.00001 -0.00014 -0.00014 1.88834 A33 1.92582 0.00002 -0.00001 0.00013 0.00013 1.92595 A34 1.92456 -0.00001 0.00002 -0.00010 -0.00008 1.92448 A35 1.93214 -0.00001 0.00000 -0.00007 -0.00007 1.93207 A36 1.89596 0.00000 -0.00001 0.00003 0.00002 1.89598 A37 1.89577 0.00000 0.00000 0.00003 0.00004 1.89581 A38 1.88865 0.00000 0.00000 -0.00004 -0.00003 1.88861 A39 1.97994 0.00000 0.00000 0.00002 0.00002 1.97996 A40 2.13940 -0.00005 -0.00013 0.00009 -0.00004 2.13936 A41 2.16350 0.00005 0.00013 -0.00012 0.00001 2.16351 A42 1.93129 0.00002 0.00005 0.00000 0.00005 1.93134 A43 2.10431 -0.00002 -0.00003 -0.00003 -0.00006 2.10424 A44 2.24733 0.00000 -0.00001 0.00003 0.00002 2.24735 A45 1.98899 -0.00002 -0.00005 0.00003 -0.00003 1.98896 A46 2.08779 0.00002 0.00002 0.00003 0.00005 2.08784 A47 2.20632 0.00000 0.00003 -0.00005 -0.00002 2.20630 A48 2.11554 0.00000 0.00000 -0.00002 -0.00002 2.11552 A49 2.09620 0.00001 0.00002 -0.00001 0.00002 2.09622 A50 2.07144 -0.00001 -0.00003 0.00003 0.00000 2.07145 A51 2.11047 0.00000 0.00001 -0.00001 0.00000 2.11046 A52 2.09773 0.00000 -0.00003 0.00005 0.00003 2.09776 A53 2.07485 0.00000 0.00001 -0.00004 -0.00002 2.07483 A54 2.09214 0.00000 0.00002 -0.00005 -0.00004 2.09210 A55 2.09882 0.00000 0.00001 -0.00004 -0.00002 2.09879 A56 2.09220 0.00000 -0.00003 0.00009 0.00006 2.09226 A57 2.09561 0.00002 0.00003 -0.00004 -0.00001 2.09560 A58 2.09768 -0.00002 0.00001 -0.00007 -0.00007 2.09761 A59 2.08990 0.00001 -0.00004 0.00011 0.00007 2.08997 A60 2.09255 -0.00001 0.00002 -0.00008 -0.00006 2.09248 A61 2.09210 0.00001 -0.00003 0.00009 0.00006 2.09217 A62 2.09853 0.00000 0.00001 -0.00001 0.00000 2.09853 A63 2.10985 0.00001 0.00001 0.00001 0.00003 2.10987 A64 2.08318 -0.00001 -0.00001 0.00001 0.00000 2.08318 A65 2.09013 -0.00001 -0.00001 -0.00003 -0.00003 2.09010 A66 2.10438 -0.00001 -0.00005 0.00014 0.00009 2.10446 A67 2.13974 0.00000 0.00003 -0.00011 -0.00008 2.13966 A68 2.03900 0.00000 0.00002 -0.00003 -0.00001 2.03899 A69 2.09421 0.00000 -0.00002 0.00002 0.00000 2.09421 A70 2.08994 0.00001 0.00003 0.00000 0.00003 2.08997 A71 2.09904 -0.00001 -0.00001 -0.00002 -0.00003 2.09901 A72 2.06874 -0.00001 -0.00003 0.00000 -0.00002 2.06871 A73 2.07486 0.00001 -0.00002 0.00004 0.00003 2.07488 A74 2.13959 0.00000 0.00004 -0.00005 0.00000 2.13959 A75 2.06101 0.00000 -0.00004 0.00004 0.00000 2.06101 A76 2.10091 0.00001 0.00005 -0.00003 0.00001 2.10092 A77 2.12127 0.00000 -0.00001 -0.00001 -0.00002 2.12125 A78 2.08060 0.00000 0.00003 -0.00005 -0.00002 2.08058 A79 2.12094 -0.00001 -0.00002 0.00000 -0.00002 2.12092 A80 2.08165 0.00000 -0.00001 0.00005 0.00004 2.08168 A81 2.08102 -0.00001 0.00003 -0.00011 -0.00008 2.08094 A82 2.05021 0.00001 0.00001 0.00005 0.00005 2.05026 A83 2.15196 -0.00001 -0.00003 0.00006 0.00003 2.15199 A84 3.14209 -0.00010 -0.00093 -0.00097 -0.00189 3.14019 A85 3.14392 -0.00009 -0.00045 -0.00208 -0.00253 3.14139 D1 0.00121 -0.00002 -0.00037 0.00048 0.00011 0.00131 D2 3.11541 -0.00002 -0.00038 0.00024 -0.00014 3.11528 D3 0.00583 0.00002 0.00038 -0.00049 -0.00010 0.00573 D4 -3.11338 0.00000 0.00010 -0.00019 -0.00010 -3.11348 D5 1.25909 0.00001 -0.00014 0.00053 0.00039 1.25948 D6 -0.84298 0.00000 -0.00010 0.00043 0.00034 -0.84264 D7 -2.94177 -0.00001 -0.00014 0.00040 0.00026 -2.94151 D8 0.00065 0.00000 0.00006 -0.00014 -0.00009 0.00057 D9 3.12305 0.00000 -0.00033 0.00049 0.00016 3.12321 D10 -0.00150 0.00000 -0.00007 0.00010 0.00003 -0.00147 D11 -3.13352 0.00001 0.00007 0.00012 0.00019 -3.13333 D12 -3.12172 0.00000 0.00036 -0.00060 -0.00025 -3.12196 D13 0.02945 0.00001 0.00050 -0.00059 -0.00009 0.02935 D14 -1.54977 0.00000 -0.00050 0.00105 0.00056 -1.54922 D15 2.58895 0.00000 -0.00053 0.00122 0.00069 2.58964 D16 0.55158 0.00001 -0.00056 0.00127 0.00071 0.55229 D17 1.56831 0.00000 -0.00097 0.00183 0.00086 1.56917 D18 -0.57615 0.00000 -0.00100 0.00200 0.00099 -0.57515 D19 -2.61353 0.00001 -0.00103 0.00205 0.00102 -2.61251 D20 0.00038 0.00000 -0.00003 0.00014 0.00012 0.00050 D21 3.13435 0.00000 -0.00003 0.00009 0.00006 3.13440 D22 -0.00125 0.00000 -0.00002 -0.00008 -0.00010 -0.00135 D23 -3.13507 0.00000 -0.00001 -0.00003 -0.00004 -3.13511 D24 0.00160 0.00000 0.00005 -0.00002 0.00004 0.00163 D25 3.13321 0.00000 -0.00009 -0.00003 -0.00013 3.13308 D26 -0.00792 0.00001 0.00026 -0.00034 -0.00008 -0.00800 D27 -3.12169 0.00001 0.00027 -0.00010 0.00017 -3.12153 D28 0.01272 0.00000 0.00004 -0.00005 -0.00001 0.01271 D29 -3.14146 0.00000 -0.00005 0.00013 0.00008 -3.14137 D30 0.92899 -0.00001 -0.00040 0.00092 0.00052 0.92951 D31 3.04074 0.00002 -0.00034 0.00106 0.00071 3.04146 D32 -1.12343 0.00001 -0.00030 0.00072 0.00042 -1.12301 D33 3.05677 -0.00002 -0.00045 0.00083 0.00038 3.05715 D34 -1.11467 0.00001 -0.00039 0.00097 0.00058 -1.11409 D35 1.00435 0.00000 -0.00035 0.00063 0.00028 1.00463 D36 -1.14067 -0.00001 -0.00027 0.00059 0.00032 -1.14036 D37 0.97108 0.00001 -0.00022 0.00073 0.00051 0.97159 D38 3.09009 0.00000 -0.00018 0.00039 0.00022 3.09031 D39 -1.05770 0.00000 -0.00040 0.00018 -0.00022 -1.05792 D40 1.07795 0.00001 -0.00039 0.00037 -0.00002 1.07793 D41 -3.14154 0.00000 -0.00041 0.00023 -0.00018 3.14147 D42 3.11730 -0.00001 -0.00035 0.00002 -0.00033 3.11697 D43 -1.03023 -0.00001 -0.00034 0.00021 -0.00013 -1.03036 D44 1.03347 -0.00001 -0.00036 0.00008 -0.00028 1.03318 D45 1.00492 0.00000 -0.00042 0.00045 0.00003 1.00495 D46 3.14057 0.00001 -0.00040 0.00064 0.00023 3.14081 D47 -1.07891 0.00001 -0.00042 0.00050 0.00008 -1.07884 D48 -0.01070 0.00001 0.00009 0.00027 0.00036 -0.01034 D49 -3.13937 0.00002 0.00023 0.00024 0.00047 -3.13890 D50 2.07128 0.00000 0.00000 0.00038 0.00038 2.07166 D51 -1.05739 0.00001 0.00014 0.00035 0.00049 -1.05690 D52 -2.10591 -0.00001 -0.00001 0.00011 0.00011 -2.10581 D53 1.04861 -0.00001 0.00012 0.00009 0.00021 1.04882 D54 1.00959 0.00001 -0.00026 0.00038 0.00012 1.00971 D55 3.10412 0.00002 -0.00027 0.00045 0.00018 3.10430 D56 -1.08960 0.00001 -0.00026 0.00030 0.00004 -1.08955 D57 -1.13982 -0.00002 -0.00040 0.00037 -0.00003 -1.13986 D58 0.95471 -0.00001 -0.00041 0.00044 0.00002 0.95473 D59 3.04417 -0.00002 -0.00040 0.00028 -0.00012 3.04406 D60 3.08347 0.00000 -0.00035 0.00045 0.00010 3.08357 D61 -1.10519 0.00001 -0.00036 0.00052 0.00016 -1.10503 D62 0.98428 0.00000 -0.00035 0.00037 0.00002 0.98430 D63 2.35839 -0.00001 0.00062 -0.00074 -0.00012 2.35827 D64 -0.81350 0.00000 0.00062 -0.00100 -0.00038 -0.81388 D65 -1.76668 0.00001 0.00075 -0.00072 0.00003 -1.76664 D66 1.34462 0.00001 0.00075 -0.00098 -0.00023 1.34439 D67 0.29913 0.00000 0.00072 -0.00076 -0.00004 0.29909 D68 -2.87275 0.00000 0.00072 -0.00103 -0.00031 -2.87306 D69 -0.01154 -0.00002 -0.00033 0.00041 0.00008 -0.01145 D70 -3.13954 -0.00001 -0.00022 0.00021 -0.00001 -3.13955 D71 3.10534 0.00000 -0.00001 0.00009 0.00007 3.10542 D72 -0.02266 0.00000 0.00009 -0.00011 -0.00002 -0.02268 D73 2.87965 0.00000 -0.00009 0.00027 0.00017 2.87983 D74 -0.26421 0.00001 -0.00009 0.00032 0.00023 -0.26398 D75 -0.27623 0.00000 -0.00020 0.00048 0.00027 -0.27596 D76 2.86310 0.00000 -0.00020 0.00053 0.00033 2.86343 D77 3.12941 0.00000 0.00001 0.00009 0.00010 3.12951 D78 -0.03034 0.00000 -0.00001 0.00015 0.00014 -0.03019 D79 -0.00994 0.00000 0.00001 0.00004 0.00004 -0.00990 D80 3.11349 0.00000 -0.00001 0.00010 0.00009 3.11358 D81 -3.13246 0.00000 0.00000 -0.00009 -0.00009 -3.13256 D82 0.00084 0.00000 0.00002 -0.00016 -0.00014 0.00070 D83 0.00692 0.00000 0.00000 -0.00004 -0.00004 0.00688 D84 3.14022 0.00000 0.00002 -0.00010 -0.00008 3.14014 D85 0.00611 0.00000 -0.00001 -0.00002 -0.00003 0.00607 D86 3.13857 0.00000 -0.00001 0.00002 0.00000 3.13857 D87 -3.11756 0.00000 0.00001 -0.00009 -0.00008 -3.11764 D88 0.01490 0.00000 0.00001 -0.00005 -0.00004 0.01486 D89 3.13948 0.00000 -0.00001 0.00004 0.00003 3.13951 D90 0.00088 0.00000 0.00001 0.00002 0.00002 0.00091 D91 0.00698 0.00000 -0.00001 0.00000 -0.00001 0.00697 D92 -3.13162 0.00000 0.00001 -0.00002 -0.00001 -3.13163 D93 3.14073 0.00000 0.00002 -0.00004 -0.00002 3.14071 D94 0.00246 0.00000 0.00000 0.00001 0.00001 0.00247 D95 -0.00385 0.00000 0.00000 -0.00002 -0.00002 -0.00388 D96 3.14106 0.00000 -0.00002 0.00003 0.00001 3.14107 D97 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D98 -3.13338 0.00000 -0.00002 0.00010 0.00007 -3.13331 D99 3.13815 0.00000 0.00002 -0.00002 0.00000 3.13814 D100 0.00488 0.00000 0.00000 0.00004 0.00004 0.00492 D101 -3.12954 0.00000 0.00008 -0.00002 0.00005 -3.12949 D102 0.01120 0.00001 0.00007 0.00012 0.00019 0.01139 D103 -0.00015 0.00000 -0.00005 0.00000 -0.00005 -0.00021 D104 3.14059 0.00000 -0.00005 0.00014 0.00009 3.14068 D105 -0.00979 0.00000 -0.00016 0.00014 -0.00001 -0.00980 D106 3.12978 0.00000 -0.00005 0.00005 0.00000 3.12977 D107 -3.13891 0.00000 -0.00003 0.00012 0.00009 -3.13882 D108 0.00066 0.00001 0.00008 0.00002 0.00010 0.00076 D109 3.14133 0.00000 0.00000 0.00000 0.00000 3.14133 D110 -0.00040 0.00000 -0.00001 -0.00005 -0.00006 -0.00047 D111 0.00059 0.00000 0.00001 -0.00015 -0.00014 0.00045 D112 -3.14114 -0.00001 0.00000 -0.00020 -0.00020 -3.14135 D113 -3.14126 0.00000 0.00003 0.00003 0.00006 -3.14120 D114 0.00007 0.00000 0.00001 -0.00002 -0.00002 0.00005 D115 0.00047 0.00000 0.00004 0.00009 0.00013 0.00060 D116 -3.14138 0.00000 0.00002 0.00003 0.00005 -3.14133 D117 0.00002 0.00000 -0.00001 -0.00007 -0.00008 -0.00005 D118 -3.14083 0.00000 0.00000 -0.00009 -0.00010 -3.14093 D119 -3.14131 0.00000 0.00001 -0.00001 0.00000 -3.14130 D120 0.00103 0.00000 0.00002 -0.00004 -0.00002 0.00101 D121 3.13900 0.00000 0.00005 -0.00008 -0.00003 3.13897 D122 -0.00060 0.00000 -0.00005 0.00001 -0.00004 -0.00064 D123 -0.00332 0.00000 0.00005 -0.00005 -0.00001 -0.00332 D124 3.14027 0.00000 -0.00006 0.00004 -0.00002 3.14025 Item Value Threshold Converged? Maximum Force 0.000104 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005004 0.000006 NO RMS Displacement 0.000981 0.000004 NO Predicted change in Energy=-2.835060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977890 7.975311 6.703243 2 9 0 -2.001186 10.819666 2.785728 3 9 0 2.379250 9.353894 -0.091523 4 8 0 1.104553 8.429715 4.460361 5 7 0 1.121712 11.238722 5.082745 6 7 0 2.150471 10.963860 5.931484 7 7 0 2.681694 12.705468 4.574744 8 7 0 -0.489194 7.369125 6.502802 9 7 0 3.757564 4.172385 12.012997 10 6 0 3.054445 11.868296 5.584619 11 6 0 1.461710 12.276182 4.286353 12 6 0 -0.098327 10.448671 5.106059 13 6 0 -0.043675 9.199614 4.167999 14 6 0 -1.345954 8.335491 4.375860 15 6 0 -1.366433 7.102497 3.448398 16 6 0 -1.469811 7.886696 5.813170 17 6 0 -2.190258 7.268085 8.067914 18 6 0 -0.869282 7.017711 7.788819 19 6 0 2.975639 4.655909 11.298899 20 6 0 0.119616 6.418462 8.702675 21 6 0 -0.122428 6.335722 10.085874 22 6 0 0.806804 5.757365 10.939088 23 6 0 2.012548 5.251340 10.421950 24 6 0 2.269576 5.335611 9.043189 25 6 0 1.330796 5.913348 8.198114 26 6 0 0.074608 9.649375 2.708282 27 6 0 1.188633 9.290732 1.940876 28 6 0 1.290251 9.717333 0.622689 29 6 0 0.318618 10.500217 0.012768 30 6 0 -0.797326 10.865829 0.764787 31 6 0 -0.896116 10.438816 2.081760 32 1 0 4.012840 11.930358 6.081881 33 1 0 0.800139 12.681024 3.534054 34 1 0 0.940189 7.994515 5.320493 35 1 0 -2.206233 8.966436 4.140145 36 1 0 -2.740726 7.061906 8.973652 37 1 0 -1.037010 6.741045 10.504745 38 1 0 0.610290 5.701809 12.003987 39 1 0 3.198977 4.946467 8.642251 40 1 0 1.527891 5.970218 7.134396 41 1 0 1.968288 8.681875 2.378475 42 1 0 0.434460 10.812769 -1.018464 43 1 0 -1.589257 11.475029 0.344294 44 1 0 -0.934138 11.092482 4.829975 45 1 0 -0.234847 10.124206 6.137833 46 1 0 -0.484345 6.482338 3.621579 47 1 0 -2.259058 6.500823 3.638135 48 1 0 -1.377431 7.408264 2.399808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938748 0.000000 3 F 8.761752 5.441992 0.000000 4 O 4.680101 4.261675 4.816493 0.000000 5 N 5.484761 3.899281 5.648631 2.877181 0.000000 6 N 5.985576 5.210837 6.238665 3.111275 1.361709 7 N 7.676964 5.355949 5.753135 4.558784 2.200671 8 N 2.569289 5.292352 7.460054 2.799366 4.425535 9 N 9.382008 12.747236 13.238851 9.066732 10.242519 10 C 7.266066 5.873059 6.244733 4.109729 2.093728 11 C 6.636935 4.045363 5.342981 3.866929 1.351356 12 C 4.118300 3.023647 5.861039 2.437217 1.453692 13 C 4.066448 2.892592 4.902846 1.413028 2.520486 14 C 2.865250 3.021419 5.905235 2.453774 3.875282 15 C 3.735320 3.828758 5.624053 2.981837 5.096107 16 C 1.753393 4.248538 7.199538 2.958431 4.299487 17 C 1.727095 6.367964 9.581619 5.021913 5.970455 18 C 2.557674 6.384903 8.838014 4.119273 5.394796 19 C 8.220888 11.629049 12.335658 8.031698 9.241809 20 C 4.002006 7.673243 9.542569 4.797131 6.110891 21 C 4.720604 8.770839 10.906291 6.126719 7.114674 22 C 6.097997 9.999449 11.708202 7.014557 8.027527 23 C 6.793620 10.267824 11.291525 6.816676 8.071520 24 C 6.322916 9.352545 9.980060 5.650936 7.200654 25 C 5.005108 8.029196 9.036299 4.511550 6.173236 26 C 5.299052 2.384218 3.638350 2.370262 3.043112 27 C 6.463002 3.636806 2.356312 2.663874 3.697362 28 C 7.630519 4.089918 1.352075 4.052181 4.715415 29 C 7.874298 3.629441 2.360326 4.968476 5.186041 30 C 6.955230 2.352788 3.620753 4.817578 4.739886 31 C 5.635668 1.364477 4.077774 3.700933 3.703700 32 H 8.055979 6.947429 6.886051 4.831351 3.136120 33 H 6.816231 3.445586 5.167997 4.361690 2.140582 34 H 4.154962 4.801895 5.762701 0.977876 3.257967 35 H 2.854340 2.304550 6.251703 3.369260 4.138477 36 H 2.458721 7.277231 10.660430 6.084970 6.892269 37 H 4.443179 8.783394 11.435852 6.631174 7.367988 38 H 6.792770 10.862254 12.758068 8.036918 8.878205 39 H 7.147540 9.789536 9.817137 5.831624 7.521807 40 H 4.950591 7.408268 8.024212 3.657705 5.668455 41 H 6.608141 4.526889 2.592564 2.268011 3.816705 42 H 8.906181 4.517111 2.601873 6.012112 6.154551 43 H 7.390032 2.561208 4.520862 5.785547 5.464258 44 H 4.171668 2.322061 6.182424 3.373900 2.076487 45 H 3.530117 3.852301 6.799394 2.734813 2.048318 46 H 4.235964 4.670318 5.498467 2.649610 5.228538 47 H 3.476452 4.409705 6.600324 3.963655 5.997015 48 H 4.626291 3.489365 4.909671 3.383710 5.302479 6 7 8 9 10 6 N 0.000000 7 N 2.270713 0.000000 8 N 4.496260 6.499884 0.000000 9 N 9.256980 11.370954 7.656131 0.000000 10 C 1.324949 1.363689 5.800257 10.052137 0.000000 11 C 2.214280 1.325072 5.726944 11.429938 2.094915 12 C 2.450273 3.619937 3.404009 10.097795 3.490605 13 C 3.322156 4.459158 3.000081 10.063123 4.327473 14 C 4.642551 5.946276 2.488330 10.084801 5.771076 15 C 5.783117 7.003518 3.189047 10.401598 6.842546 16 C 4.752829 6.479912 1.305788 8.919608 6.031109 17 C 6.088104 8.093410 2.313742 7.779693 7.405107 18 C 5.304780 7.435744 1.386289 6.880935 6.616820 19 C 8.323478 10.492667 6.509160 1.164103 9.202050 20 C 5.697763 7.945470 2.472620 5.407195 6.930814 21 C 6.621532 8.877461 3.747111 4.842331 7.807893 22 C 7.347729 9.607092 4.894692 3.517446 8.430048 23 C 7.267475 9.497452 5.109153 2.596277 8.262532 24 C 6.432269 8.628536 4.266094 3.519511 7.433284 25 C 5.596172 7.815793 2.881967 4.844944 6.727758 26 C 4.052914 4.429479 4.462712 11.407862 4.698548 27 C 4.432769 4.563651 5.226744 11.586392 4.837556 28 C 5.520608 5.146242 6.576948 12.906324 5.688565 29 C 6.213038 5.590964 7.250989 13.995474 6.356250 30 C 5.949275 5.477556 6.726567 13.858984 6.250748 31 C 4.937382 4.914611 5.397611 12.631483 5.469951 32 H 2.103606 2.155042 6.422643 9.768799 1.081500 33 H 3.243412 2.150322 6.220299 12.370763 3.153925 34 H 3.264215 5.077603 1.957576 8.205845 4.421088 35 H 5.116587 6.169365 3.328930 10.978688 6.179161 36 H 6.957286 8.977907 3.356914 7.733998 8.256569 37 H 6.993348 9.196086 4.087803 5.644535 8.199777 38 H 8.181481 10.418042 5.852507 3.499222 9.230804 39 H 6.682563 8.775779 4.903990 3.503305 7.568469 40 H 5.174076 7.297031 2.534657 5.657242 6.286454 41 H 4.226644 4.639164 4.977209 10.787076 4.648911 42 H 7.160258 6.317938 8.323537 14.998556 7.181863 43 H 6.742666 6.136098 7.483035 14.767387 7.012819 44 H 3.277908 3.967506 4.106059 11.022505 4.132816 45 H 2.537191 4.196709 2.790765 9.267204 3.763952 46 H 5.688757 7.046962 3.014608 9.682229 6.736847 47 H 6.679977 7.986606 3.477453 10.571645 7.799480 48 H 6.128711 7.019061 4.198221 11.368927 7.048152 11 12 13 14 15 11 C 0.000000 12 C 2.538785 0.000000 13 C 3.427166 1.563038 0.000000 14 C 4.839425 2.560331 1.576656 0.000000 15 C 5.955466 3.943705 2.581746 1.543010 0.000000 16 C 5.494777 2.990768 2.542480 1.510833 2.493551 17 C 7.260724 4.823369 4.852624 3.934904 4.695321 18 C 6.734412 4.423015 4.307280 3.689451 4.369622 19 C 10.465961 9.019791 8.978377 8.952316 9.298911 20 C 7.457747 5.406083 5.322101 4.954213 5.503060 21 C 8.451805 6.458753 6.574901 6.172548 6.796439 22 C 9.337171 7.540016 7.643300 7.372724 7.914718 23 C 9.343307 7.728308 7.676511 7.572762 7.967102 24 C 8.452909 6.873962 6.636952 6.622334 6.902473 25 C 7.470252 5.672068 5.378712 5.257508 5.590074 26 C 3.363700 2.533400 1.532009 2.554429 3.018436 27 C 3.806408 3.607696 2.546951 3.642220 3.686374 28 C 4.472084 4.750117 3.823168 4.790132 4.677603 29 C 4.766994 5.110588 4.369069 5.147175 5.117368 30 C 4.415174 4.416928 3.863433 4.443360 4.657072 31 C 3.714228 3.127770 2.571900 3.144714 3.635921 32 H 3.138754 4.477647 5.251211 6.674597 7.692857 33 H 1.080522 2.874341 3.637874 4.919147 5.985092 34 H 4.435550 2.673459 1.936103 2.497007 3.101764 35 H 4.942631 2.751959 2.175271 1.092580 2.158250 36 H 8.174345 5.780201 5.910853 4.970623 5.693747 37 H 8.691935 6.616149 6.869179 6.340421 7.073273 38 H 10.173945 8.403348 8.606103 8.303703 8.891988 39 H 8.701533 7.324693 6.973018 7.095349 7.243448 40 H 6.919603 5.178347 4.658146 4.632820 4.821384 41 H 4.100691 3.851257 2.741978 3.885065 3.841814 42 H 5.598026 6.158425 5.452548 6.197218 6.079654 43 H 5.048769 5.094181 4.710314 5.115606 5.366950 44 H 2.727042 1.090548 2.194103 2.824325 4.244480 45 H 3.307156 1.090171 2.184414 2.745653 4.200509 46 H 6.147982 4.252586 2.806484 2.178414 1.092093 47 H 6.900657 4.733821 3.531593 2.178073 1.093066 48 H 5.942761 4.266612 2.848568 2.183008 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.446548 0.000000 18 C 2.240303 1.373157 0.000000 19 C 7.764872 6.629421 5.716835 0.000000 20 C 3.609879 2.541712 1.473823 4.243093 0.000000 21 C 4.740988 3.036015 2.509854 3.727093 1.406653 22 C 5.999338 4.416819 3.784433 2.458967 2.431218 23 C 6.349235 5.222291 4.284670 1.432174 2.810920 24 C 5.560942 4.957393 3.775625 2.459420 2.431223 25 C 4.174382 3.774929 2.495493 3.728476 1.405943 26 C 3.890064 6.286956 5.799003 10.351299 6.809815 27 C 4.902377 7.283447 6.603035 10.594695 7.423924 28 C 6.157132 8.575788 7.956442 11.934824 8.805630 29 C 6.608603 9.034739 8.602669 12.984316 9.602854 30 C 5.900308 8.259521 8.009383 12.797105 9.144939 31 C 4.556958 6.896549 6.653961 11.549379 7.812264 32 H 6.817835 8.009965 7.133222 9.011696 7.239250 33 H 5.773441 7.668003 7.277575 11.376647 8.148462 34 H 2.462205 4.227969 3.212626 7.143577 3.820528 35 H 2.123009 4.279255 4.347158 9.832609 5.720002 36 H 3.504875 1.079761 2.215419 6.623626 2.944317 37 H 4.848784 2.746979 2.735129 4.591277 2.165479 38 H 6.886709 5.078283 4.657078 2.680659 3.413651 39 H 6.200502 5.896069 4.644258 2.681806 3.413632 40 H 3.795358 4.047289 2.696655 4.600703 2.154915 41 H 4.924425 7.187630 6.331909 9.838553 6.966787 42 H 7.671986 10.100307 9.678349 14.002926 10.672844 43 H 6.542095 8.815548 8.706721 13.687295 9.917240 44 H 3.395686 5.166052 5.036141 9.927881 6.160736 45 H 2.576237 3.963114 3.574713 8.175946 4.520685 46 H 2.783242 4.826742 4.219086 8.616762 5.117264 47 H 2.697096 4.496262 4.407587 9.460078 5.595930 48 H 3.447966 5.727807 5.426987 10.281951 6.553396 21 22 23 24 25 21 C 0.000000 22 C 1.387783 0.000000 23 C 2.418048 1.406169 0.000000 24 C 2.794477 2.431463 1.405044 0.000000 25 C 2.419483 2.794966 2.418364 1.388971 0.000000 26 C 8.089993 9.134004 9.088400 7.972296 6.758267 27 C 8.763102 9.674621 9.429960 8.200870 7.111959 28 C 10.148046 11.060884 10.793162 9.542714 8.476970 29 C 10.908942 11.921302 11.780118 10.584324 9.437360 30 C 10.385568 11.497218 11.518623 10.417348 9.182065 31 C 9.027725 10.162095 10.243486 9.193792 7.927723 32 H 8.026977 8.483924 8.212591 7.436330 6.919263 33 H 9.167352 10.137634 10.203591 9.298651 8.236291 34 H 5.156511 6.049069 5.890656 4.763981 3.572749 35 H 6.827488 8.099515 8.429776 7.566743 6.188621 36 H 2.935960 4.260250 5.288603 5.299817 4.300922 37 H 1.084527 2.134462 3.394978 3.878776 3.407658 38 H 2.148925 1.084303 2.161501 3.413745 3.879245 39 H 3.878893 3.414017 2.160530 1.084421 2.149934 40 H 3.401231 3.878267 3.399955 2.143902 1.083318 41 H 8.323433 9.120630 8.744600 7.463690 6.476059 42 H 11.985842 12.987640 12.818070 11.601887 10.476309 43 H 11.111366 12.275278 12.380083 11.324921 10.056913 44 H 7.135133 8.295518 8.606514 7.820264 6.580100 45 H 5.472868 6.573157 6.866533 6.135461 4.942400 46 H 6.476079 7.465828 7.348121 6.188128 4.956124 47 H 6.794541 7.953373 8.113444 7.147087 5.833146 48 H 7.861361 8.967478 8.972126 7.856913 6.571882 26 27 28 29 30 26 C 0.000000 27 C 1.399496 0.000000 28 C 2.414975 1.389220 0.000000 29 C 2.837123 2.436674 1.388878 0.000000 30 C 2.452998 2.794307 2.386883 1.394466 0.000000 31 C 1.399304 2.384140 2.725734 2.400016 1.387990 32 H 5.665133 5.664953 6.489434 7.247531 7.248614 33 H 3.224778 3.766062 4.183267 4.169800 3.676365 34 H 3.211143 3.628183 5.015976 5.902274 5.658432 35 H 2.778286 4.057963 5.016148 5.075686 4.121378 36 H 7.340025 8.358676 9.645655 10.073679 9.253761 37 H 8.395172 9.208379 10.579672 11.227229 10.580079 38 H 10.113376 10.699581 12.088041 12.918944 12.448618 39 H 8.190911 8.235444 9.524588 10.658733 10.633143 40 H 5.936221 6.173618 7.516627 8.526477 8.363346 41 H 2.151942 1.081694 2.148184 3.409450 3.875857 42 H 3.920665 3.412194 2.150753 1.083765 2.167971 43 H 3.419049 3.877745 3.385050 2.167983 1.084017 44 H 2.757120 4.012400 4.953807 5.012550 4.073799 45 H 3.476068 4.509482 5.736575 6.161504 5.453073 46 H 3.343152 3.675690 4.754759 5.460002 5.241585 47 H 4.027903 4.748774 5.660075 5.981877 5.426424 48 H 2.688151 3.215430 3.950504 4.258488 3.868407 31 32 33 34 35 31 C 0.000000 32 H 6.505652 0.000000 33 H 3.164480 4.168498 0.000000 34 H 4.453764 5.050916 5.017404 0.000000 35 H 2.849782 7.157656 4.817030 3.498259 0.000000 36 H 7.893306 8.813332 8.584954 5.269199 5.222615 37 H 9.200002 8.484791 9.340717 5.688319 6.843068 38 H 11.097706 9.243565 10.976577 7.073501 8.968311 39 H 9.485554 7.482821 9.574522 5.042499 8.102185 40 H 7.167518 6.542631 7.650294 2.780902 5.646817 41 H 3.373380 5.333671 4.323555 3.191382 4.539942 42 H 3.394357 8.029240 4.934522 6.955623 6.082224 43 H 2.138450 8.031856 4.163917 6.578346 4.591534 44 H 2.825139 5.171257 2.685255 3.653917 2.571801 45 H 4.121648 4.616076 3.793175 2.565997 3.036042 46 H 4.265480 7.480553 6.330977 2.683707 3.066684 47 H 4.448337 8.648031 6.896695 3.911090 2.516754 48 H 3.084974 7.941160 5.816384 3.774315 2.478626 36 37 38 39 40 36 H 0.000000 37 H 2.312973 0.000000 38 H 4.718273 2.457913 0.000000 39 H 6.313872 4.963162 4.309653 0.000000 40 H 4.774487 4.304897 4.962555 2.472695 0.000000 41 H 8.264107 8.878902 10.167371 7.396131 5.492342 42 H 11.135221 12.309691 13.990606 11.635526 9.545418 43 H 9.760500 11.222760 13.195322 11.593334 9.280358 44 H 6.056349 7.151825 9.105551 8.330042 6.132661 45 H 4.868160 5.582039 7.394837 6.698675 4.621255 46 H 5.837109 6.910162 8.489535 6.413494 4.080594 47 H 5.386516 6.978642 8.880262 7.566197 5.181348 48 H 6.722645 8.139476 9.955063 8.122318 5.738048 41 42 43 44 45 41 H 0.000000 42 H 4.293312 0.000000 43 H 4.959408 2.528068 0.000000 44 H 4.499440 6.012947 4.549380 0.000000 45 H 4.589869 7.220435 6.101168 1.771174 0.000000 46 H 3.521176 6.413021 6.073582 4.787062 4.433621 47 H 4.920791 6.894334 6.003395 4.925366 4.845083 48 H 3.579997 5.153464 4.561643 4.435728 4.759693 46 47 48 46 H 0.000000 47 H 1.774887 0.000000 48 H 1.774167 1.770359 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): 0.2271449 0.0712710 0.0648010 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 3103.2354427057 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000119 -0.000105 0.000344 Rot= 1.000000 0.000010 0.000003 0.000008 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 3694 3601. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3694 3601. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041718 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 -0.000000040 0.000038982 0.000020863 2 9 -0.000003328 0.000004454 -0.000019901 3 9 0.000028462 -0.000008790 -0.000018289 4 8 0.000008623 0.000006641 -0.000040311 5 7 -0.000004550 0.000037947 -0.000012390 6 7 0.000011429 -0.000003125 -0.000001844 7 7 0.000028062 0.000013264 -0.000006139 8 7 -0.000022235 0.000021103 0.000015893 9 7 -0.000002780 -0.000045403 -0.000027149 10 6 -0.000013396 -0.000012907 0.000009511 11 6 -0.000015595 -0.000034063 0.000019290 12 6 -0.000010141 -0.000033392 0.000010393 13 6 -0.000030805 0.000021628 -0.000014296 14 6 -0.000005819 -0.000008247 -0.000001369 15 6 0.000004230 0.000008781 0.000007032 16 6 0.000042398 -0.000053773 -0.000012943 17 6 -0.000008860 -0.000027212 -0.000036403 18 6 0.000020500 0.000010937 0.000018371 19 6 0.000010206 0.000077554 0.000061760 20 6 0.000008076 0.000000853 -0.000010370 21 6 0.000003576 0.000003188 -0.000027390 22 6 0.000025914 -0.000018850 0.000001716 23 6 -0.000007629 -0.000033286 -0.000028627 24 6 -0.000004268 -0.000010833 0.000015738 25 6 -0.000032755 0.000018995 0.000009653 26 6 0.000002907 -0.000017265 0.000012234 27 6 0.000003404 0.000000181 -0.000002495 28 6 -0.000040153 0.000012083 0.000033766 29 6 0.000017054 -0.000008966 -0.000007561 30 6 0.000000615 -0.000001600 0.000005290 31 6 -0.000008898 0.000009575 0.000023791 32 1 0.000008264 0.000002100 -0.000000031 33 1 -0.000008298 0.000004761 -0.000003219 34 1 -0.000006476 0.000003333 0.000006282 35 1 0.000003880 0.000017218 0.000000006 36 1 -0.000006511 -0.000000753 0.000003114 37 1 -0.000005518 0.000001071 0.000001506 38 1 0.000003812 -0.000004656 0.000000699 39 1 -0.000002716 -0.000002017 0.000002472 40 1 -0.000002563 0.000002472 -0.000008936 41 1 0.000006501 -0.000006470 0.000000560 42 1 -0.000002120 0.000003077 -0.000003244 43 1 -0.000002996 0.000004385 -0.000002644 44 1 0.000012638 0.000011808 -0.000008270 45 1 0.000009333 0.000003463 0.000013043 46 1 0.000004841 -0.000005718 -0.000000496 47 1 -0.000013096 -0.000008286 0.000003116 48 1 -0.000003178 0.000005757 -0.000001786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077554 RMS 0.000018202 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 0.000075504 RMS 0.000012077 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= -1.16D-07 DEPred=-2.84D-07 R= 4.11D-01 Trust test= 4.11D-01 RLast= 4.38D-03 DXMaxT set to 1.20D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00197 0.00232 0.00356 0.00697 0.00894 Eigenvalues --- 0.00901 0.01093 0.01214 0.01523 0.01556 Eigenvalues --- 0.01737 0.01798 0.01917 0.02009 0.02021 Eigenvalues --- 0.02084 0.02093 0.02118 0.02126 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02206 0.02220 0.02225 Eigenvalues --- 0.02297 0.02390 0.02441 0.02480 0.02749 Eigenvalues --- 0.03163 0.04337 0.04407 0.05045 0.05375 Eigenvalues --- 0.05493 0.05562 0.05804 0.06010 0.06536 Eigenvalues --- 0.07134 0.08014 0.08276 0.09712 0.12725 Eigenvalues --- 0.15412 0.15836 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16020 0.16108 0.16718 0.17627 Eigenvalues --- 0.18327 0.19083 0.20254 0.22025 0.22109 Eigenvalues --- 0.22390 0.22797 0.23046 0.23435 0.23679 Eigenvalues --- 0.23802 0.24365 0.24646 0.24839 0.24942 Eigenvalues --- 0.24999 0.25012 0.25019 0.25502 0.25794 Eigenvalues --- 0.26684 0.28161 0.28541 0.28655 0.29339 Eigenvalues --- 0.29910 0.31825 0.31981 0.34254 0.34354 Eigenvalues --- 0.34492 0.34592 0.34833 0.34952 0.35218 Eigenvalues --- 0.35286 0.35359 0.35387 0.35425 0.35471 Eigenvalues --- 0.35552 0.35693 0.35807 0.35934 0.36069 Eigenvalues --- 0.37073 0.38148 0.40555 0.41146 0.41863 Eigenvalues --- 0.42421 0.42672 0.44571 0.44817 0.45160 Eigenvalues --- 0.46016 0.46085 0.46216 0.46369 0.46771 Eigenvalues --- 0.47112 0.47512 0.48304 0.49310 0.50646 Eigenvalues --- 0.51249 0.51726 0.52709 0.54222 0.58423 Eigenvalues --- 0.61721 0.63423 1.25156 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.98000367D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.54106 0.30572 0.07715 0.03737 0.03870 Iteration 1 RMS(Cart)= 0.00060853 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31343 0.00001 0.00004 -0.00001 0.00003 3.31346 R2 3.26374 -0.00001 0.00002 -0.00006 -0.00004 3.26370 R3 2.57849 -0.00001 0.00000 -0.00003 -0.00002 2.57846 R4 2.55505 0.00004 0.00000 0.00006 0.00007 2.55512 R5 2.67024 -0.00001 -0.00004 0.00009 0.00005 2.67028 R6 1.84792 0.00001 0.00007 -0.00008 -0.00001 1.84791 R7 2.57326 0.00001 0.00001 0.00000 0.00001 2.57327 R8 2.55369 -0.00003 -0.00002 -0.00003 -0.00005 2.55364 R9 2.74708 0.00000 -0.00004 0.00008 0.00003 2.74711 R10 2.50379 -0.00001 0.00001 -0.00001 -0.00001 2.50378 R11 2.57700 0.00001 -0.00004 0.00006 0.00002 2.57702 R12 2.50402 0.00002 0.00000 0.00005 0.00005 2.50407 R13 2.46758 -0.00001 -0.00005 0.00004 -0.00001 2.46757 R14 2.61971 0.00000 0.00000 0.00000 0.00000 2.61971 R15 2.19984 0.00000 -0.00002 0.00003 0.00001 2.19985 R16 2.04374 0.00001 0.00002 -0.00001 0.00001 2.04374 R17 2.04189 0.00001 0.00003 -0.00003 0.00001 2.04190 R18 2.95371 0.00001 -0.00001 0.00002 0.00001 2.95372 R19 2.06084 0.00000 0.00004 -0.00005 -0.00001 2.06083 R20 2.06013 0.00001 0.00003 -0.00003 0.00000 2.06013 R21 2.97945 -0.00001 -0.00012 0.00011 -0.00001 2.97944 R22 2.89508 -0.00002 -0.00002 -0.00002 -0.00005 2.89503 R23 2.91587 0.00000 0.00003 -0.00004 -0.00001 2.91586 R24 2.85506 0.00001 0.00001 0.00000 0.00001 2.85508 R25 2.06468 0.00001 0.00005 -0.00004 0.00001 2.06468 R26 2.06376 0.00001 0.00004 -0.00003 0.00001 2.06376 R27 2.06559 0.00002 0.00005 -0.00004 0.00001 2.06561 R28 2.06418 0.00000 0.00004 -0.00005 -0.00001 2.06417 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00001 0.00003 -0.00003 0.00000 2.04045 R31 2.78512 0.00000 -0.00002 0.00002 0.00000 2.78512 R32 2.70642 0.00001 0.00004 -0.00003 0.00001 2.70642 R33 2.65819 -0.00001 -0.00002 0.00002 -0.00001 2.65818 R34 2.65685 -0.00003 -0.00004 0.00001 -0.00003 2.65682 R35 2.62253 0.00002 0.00001 0.00002 0.00004 2.62257 R36 2.04946 0.00001 0.00004 -0.00004 0.00000 2.04946 R37 2.65727 -0.00002 -0.00003 0.00000 -0.00003 2.65725 R38 2.04904 0.00000 0.00002 -0.00003 -0.00001 2.04903 R39 2.65515 -0.00001 -0.00002 0.00001 -0.00001 2.65514 R40 2.62477 0.00002 0.00002 0.00002 0.00003 2.62481 R41 2.04926 0.00000 0.00002 -0.00003 -0.00002 2.04924 R42 2.04717 0.00001 0.00003 -0.00002 0.00001 2.04718 R43 2.64466 0.00000 0.00000 0.00001 0.00001 2.64468 R44 2.64430 0.00002 0.00002 -0.00002 0.00000 2.64430 R45 2.62525 -0.00002 0.00000 -0.00002 -0.00003 2.62522 R46 2.04410 0.00001 0.00001 0.00000 0.00001 2.04411 R47 2.62460 -0.00001 -0.00002 0.00001 -0.00001 2.62459 R48 2.63516 0.00001 0.00003 -0.00001 0.00001 2.63517 R49 2.04802 0.00000 0.00001 -0.00001 0.00000 2.04802 R50 2.62292 0.00001 0.00000 0.00002 0.00002 2.62294 R51 2.04850 0.00001 0.00003 -0.00003 0.00000 2.04850 A1 1.55897 0.00000 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0.00006 0.00047 -0.81341 D65 -1.76664 0.00000 0.00030 0.00007 0.00038 -1.76627 D66 1.34439 0.00001 0.00039 0.00018 0.00057 1.34496 D67 0.29909 0.00000 0.00032 0.00004 0.00037 0.29946 D68 -2.87306 0.00001 0.00042 0.00015 0.00057 -2.87250 D69 -0.01145 -0.00002 -0.00014 -0.00039 -0.00053 -0.01198 D70 -3.13955 -0.00001 -0.00006 -0.00029 -0.00035 -3.13990 D71 3.10542 0.00000 -0.00003 0.00000 -0.00004 3.10538 D72 -0.02268 0.00000 0.00004 0.00010 0.00014 -0.02254 D73 2.87983 0.00001 -0.00012 0.00040 0.00028 2.88010 D74 -0.26398 0.00001 -0.00015 0.00043 0.00028 -0.26370 D75 -0.27596 0.00000 -0.00020 0.00029 0.00009 -0.27586 D76 2.86343 0.00000 -0.00023 0.00032 0.00009 2.86352 D77 3.12951 0.00000 -0.00004 0.00008 0.00003 3.12954 D78 -0.03019 0.00000 -0.00008 0.00013 0.00005 -0.03014 D79 -0.00990 0.00000 -0.00002 0.00005 0.00003 -0.00987 D80 3.11358 0.00000 -0.00005 0.00010 0.00005 3.11363 D81 -3.13256 0.00000 0.00005 -0.00007 -0.00002 -3.13258 D82 0.00070 0.00000 0.00008 -0.00010 -0.00002 0.00068 D83 0.00688 0.00000 0.00002 -0.00004 -0.00002 0.00686 D84 3.14014 0.00000 0.00006 -0.00008 -0.00002 3.14011 D85 0.00607 0.00000 0.00001 0.00000 0.00001 0.00608 D86 3.13857 0.00000 -0.00001 -0.00001 -0.00002 3.13856 D87 -3.11764 0.00000 0.00004 -0.00005 -0.00001 -3.11765 D88 0.01486 0.00000 0.00003 -0.00006 -0.00003 0.01482 D89 3.13951 0.00000 -0.00001 -0.00009 -0.00010 3.13941 D90 0.00091 0.00000 -0.00001 -0.00005 -0.00006 0.00085 D91 0.00697 0.00000 0.00000 -0.00008 -0.00008 0.00689 D92 -3.13163 0.00000 0.00001 -0.00005 -0.00003 -3.13166 D93 3.14071 0.00001 0.00002 0.00010 0.00011 3.14082 D94 0.00247 0.00000 -0.00001 0.00007 0.00006 0.00253 D95 -0.00388 0.00000 0.00001 0.00006 0.00007 -0.00381 D96 3.14107 0.00000 -0.00002 0.00003 0.00001 3.14108 D97 -0.00009 0.00000 -0.00001 -0.00001 -0.00003 -0.00011 D98 -3.13331 0.00000 -0.00005 0.00002 -0.00003 -3.13333 D99 3.13814 0.00000 0.00001 0.00002 0.00003 3.13817 D100 0.00492 0.00000 -0.00002 0.00005 0.00003 0.00495 D101 -3.12949 0.00000 0.00001 0.00006 0.00007 -3.12942 D102 0.01139 0.00000 -0.00006 0.00017 0.00011 0.01150 D103 -0.00021 0.00000 -0.00001 -0.00002 -0.00003 -0.00024 D104 3.14068 0.00000 -0.00008 0.00009 0.00001 3.14069 D105 -0.00980 0.00000 -0.00008 -0.00008 -0.00015 -0.00996 D106 3.12977 0.00000 -0.00003 0.00000 -0.00003 3.12975 D107 -3.13882 0.00000 -0.00005 0.00000 -0.00005 -3.13887 D108 0.00076 0.00000 0.00000 0.00008 0.00007 0.00083 D109 3.14133 0.00000 0.00000 -0.00002 -0.00002 3.14131 D110 -0.00047 0.00000 0.00003 -0.00007 -0.00004 -0.00051 D111 0.00045 0.00000 0.00008 -0.00013 -0.00005 0.00040 D112 -3.14135 0.00000 0.00010 -0.00018 -0.00008 -3.14142 D113 -3.14120 0.00000 -0.00001 0.00005 0.00004 -3.14116 D114 0.00005 0.00000 0.00001 0.00000 0.00001 0.00006 D115 0.00060 0.00000 -0.00004 0.00010 0.00006 0.00066 D116 -3.14133 0.00000 -0.00002 0.00005 0.00003 -3.14130 D117 -0.00005 0.00000 0.00003 -0.00005 -0.00002 -0.00007 D118 -3.14093 0.00000 0.00004 -0.00006 -0.00002 -3.14094 D119 -3.14130 0.00000 0.00000 0.00001 0.00001 -3.14129 D120 0.00101 0.00000 0.00002 0.00000 0.00002 0.00103 D121 3.13897 0.00000 0.00004 0.00003 0.00007 3.13905 D122 -0.00064 0.00000 -0.00001 -0.00004 -0.00005 -0.00069 D123 -0.00332 0.00000 0.00003 0.00004 0.00007 -0.00325 D124 3.14025 0.00000 -0.00002 -0.00003 -0.00005 3.14020 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.002916 0.000006 NO RMS Displacement 0.000609 0.000004 NO Predicted change in Energy=-1.414768D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977919 7.975212 6.703385 2 9 0 -2.001211 10.819740 2.785495 3 9 0 2.379511 9.353630 -0.091210 4 8 0 1.104524 8.429780 4.460338 5 7 0 1.121834 11.238927 5.082469 6 7 0 2.150794 10.964085 5.930982 7 7 0 2.681808 12.705490 4.573892 8 7 0 -0.489097 7.369446 6.503111 9 7 0 3.757699 4.171559 12.012563 10 6 0 3.054746 11.868412 5.583791 11 6 0 1.461698 12.276235 4.285864 12 6 0 -0.098194 10.448834 5.106094 13 6 0 -0.043726 9.199730 4.168075 14 6 0 -1.346061 8.335746 4.376110 15 6 0 -1.366993 7.102877 3.448499 16 6 0 -1.469767 7.886784 5.813389 17 6 0 -2.190478 7.267262 8.067765 18 6 0 -0.869313 7.017552 7.788960 19 6 0 2.975753 4.656204 11.299243 20 6 0 0.119583 6.418359 8.702853 21 6 0 -0.122845 6.334857 10.085936 22 6 0 0.806421 5.756580 10.939198 23 6 0 2.012585 5.251423 10.422227 24 6 0 2.269976 5.336405 9.043581 25 6 0 1.331157 5.914064 8.198467 26 6 0 0.074566 9.649371 2.708347 27 6 0 1.188655 9.290642 1.941062 28 6 0 1.290412 9.717157 0.622872 29 6 0 0.318859 10.500000 0.012785 30 6 0 -0.797130 10.865723 0.764693 31 6 0 -0.896059 10.438842 2.081708 32 1 0 4.013278 11.930473 6.080796 33 1 0 0.799907 12.681059 3.533745 34 1 0 0.940312 7.994689 5.320547 35 1 0 -2.206256 8.966912 4.140670 36 1 0 -2.741104 7.060601 8.973297 37 1 0 -1.037773 6.739502 10.504702 38 1 0 0.609608 5.700450 12.004006 39 1 0 3.199694 4.947921 8.642761 40 1 0 1.528551 5.971504 7.134832 41 1 0 1.968246 8.681751 2.378740 42 1 0 0.434785 10.812469 -1.018464 43 1 0 -1.588997 11.474912 0.344064 44 1 0 -0.933999 11.092677 4.830088 45 1 0 -0.234488 10.124481 6.137935 46 1 0 -0.484894 6.482599 3.621218 47 1 0 -2.259607 6.501259 3.638506 48 1 0 -1.378410 7.408821 2.399972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939145 0.000000 3 F 8.761770 5.442025 0.000000 4 O 4.680195 4.261760 4.816190 0.000000 5 N 5.485178 3.899386 5.648278 2.877265 0.000000 6 N 5.986122 5.210956 6.238002 3.111298 1.361716 7 N 7.677420 5.355845 5.752349 4.558773 2.200676 8 N 2.569299 5.292606 7.459957 2.799438 4.425630 9 N 9.382095 12.747633 13.238376 9.066857 10.243130 10 C 7.266604 5.873063 6.243853 4.109708 2.093735 11 C 6.637274 4.045272 5.342544 3.866940 1.351330 12 C 4.118611 3.023942 5.860926 2.437234 1.453710 13 C 4.066538 2.892698 4.902782 1.413053 2.520510 14 C 2.865162 3.021506 5.905330 2.453835 3.875295 15 C 3.735014 3.828430 5.624209 2.982094 5.096177 16 C 1.753407 4.248858 7.199504 2.958473 4.299709 17 C 1.727076 6.368539 9.581577 5.022153 5.971393 18 C 2.557695 6.385333 8.837941 4.119483 5.395347 19 C 8.220945 11.629412 12.335467 8.031936 9.242161 20 C 4.002022 7.673659 9.542465 4.797380 6.111429 21 C 4.720579 8.771480 10.906378 6.127193 7.115744 22 C 6.098005 10.000062 11.708257 7.015018 8.028505 23 C 6.793669 10.268222 11.291373 6.816938 8.071968 24 C 6.322991 9.352734 9.979704 5.650961 7.200584 25 C 5.005171 8.029358 9.035951 4.511518 6.173121 26 C 5.299132 2.384233 3.638373 2.370167 3.043010 27 C 6.463003 3.636819 2.356319 2.663628 3.697123 28 C 7.630574 4.089915 1.352111 4.051918 4.715104 29 C 7.874479 3.629446 2.360353 4.968280 5.185796 30 C 6.955498 2.352779 3.620780 4.817458 4.739714 31 C 5.635912 1.364464 4.077820 3.700884 3.703591 32 H 8.056583 6.947432 6.884981 4.831312 3.136135 33 H 6.816420 3.445381 5.167904 4.361736 2.140544 34 H 4.155135 4.802078 5.762390 0.977870 3.258023 35 H 2.854197 2.304672 6.252010 3.369268 4.138263 36 H 2.458678 7.277875 10.660393 6.085253 6.893421 37 H 4.443102 8.784230 11.436120 6.631803 7.369487 38 H 6.792752 10.862985 12.758234 8.037481 8.879458 39 H 7.147627 9.789547 9.816579 5.831444 7.521299 40 H 4.950683 7.408194 8.023627 3.657299 5.667747 41 H 6.608048 4.526923 2.592530 2.267721 3.816505 42 H 8.906375 4.517105 2.601917 6.011907 6.154289 43 H 7.390397 2.561203 4.520880 5.785465 5.464135 44 H 4.171982 2.322455 6.182460 3.373917 2.076423 45 H 3.530651 3.852732 6.799225 2.734830 2.048319 46 H 4.235897 4.669950 5.498159 2.649884 5.228717 47 H 3.475916 4.409497 6.600622 3.963834 5.997055 48 H 4.625861 3.488678 4.910218 3.384144 5.302520 6 7 8 9 10 6 N 0.000000 7 N 2.270718 0.000000 8 N 4.496419 6.499991 0.000000 9 N 9.257764 11.371867 7.656098 0.000000 10 C 1.324945 1.363700 5.800402 10.053100 0.000000 11 C 2.214272 1.325099 5.726985 11.430629 2.094930 12 C 2.450279 3.619965 3.403981 10.098090 3.490620 13 C 3.322153 4.459100 3.000114 10.063267 4.327429 14 C 4.642606 5.946218 2.488424 10.084853 5.771077 15 C 5.783292 7.003468 3.189422 10.401841 6.842629 16 C 4.753111 6.480112 1.305783 8.919589 6.031359 17 C 6.089252 8.094483 2.313716 7.779822 7.406287 18 C 5.305493 7.436381 1.386291 6.880970 6.617542 19 C 8.323950 10.493224 6.509205 1.164108 9.202640 20 C 5.698484 7.946152 2.472635 5.407235 6.931581 21 C 6.622902 8.878833 3.747153 4.842559 7.809394 22 C 7.348991 9.608410 4.894750 3.517734 8.431479 23 C 7.268073 9.498105 5.109198 2.596286 8.263238 24 C 6.432205 8.628508 4.266114 3.519240 7.433245 25 C 5.596071 7.815707 2.881960 4.844767 6.727671 26 C 4.052723 4.429201 4.462735 11.407907 4.698275 27 C 4.432333 4.563166 5.226675 11.586205 4.837010 28 C 5.520064 5.145549 6.576899 12.906054 5.687837 29 C 6.212601 5.590296 7.251033 13.995338 6.355607 30 C 5.948989 5.477020 6.726683 13.859037 6.250283 31 C 4.937215 4.914244 5.397741 12.631634 5.469653 32 H 2.103615 2.155047 6.422826 9.769950 1.081503 33 H 3.243400 2.150361 6.220281 12.371359 3.153947 34 H 3.264232 5.077593 1.957701 8.205917 4.421070 35 H 5.116424 6.169101 3.328912 10.978656 6.178952 36 H 6.958703 8.979283 3.356895 7.734220 8.258068 37 H 6.995211 9.197978 4.087861 5.644868 8.201817 38 H 8.183076 10.419750 5.852568 3.499723 9.232639 39 H 6.681928 8.775179 4.903985 3.502810 7.567794 40 H 5.173230 7.296231 2.534604 5.656958 6.285581 41 H 4.226203 4.638786 4.977059 10.786776 4.648402 42 H 7.159781 6.317205 8.323584 14.998371 7.181154 43 H 6.742450 6.135596 7.483214 14.767533 7.012413 44 H 3.277873 3.967475 4.106019 11.022789 4.132786 45 H 2.537191 4.196740 2.790769 9.267476 3.763965 46 H 5.689075 7.046982 3.015265 9.682726 6.737041 47 H 6.680112 7.986551 3.477702 10.571676 7.799539 48 H 6.128883 7.018974 4.198592 11.369319 7.048229 11 12 13 14 15 11 C 0.000000 12 C 2.538786 0.000000 13 C 3.427106 1.563044 0.000000 14 C 4.839330 2.560311 1.576650 0.000000 15 C 5.955359 3.943716 2.581786 1.543005 0.000000 16 C 5.494915 2.990916 2.542534 1.510841 2.493547 17 C 7.261610 4.824060 4.852892 3.934847 4.694973 18 C 6.734912 4.423357 4.307471 3.689508 4.369733 19 C 10.466361 9.019911 8.978554 8.952479 9.299453 20 C 7.458269 5.406369 5.322303 4.954310 5.503336 21 C 8.452904 6.459431 6.575320 6.172676 6.796567 22 C 9.338208 7.540602 7.643699 7.372883 7.914974 23 C 9.343789 7.728502 7.676715 7.572918 7.967578 24 C 8.452835 6.873788 6.636946 6.622466 6.903108 25 C 7.470122 5.671856 5.378658 5.257609 5.590660 26 C 3.363496 2.533412 1.531984 2.554452 3.018369 27 C 3.806102 3.607605 2.546883 3.642261 3.686464 28 C 4.471658 4.750037 3.823103 4.790207 4.677652 29 C 4.766582 5.110611 4.369051 5.147286 5.117291 30 C 4.414805 4.417020 3.863439 4.443472 4.656884 31 C 3.713938 3.127874 2.571924 3.144804 3.635734 32 H 3.138772 4.477666 5.251165 6.674619 7.692982 33 H 1.080526 2.874317 3.637821 4.918995 5.984884 34 H 4.435543 2.673445 1.936142 2.497155 3.102184 35 H 4.942326 2.751738 2.175199 1.092583 2.158261 36 H 8.175477 5.781035 5.911166 4.970540 5.693273 37 H 8.693486 6.617169 6.869766 6.340558 7.073219 38 H 10.175299 8.404125 8.606603 8.303868 8.892156 39 H 8.700997 7.324214 6.972838 7.095460 7.244226 40 H 6.918867 5.177698 4.657805 4.632880 4.822160 41 H 4.100491 3.851132 2.741907 3.885079 3.842011 42 H 5.597594 6.158449 5.452530 6.197338 6.079575 43 H 5.048431 5.094336 4.710348 5.115739 5.366703 44 H 2.726968 1.090543 2.194105 2.824281 4.244382 45 H 3.307153 1.090173 2.184468 2.745760 4.200681 46 H 6.147942 4.252695 2.806507 2.178445 1.092097 47 H 6.900545 4.733800 3.531617 2.178065 1.093072 48 H 5.942602 4.266583 2.848671 2.182970 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446517 0.000000 18 C 2.240310 1.373159 0.000000 19 C 7.764914 6.629481 5.716868 0.000000 20 C 3.609890 2.541723 1.473821 4.243128 0.000000 21 C 4.741027 3.036033 2.509858 3.727103 1.406649 22 C 5.999394 4.416865 3.784460 2.458955 2.431242 23 C 6.349275 5.222340 4.284699 1.432178 2.810951 24 C 5.560958 4.957426 3.775641 2.459432 2.431236 25 C 4.174374 3.774936 2.495486 3.728501 1.405927 26 C 3.890111 6.287148 5.799138 10.351430 6.809961 27 C 4.902339 7.283481 6.603035 10.594682 7.423930 28 C 6.157135 8.575839 7.956450 11.934761 8.805623 29 C 6.608712 9.034936 8.602795 12.984343 9.602957 30 C 5.900495 8.259855 8.009616 12.797246 9.145151 31 C 4.557146 6.896906 6.654221 11.549579 7.812513 32 H 6.818116 8.011253 7.134025 9.012415 7.240127 33 H 5.773497 7.668699 7.277944 11.376976 8.148861 34 H 2.462319 4.228262 3.212880 7.143760 3.820786 35 H 2.122988 4.279151 4.347118 9.832629 5.719979 36 H 3.504840 1.079762 2.215425 6.623715 2.944341 37 H 4.848845 2.746984 2.735132 4.591276 2.165471 38 H 6.886770 5.078324 4.657100 2.680631 3.413668 39 H 6.200494 5.896094 4.644262 2.681818 3.413632 40 H 3.795316 4.047287 2.696637 4.600731 2.154893 41 H 4.924299 7.187543 6.331807 9.838470 6.966700 42 H 7.672102 10.100498 9.678470 14.002929 10.672935 43 H 6.542354 8.815989 8.707037 13.687501 9.917527 44 H 3.395832 5.166730 5.036442 9.927956 6.160973 45 H 2.576534 3.964069 3.575177 8.175989 4.521007 46 H 2.783402 4.826645 4.219482 8.617649 5.117864 47 H 2.696969 4.495540 4.407464 9.460450 5.595983 48 H 3.447928 5.727423 5.427105 10.282639 6.553725 21 22 23 24 25 21 C 0.000000 22 C 1.387803 0.000000 23 C 2.418053 1.406155 0.000000 24 C 2.794459 2.431440 1.405040 0.000000 25 C 2.419448 2.794952 2.418377 1.388988 0.000000 26 C 8.090352 9.134349 9.088554 7.972245 6.758177 27 C 8.763314 9.674820 9.429968 8.200671 7.111729 28 C 10.148243 11.061057 10.793131 9.542477 8.476722 29 C 10.909257 11.921587 11.780185 10.584179 9.437210 30 C 10.385999 11.497620 11.518803 10.417316 9.182022 31 C 9.028190 10.162536 10.243719 9.193819 7.927726 32 H 8.028672 8.485573 8.213434 7.436325 6.919210 33 H 9.168259 10.138500 10.203983 9.298567 8.236145 34 H 5.156964 6.049487 5.890876 4.763975 3.572700 35 H 6.827481 8.099533 8.429794 7.566754 6.188609 36 H 2.935975 4.260302 5.288675 5.299879 4.300956 37 H 1.084526 2.134473 3.394976 3.878757 3.407623 38 H 2.148942 1.084298 2.161479 3.413717 3.879226 39 H 3.878867 3.413987 2.160519 1.084413 2.149944 40 H 3.401199 3.878256 3.399967 2.143918 1.083321 41 H 8.323548 9.120741 8.744530 7.463410 6.475739 42 H 11.986144 12.987909 12.818116 11.601722 10.476147 43 H 11.111879 12.275757 12.380331 11.324952 10.056937 44 H 7.135739 8.296036 8.606662 7.820080 6.579889 45 H 5.473612 6.573749 6.866672 6.135209 4.942130 46 H 6.476534 7.466420 7.348940 6.189111 4.957064 47 H 6.794321 7.953313 8.113728 7.147646 5.833663 48 H 7.861545 8.967819 8.972725 7.857682 6.572564 26 27 28 29 30 26 C 0.000000 27 C 1.399502 0.000000 28 C 2.414970 1.389207 0.000000 29 C 2.837129 2.436667 1.388872 0.000000 30 C 2.452989 2.794292 2.386870 1.394472 0.000000 31 C 1.399304 2.384151 2.725745 2.400043 1.388000 32 H 5.664829 5.664327 6.488582 7.246775 7.248081 33 H 3.224675 3.765992 4.183119 4.169602 3.676088 34 H 3.211087 3.627959 5.015737 5.902129 5.658387 35 H 2.778390 4.058139 5.016419 5.076022 4.121691 36 H 7.340254 8.358733 9.645725 10.073908 9.254143 37 H 8.395700 9.208757 10.580049 11.227738 10.580708 38 H 10.113828 10.699888 12.088326 12.919349 12.449141 39 H 8.190685 8.235063 9.524158 10.658390 10.632917 40 H 5.935869 6.173123 7.516132 8.526088 8.363064 41 H 2.151965 1.081698 2.148161 3.409435 3.875846 42 H 3.920672 3.412195 2.150765 1.083766 2.167971 43 H 3.419047 3.877730 3.385031 2.167975 1.084017 44 H 2.757194 4.012414 4.953860 5.012717 4.074025 45 H 3.476107 4.509364 5.736476 6.161548 5.453232 46 H 3.342869 3.675430 4.754382 5.459515 5.241087 47 H 4.027924 4.748945 5.660272 5.981995 5.426433 48 H 2.688178 3.215847 3.950837 4.258493 3.868099 31 32 33 34 35 31 C 0.000000 32 H 6.505325 0.000000 33 H 3.164213 4.168526 0.000000 34 H 4.453787 5.050890 5.017414 0.000000 35 H 2.850003 7.157470 4.816665 3.498316 0.000000 36 H 7.893713 8.814981 8.585863 5.269528 5.222487 37 H 9.200653 8.487063 9.342024 5.688917 6.843070 38 H 11.098260 9.245678 10.977725 7.074003 8.968328 39 H 9.485400 7.482085 9.574051 5.042292 8.102185 40 H 7.167279 6.541725 7.649633 2.780455 5.646792 41 H 3.373401 5.333064 4.323600 3.191071 4.540065 42 H 3.394379 8.028389 4.934323 6.955466 6.082585 43 H 2.138461 8.031383 4.163618 6.578354 4.591873 44 H 2.825337 5.171240 2.685125 3.653919 2.571539 45 H 4.121829 4.616101 3.793135 2.565987 3.035935 46 H 4.265091 7.480802 6.330819 2.684278 3.066713 47 H 4.448307 8.648134 6.896486 3.911403 2.516835 48 H 3.084636 7.941291 5.816098 3.774848 2.478509 36 37 38 39 40 36 H 0.000000 37 H 2.312929 0.000000 38 H 4.718313 2.457927 0.000000 39 H 6.313933 4.963135 4.309619 0.000000 40 H 4.774520 4.304865 4.962538 2.472709 0.000000 41 H 8.264037 8.879175 10.167586 7.395669 5.491738 42 H 11.135442 12.310192 13.990998 11.635158 9.545024 43 H 9.761003 11.223481 13.195929 11.593168 9.280148 44 H 6.057182 7.152772 9.106258 8.329581 6.132081 45 H 4.869267 5.583189 7.395629 6.698099 4.620533 46 H 5.836894 6.910429 8.490043 6.414618 4.081747 47 H 5.385601 6.978129 8.880050 7.566994 5.182188 48 H 6.722113 8.139452 9.955311 8.123268 5.738920 41 42 43 44 45 41 H 0.000000 42 H 4.293303 0.000000 43 H 4.959398 2.528044 0.000000 44 H 4.499411 6.013123 4.549675 0.000000 45 H 4.589669 7.220478 6.101419 1.771210 0.000000 46 H 3.521068 6.412505 6.073053 4.787054 4.433945 47 H 4.921006 6.894465 6.003357 4.925264 4.845202 48 H 3.580630 5.153465 4.561162 4.435512 4.759804 46 47 48 46 H 0.000000 47 H 1.774895 0.000000 48 H 1.774176 1.770351 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): 0.2271412 0.0712695 0.0647970 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 3103.2119845897 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000240 -0.000151 0.000191 Rot= 1.000000 0.000006 -0.000004 0.000007 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3668. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3669 145. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3693. Iteration 1 A^-1*A deviation from orthogonality is 2.98D-15 for 3064 2493. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041732 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 -0.000008574 -0.000012190 -0.000000154 2 9 -0.000002469 0.000006662 -0.000007786 3 9 0.000007362 -0.000002151 -0.000006639 4 8 -0.000004621 0.000002461 -0.000029763 5 7 -0.000001170 0.000010154 0.000002536 6 7 0.000009270 -0.000005858 -0.000000186 7 7 0.000007434 0.000002857 -0.000003716 8 7 -0.000021497 0.000000049 -0.000004097 9 7 -0.000006311 0.000009820 -0.000005908 10 6 -0.000014582 -0.000005074 -0.000002502 11 6 0.000002851 -0.000010787 0.000016299 12 6 0.000001735 -0.000016024 0.000001520 13 6 -0.000014402 0.000008047 0.000000467 14 6 0.000010350 0.000003419 0.000007689 15 6 -0.000001769 0.000008674 0.000007889 16 6 0.000045918 -0.000003972 0.000002905 17 6 0.000000960 0.000013427 -0.000003239 18 6 0.000004740 -0.000007590 0.000004518 19 6 0.000010565 -0.000025528 0.000007178 20 6 0.000002679 -0.000000647 -0.000004626 21 6 0.000004812 -0.000004536 -0.000013396 22 6 0.000009976 -0.000002141 -0.000011921 23 6 -0.000004137 0.000007013 0.000001570 24 6 -0.000006962 0.000001742 0.000007622 25 6 -0.000014180 0.000004600 0.000007955 26 6 0.000007041 -0.000007460 0.000005043 27 6 0.000003133 -0.000002282 -0.000002018 28 6 -0.000018514 0.000003126 0.000013339 29 6 0.000011237 -0.000001106 -0.000003047 30 6 0.000003025 -0.000002672 0.000004814 31 6 -0.000006083 -0.000000240 0.000006947 32 1 0.000005571 0.000001203 0.000000002 33 1 -0.000001741 0.000004599 -0.000005102 34 1 -0.000012016 0.000005212 0.000007718 35 1 -0.000000413 0.000011012 -0.000003794 36 1 -0.000002911 0.000002862 0.000006517 37 1 -0.000006056 0.000001760 0.000002383 38 1 0.000001681 -0.000002457 0.000003887 39 1 0.000002057 -0.000002888 -0.000000277 40 1 -0.000000621 0.000000238 -0.000006392 41 1 0.000001903 -0.000000981 0.000000639 42 1 -0.000001176 0.000002153 -0.000002259 43 1 -0.000004151 0.000004195 -0.000001437 44 1 0.000000945 0.000008004 -0.000006862 45 1 0.000004273 -0.000000333 0.000008599 46 1 0.000005064 -0.000002615 0.000002090 47 1 -0.000009153 -0.000007220 0.000001815 48 1 -0.000001071 0.000003464 -0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045918 RMS 0.000008360 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 0.000024627 RMS 0.000005760 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= -1.37D-07 DEPred=-1.41D-07 R= 9.67D-01 Trust test= 9.67D-01 RLast= 2.70D-03 DXMaxT set to 1.20D-01 ITU= 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00226 0.00232 0.00367 0.00611 0.00840 Eigenvalues --- 0.00900 0.01078 0.01204 0.01513 0.01560 Eigenvalues --- 0.01738 0.01803 0.01894 0.02001 0.02021 Eigenvalues --- 0.02084 0.02093 0.02116 0.02126 0.02129 Eigenvalues --- 0.02129 0.02157 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02209 0.02219 0.02225 Eigenvalues --- 0.02291 0.02399 0.02435 0.02485 0.02913 Eigenvalues --- 0.04225 0.04309 0.04451 0.05074 0.05387 Eigenvalues --- 0.05515 0.05554 0.05907 0.06226 0.06550 Eigenvalues --- 0.07102 0.08210 0.08343 0.09678 0.12721 Eigenvalues --- 0.15574 0.15727 0.15983 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16008 0.16022 0.16084 0.17074 0.17710 Eigenvalues --- 0.18353 0.19096 0.20078 0.21875 0.22105 Eigenvalues --- 0.22140 0.22544 0.22996 0.23282 0.23650 Eigenvalues --- 0.23953 0.24319 0.24552 0.24743 0.24962 Eigenvalues --- 0.25005 0.25014 0.25087 0.25328 0.25783 Eigenvalues --- 0.26627 0.28103 0.28282 0.28657 0.29183 Eigenvalues --- 0.30001 0.31511 0.32289 0.34330 0.34453 Eigenvalues --- 0.34527 0.34606 0.34885 0.34953 0.35204 Eigenvalues --- 0.35347 0.35385 0.35401 0.35447 0.35481 Eigenvalues --- 0.35584 0.35717 0.35817 0.35937 0.36132 Eigenvalues --- 0.36967 0.38169 0.40669 0.41166 0.41863 Eigenvalues --- 0.42418 0.42461 0.44776 0.45073 0.45633 Eigenvalues --- 0.45762 0.46085 0.46242 0.46378 0.46974 Eigenvalues --- 0.47198 0.47543 0.47991 0.49238 0.50725 Eigenvalues --- 0.51278 0.52008 0.52693 0.53856 0.58409 Eigenvalues --- 0.61877 0.63669 1.25543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.88226532D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82575 0.06875 0.05024 0.03248 0.02277 Iteration 1 RMS(Cart)= 0.00046524 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31346 0.00001 0.00001 0.00003 0.00004 3.31349 R2 3.26370 0.00000 0.00001 -0.00004 -0.00003 3.26367 R3 2.57846 0.00000 0.00001 -0.00002 -0.00001 2.57845 R4 2.55512 0.00001 -0.00002 0.00006 0.00004 2.55516 R5 2.67028 -0.00002 -0.00003 0.00002 -0.00001 2.67027 R6 1.84791 0.00001 0.00002 -0.00003 -0.00001 1.84789 R7 2.57327 0.00000 0.00000 0.00001 0.00001 2.57328 R8 2.55364 -0.00001 0.00001 -0.00004 -0.00003 2.55361 R9 2.74711 0.00000 -0.00002 0.00005 0.00002 2.74714 R10 2.50378 0.00000 0.00000 -0.00001 -0.00001 2.50377 R11 2.57702 0.00000 -0.00001 0.00003 0.00001 2.57703 R12 2.50407 0.00000 -0.00001 0.00003 0.00002 2.50410 R13 2.46757 -0.00001 -0.00001 -0.00001 -0.00002 2.46755 R14 2.61971 0.00000 0.00000 0.00001 0.00001 2.61972 R15 2.19985 -0.00001 -0.00001 0.00001 0.00000 2.19985 R16 2.04374 0.00000 0.00001 0.00000 0.00001 2.04375 R17 2.04190 0.00001 0.00001 0.00000 0.00001 2.04191 R18 2.95372 0.00000 0.00000 0.00001 0.00000 2.95373 R19 2.06083 0.00001 0.00001 -0.00001 0.00000 2.06083 R20 2.06013 0.00001 0.00001 0.00000 0.00001 2.06014 R21 2.97944 -0.00002 -0.00003 -0.00002 -0.00005 2.97939 R22 2.89503 -0.00001 0.00000 -0.00003 -0.00003 2.89500 R23 2.91586 0.00000 0.00001 -0.00002 -0.00001 2.91584 R24 2.85508 0.00000 0.00000 0.00001 0.00001 2.85509 R25 2.06468 0.00001 0.00001 0.00000 0.00001 2.06469 R26 2.06376 0.00001 0.00001 0.00000 0.00001 2.06378 R27 2.06561 0.00001 0.00001 0.00001 0.00002 2.06563 R28 2.06417 0.00001 0.00001 -0.00001 0.00000 2.06417 R29 2.59489 0.00000 0.00000 0.00001 0.00001 2.59490 R30 2.04045 0.00001 0.00001 0.00000 0.00001 2.04046 R31 2.78512 0.00000 0.00000 0.00000 -0.00001 2.78511 R32 2.70642 0.00001 0.00001 0.00000 0.00001 2.70644 R33 2.65818 -0.00001 -0.00001 0.00000 -0.00001 2.65817 R34 2.65682 -0.00001 -0.00001 -0.00002 -0.00003 2.65679 R35 2.62257 0.00001 0.00000 0.00003 0.00002 2.62259 R36 2.04946 0.00001 0.00001 0.00000 0.00001 2.04946 R37 2.65725 -0.00001 0.00000 -0.00002 -0.00002 2.65723 R38 2.04903 0.00000 0.00001 -0.00001 0.00000 2.04903 R39 2.65514 -0.00001 0.00000 0.00000 -0.00001 2.65513 R40 2.62481 0.00001 0.00000 0.00002 0.00002 2.62483 R41 2.04924 0.00000 0.00001 -0.00001 0.00000 2.04924 R42 2.04718 0.00001 0.00001 0.00000 0.00001 2.04719 R43 2.64468 0.00000 0.00000 0.00001 0.00001 2.64469 R44 2.64430 0.00001 0.00001 0.00001 0.00001 2.64431 R45 2.62522 -0.00001 0.00000 -0.00003 -0.00002 2.62520 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62459 -0.00001 0.00000 -0.00001 -0.00001 2.62457 R48 2.63517 0.00000 0.00000 0.00000 0.00001 2.63518 R49 2.04802 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62294 0.00000 0.00000 0.00002 0.00001 2.62295 R51 2.04850 0.00001 0.00001 0.00000 0.00001 2.04850 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55895 A2 1.86286 -0.00002 -0.00003 -0.00007 -0.00010 1.86276 A3 1.90945 0.00000 -0.00001 0.00001 0.00000 1.90945 A4 2.11104 0.00000 0.00000 -0.00001 -0.00001 2.11103 A5 2.26251 0.00000 0.00001 0.00000 0.00000 2.26251 A6 1.78697 0.00000 0.00001 -0.00001 -0.00001 1.78696 A7 1.78640 -0.00001 0.00001 -0.00003 -0.00002 1.78637 A8 1.96549 0.00001 0.00001 0.00001 0.00001 1.96550 A9 2.01135 0.00001 -0.00001 0.00002 0.00001 2.01136 A10 2.12166 0.00000 0.00001 0.00001 0.00001 2.12168 A11 2.15015 -0.00001 0.00000 -0.00003 -0.00003 2.15012 A12 1.93062 0.00000 0.00000 0.00001 0.00001 1.93063 A13 2.14585 0.00000 0.00002 -0.00004 -0.00002 2.14584 A14 2.20667 0.00000 -0.00002 0.00002 0.00001 2.20667 A15 1.97723 0.00001 -0.00002 0.00004 0.00003 1.97726 A16 1.89465 -0.00001 0.00002 -0.00009 -0.00007 1.89458 A17 1.85669 -0.00001 -0.00002 -0.00002 -0.00003 1.85665 A18 1.92477 0.00000 0.00001 -0.00001 0.00000 1.92477 A19 1.91198 0.00000 -0.00001 0.00003 0.00003 1.91201 A20 1.89588 0.00000 0.00001 0.00004 0.00005 1.89592 A21 1.91733 0.00000 0.00000 0.00000 0.00000 1.91732 A22 1.92340 0.00000 -0.00002 -0.00005 -0.00007 1.92332 A23 1.86947 -0.00001 -0.00002 -0.00011 -0.00013 1.86935 A24 1.90705 -0.00001 0.00001 -0.00002 -0.00001 1.90704 A25 1.91767 0.00001 0.00002 0.00008 0.00011 1.91777 A26 1.92873 0.00001 0.00001 0.00010 0.00011 1.92884 A27 1.94951 0.00000 -0.00001 0.00003 0.00002 1.94953 A28 1.93478 0.00000 0.00000 0.00000 0.00001 1.93478 A29 1.88108 0.00000 0.00000 -0.00005 -0.00005 1.88103 A30 1.91066 -0.00001 -0.00003 0.00000 -0.00002 1.91064 A31 1.89795 0.00000 0.00001 0.00002 0.00003 1.89797 A32 1.88830 0.00000 0.00003 -0.00001 0.00002 1.88832 A33 1.92600 0.00000 -0.00003 0.00004 0.00001 1.92600 A34 1.92447 0.00000 0.00002 -0.00001 0.00001 1.92447 A35 1.93202 0.00000 0.00002 -0.00004 -0.00002 1.93200 A36 1.89599 0.00000 0.00000 0.00000 0.00000 1.89598 A37 1.89583 0.00000 -0.00001 0.00002 0.00001 1.89584 A38 1.88860 0.00000 0.00001 -0.00001 0.00000 1.88860 A39 1.97996 0.00000 0.00000 -0.00001 -0.00001 1.97995 A40 2.13922 -0.00002 0.00001 -0.00013 -0.00012 2.13910 A41 2.16365 0.00002 -0.00001 0.00014 0.00013 2.16378 A42 1.93138 0.00000 -0.00001 0.00002 0.00001 1.93139 A43 2.10420 0.00000 0.00001 -0.00004 -0.00002 2.10418 A44 2.24736 0.00000 -0.00001 0.00001 0.00001 2.24736 A45 1.98893 0.00000 0.00001 -0.00002 -0.00001 1.98891 A46 2.08786 0.00000 -0.00001 0.00002 0.00001 2.08787 A47 2.20632 0.00000 0.00000 0.00000 0.00001 2.20633 A48 2.11553 0.00000 0.00000 0.00001 0.00001 2.11554 A49 2.09623 0.00000 0.00000 0.00001 0.00001 2.09624 A50 2.07142 0.00000 0.00000 -0.00002 -0.00002 2.07140 A51 2.11048 0.00000 0.00000 0.00001 0.00001 2.11049 A52 2.09775 0.00000 -0.00001 0.00001 0.00000 2.09775 A53 2.07482 0.00000 0.00001 -0.00002 -0.00001 2.07481 A54 2.09210 0.00000 0.00001 0.00000 0.00001 2.09211 A55 2.09880 0.00000 0.00001 0.00000 0.00000 2.09880 A56 2.09225 0.00000 -0.00001 0.00000 -0.00001 2.09224 A57 2.09560 0.00000 0.00001 0.00000 0.00001 2.09560 A58 2.09763 0.00000 0.00001 0.00000 0.00001 2.09764 A59 2.08996 -0.00001 -0.00002 0.00000 -0.00002 2.08994 A60 2.09248 0.00000 0.00001 -0.00001 0.00001 2.09249 A61 2.09216 0.00000 -0.00001 0.00001 -0.00001 2.09216 A62 2.09853 0.00000 0.00000 0.00000 0.00000 2.09854 A63 2.10989 0.00000 -0.00001 0.00002 0.00001 2.10991 A64 2.08316 0.00000 0.00000 -0.00001 -0.00001 2.08315 A65 2.09010 0.00000 0.00001 -0.00001 0.00000 2.09010 A66 2.10439 -0.00002 0.00000 -0.00008 -0.00009 2.10430 A67 2.13973 0.00002 0.00000 0.00009 0.00009 2.13981 A68 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 A69 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A70 2.08999 0.00000 -0.00001 0.00002 0.00001 2.09000 A71 2.09898 0.00000 0.00001 -0.00003 -0.00002 2.09897 A72 2.06870 0.00000 0.00001 -0.00002 -0.00001 2.06869 A73 2.07489 0.00000 -0.00001 0.00000 0.00000 2.07488 A74 2.13960 0.00000 0.00000 0.00001 0.00001 2.13962 A75 2.06099 0.00000 0.00000 -0.00002 -0.00002 2.06098 A76 2.10095 0.00000 -0.00001 0.00003 0.00002 2.10097 A77 2.12124 0.00000 0.00000 -0.00001 0.00000 2.12124 A78 2.08061 0.00000 0.00000 0.00002 0.00002 2.08063 A79 2.12089 0.00000 0.00001 -0.00003 -0.00002 2.12087 A80 2.08169 0.00000 -0.00001 0.00001 0.00000 2.08168 A81 2.08098 0.00002 0.00001 0.00005 0.00006 2.08103 A82 2.05025 -0.00001 0.00000 -0.00003 -0.00003 2.05022 A83 2.15196 -0.00001 0.00000 -0.00002 -0.00002 2.15194 A84 3.14093 0.00000 -0.00002 -0.00001 -0.00003 3.14090 A85 3.14276 -0.00001 -0.00011 -0.00013 -0.00025 3.14251 D1 0.00068 0.00001 0.00002 0.00018 0.00019 0.00088 D2 3.11483 0.00000 0.00004 -0.00004 0.00000 3.11483 D3 0.00636 -0.00001 -0.00001 -0.00017 -0.00019 0.00617 D4 -3.11329 0.00000 0.00001 -0.00015 -0.00014 -3.11343 D5 1.25939 -0.00001 -0.00011 -0.00006 -0.00017 1.25922 D6 -0.84274 0.00000 -0.00011 0.00000 -0.00010 -0.84285 D7 -2.94164 0.00000 -0.00009 -0.00002 -0.00011 -2.94176 D8 0.00059 0.00000 0.00001 0.00003 0.00004 0.00063 D9 3.12308 0.00000 -0.00004 -0.00001 -0.00005 3.12303 D10 -0.00149 0.00000 -0.00001 -0.00001 -0.00002 -0.00150 D11 -3.13325 0.00000 -0.00004 0.00007 0.00003 -3.13321 D12 -3.12181 0.00000 0.00005 0.00004 0.00009 -3.12172 D13 0.02962 0.00000 0.00002 0.00012 0.00013 0.02975 D14 -1.54919 0.00000 -0.00015 0.00042 0.00027 -1.54892 D15 2.58974 0.00000 -0.00017 0.00047 0.00030 2.59004 D16 0.55238 0.00000 -0.00018 0.00048 0.00030 0.55268 D17 1.56901 0.00000 -0.00021 0.00037 0.00016 1.56917 D18 -0.57524 0.00000 -0.00024 0.00042 0.00019 -0.57506 D19 -2.61260 0.00000 -0.00024 0.00043 0.00018 -2.61242 D20 0.00048 0.00000 -0.00001 -0.00004 -0.00005 0.00043 D21 3.13440 0.00000 -0.00001 0.00000 -0.00001 3.13439 D22 -0.00134 0.00000 0.00000 0.00004 0.00004 -0.00129 D23 -3.13512 0.00000 0.00001 0.00000 0.00000 -3.13511 D24 0.00164 0.00000 0.00000 -0.00002 -0.00002 0.00162 D25 3.13298 0.00000 0.00004 -0.00010 -0.00006 3.13291 D26 -0.00756 0.00000 -0.00001 -0.00013 -0.00015 -0.00771 D27 -3.12126 0.00000 -0.00004 0.00009 0.00005 -3.12121 D28 0.01277 0.00000 0.00000 0.00000 0.00000 0.01277 D29 -3.14148 0.00000 -0.00001 0.00006 0.00005 -3.14143 D30 0.92964 0.00000 -0.00009 0.00001 -0.00009 0.92955 D31 3.04163 -0.00001 -0.00011 -0.00008 -0.00019 3.04144 D32 -1.12276 0.00001 -0.00008 0.00009 0.00001 -1.12276 D33 3.05714 0.00000 -0.00007 -0.00009 -0.00015 3.05699 D34 -1.11405 -0.00001 -0.00009 -0.00017 -0.00025 -1.11430 D35 1.00474 0.00000 -0.00006 0.00000 -0.00006 1.00468 D36 -1.14025 0.00000 -0.00006 -0.00002 -0.00008 -1.14033 D37 0.97175 -0.00001 -0.00007 -0.00010 -0.00018 0.97157 D38 3.09054 0.00001 -0.00005 0.00006 0.00001 3.09055 D39 -1.05816 0.00001 0.00005 -0.00012 -0.00007 -1.05823 D40 1.07776 0.00000 0.00002 -0.00009 -0.00007 1.07769 D41 3.14123 0.00000 0.00005 -0.00013 -0.00008 3.14115 D42 3.11673 0.00001 0.00006 -0.00007 -0.00001 3.11672 D43 -1.03054 0.00000 0.00003 -0.00004 -0.00002 -1.03055 D44 1.03294 0.00001 0.00006 -0.00008 -0.00002 1.03292 D45 1.00465 -0.00001 0.00002 -0.00022 -0.00020 1.00445 D46 3.14057 -0.00001 -0.00001 -0.00020 -0.00021 3.14036 D47 -1.07914 -0.00001 0.00002 -0.00024 -0.00022 -1.07935 D48 -0.01044 0.00000 -0.00003 -0.00009 -0.00012 -0.01056 D49 -3.13889 0.00000 -0.00005 -0.00005 -0.00010 -3.13899 D50 2.07150 0.00000 -0.00003 -0.00011 -0.00014 2.07136 D51 -1.05695 0.00000 -0.00004 -0.00007 -0.00012 -1.05707 D52 -2.10593 0.00000 0.00000 -0.00001 -0.00001 -2.10595 D53 1.04880 0.00000 -0.00001 0.00002 0.00001 1.04881 D54 1.00955 0.00000 -0.00001 -0.00014 -0.00016 1.00940 D55 3.10416 0.00000 -0.00003 -0.00013 -0.00015 3.10401 D56 -1.08974 0.00000 0.00001 -0.00017 -0.00016 -1.08991 D57 -1.14013 0.00000 0.00000 -0.00017 -0.00017 -1.14029 D58 0.95448 0.00000 -0.00001 -0.00015 -0.00016 0.95432 D59 3.04376 0.00000 0.00002 -0.00019 -0.00017 3.04359 D60 3.08334 0.00000 -0.00002 -0.00017 -0.00019 3.08315 D61 -1.10523 0.00000 -0.00003 -0.00015 -0.00018 -1.10541 D62 0.98405 0.00000 0.00000 -0.00020 -0.00020 0.98385 D63 2.35854 0.00000 0.00000 0.00046 0.00046 2.35900 D64 -0.81341 0.00000 0.00002 0.00022 0.00024 -0.81317 D65 -1.76627 0.00000 -0.00002 0.00050 0.00047 -1.76579 D66 1.34496 0.00000 0.00000 0.00026 0.00026 1.34522 D67 0.29946 0.00000 -0.00002 0.00052 0.00050 0.29996 D68 -2.87250 0.00000 0.00001 0.00028 0.00029 -2.87221 D69 -0.01198 0.00001 0.00001 0.00014 0.00015 -0.01183 D70 -3.13990 0.00000 0.00002 0.00007 0.00009 -3.13981 D71 3.10538 0.00000 -0.00001 0.00011 0.00009 3.10547 D72 -0.02254 0.00000 0.00000 0.00005 0.00004 -0.02250 D73 2.88010 0.00000 -0.00006 0.00035 0.00029 2.88039 D74 -0.26370 0.00000 -0.00007 0.00036 0.00029 -0.26341 D75 -0.27586 0.00000 -0.00007 0.00042 0.00035 -0.27552 D76 2.86352 0.00000 -0.00008 0.00043 0.00035 2.86387 D77 3.12954 0.00000 -0.00002 0.00006 0.00004 3.12958 D78 -0.03014 0.00000 -0.00003 0.00009 0.00005 -0.03009 D79 -0.00987 0.00000 -0.00001 0.00004 0.00003 -0.00984 D80 3.11363 0.00000 -0.00002 0.00007 0.00005 3.11368 D81 -3.13258 0.00000 0.00002 -0.00005 -0.00003 -3.13261 D82 0.00068 0.00000 0.00003 -0.00005 -0.00002 0.00065 D83 0.00686 0.00000 0.00001 -0.00004 -0.00003 0.00683 D84 3.14011 0.00000 0.00002 -0.00004 -0.00002 3.14009 D85 0.00608 0.00000 0.00000 -0.00001 -0.00001 0.00607 D86 3.13856 0.00000 0.00000 0.00000 0.00000 3.13856 D87 -3.11765 0.00000 0.00001 -0.00004 -0.00003 -3.11768 D88 0.01482 0.00000 0.00001 -0.00003 -0.00002 0.01481 D89 3.13941 0.00000 0.00002 -0.00004 -0.00001 3.13939 D90 0.00085 0.00000 0.00001 -0.00002 -0.00001 0.00084 D91 0.00689 0.00000 0.00002 -0.00005 -0.00003 0.00687 D92 -3.13166 0.00000 0.00001 -0.00003 -0.00002 -3.13169 D93 3.14082 0.00000 -0.00002 0.00004 0.00002 3.14084 D94 0.00253 0.00000 -0.00002 0.00003 0.00001 0.00254 D95 -0.00381 0.00000 -0.00001 0.00002 0.00001 -0.00380 D96 3.14108 0.00000 -0.00001 0.00001 0.00000 3.14109 D97 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 D98 -3.13333 0.00000 -0.00001 0.00001 0.00000 -3.13334 D99 3.13817 0.00000 0.00000 0.00002 0.00002 3.13819 D100 0.00495 0.00000 -0.00001 0.00002 0.00001 0.00495 D101 -3.12942 0.00000 -0.00001 0.00004 0.00003 -3.12939 D102 0.01150 0.00000 -0.00004 0.00008 0.00004 0.01154 D103 -0.00024 0.00000 0.00000 0.00000 0.00001 -0.00023 D104 3.14069 0.00000 -0.00003 0.00004 0.00002 3.14070 D105 -0.00996 0.00000 0.00000 -0.00003 -0.00003 -0.00999 D106 3.12975 0.00000 0.00000 -0.00001 -0.00002 3.12973 D107 -3.13887 0.00000 -0.00001 0.00000 -0.00001 -3.13888 D108 0.00083 0.00000 -0.00001 0.00002 0.00001 0.00084 D109 3.14131 0.00000 0.00000 -0.00003 -0.00002 3.14129 D110 -0.00051 0.00000 0.00002 -0.00003 -0.00001 -0.00052 D111 0.00040 0.00000 0.00003 -0.00007 -0.00003 0.00036 D112 -3.14142 0.00000 0.00005 -0.00007 -0.00002 -3.14145 D113 -3.14116 0.00000 -0.00001 0.00002 0.00001 -3.14115 D114 0.00006 0.00000 0.00000 0.00002 0.00002 0.00008 D115 0.00066 0.00000 -0.00002 0.00002 0.00000 0.00066 D116 -3.14130 0.00000 -0.00001 0.00002 0.00001 -3.14129 D117 -0.00007 0.00000 0.00001 0.00000 0.00002 -0.00006 D118 -3.14094 0.00000 0.00002 -0.00001 0.00001 -3.14093 D119 -3.14129 0.00000 0.00000 0.00001 0.00001 -3.14128 D120 0.00103 0.00000 0.00000 0.00000 0.00000 0.00103 D121 3.13905 0.00000 0.00000 -0.00001 0.00000 3.13904 D122 -0.00069 0.00000 0.00001 -0.00003 -0.00002 -0.00071 D123 -0.00325 0.00000 0.00000 0.00000 0.00000 -0.00325 D124 3.14020 0.00000 0.00000 -0.00002 -0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000025 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002377 0.000006 NO RMS Displacement 0.000465 0.000004 NO Predicted change in Energy=-2.924774D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978109 7.974683 6.703287 2 9 0 -2.001323 10.819988 2.785058 3 9 0 2.379703 9.353355 -0.090962 4 8 0 1.104190 8.429688 4.460103 5 7 0 1.121916 11.238737 5.082622 6 7 0 2.150945 10.963439 5.930914 7 7 0 2.682128 12.705119 4.574224 8 7 0 -0.489132 7.369533 6.503129 9 7 0 3.758184 4.172406 12.012656 10 6 0 3.055014 11.867697 5.583867 11 6 0 1.461882 12.276176 4.286258 12 6 0 -0.098238 10.448816 5.106142 13 6 0 -0.043986 9.199797 4.167995 14 6 0 -1.346325 8.335894 4.376153 15 6 0 -1.367516 7.103114 3.448442 16 6 0 -1.469834 7.886786 5.813409 17 6 0 -2.190564 7.266946 8.067697 18 6 0 -0.869345 7.017457 7.788935 19 6 0 2.976078 4.656697 11.299269 20 6 0 0.119614 6.418387 8.702832 21 6 0 -0.123007 6.334406 10.085846 22 6 0 0.806358 5.756277 10.939121 23 6 0 2.012806 5.251744 10.422237 24 6 0 2.270378 5.337185 9.043657 25 6 0 1.331460 5.914692 8.198534 26 6 0 0.074390 9.649404 2.708281 27 6 0 1.188544 9.290545 1.941143 28 6 0 1.290510 9.717000 0.622961 29 6 0 0.319116 10.499895 0.012702 30 6 0 -0.796943 10.865737 0.764455 31 6 0 -0.896093 10.438939 2.081488 32 1 0 4.013631 11.929450 6.080755 33 1 0 0.800036 12.681353 3.534366 34 1 0 0.939965 7.994698 5.320354 35 1 0 -2.206486 8.967190 4.140915 36 1 0 -2.741196 7.060194 8.973210 37 1 0 -1.038182 6.738544 10.504570 38 1 0 0.609386 5.699777 12.003880 39 1 0 3.200317 4.949179 8.642892 40 1 0 1.529006 5.972484 7.134941 41 1 0 1.968030 8.681588 2.378925 42 1 0 0.435193 10.812315 -1.018547 43 1 0 -1.588702 11.474971 0.343679 44 1 0 -0.933895 11.092865 4.830159 45 1 0 -0.234579 10.124408 6.137966 46 1 0 -0.485355 6.482823 3.620837 47 1 0 -2.260075 6.501459 3.638652 48 1 0 -1.379257 7.409174 2.399950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939878 0.000000 3 F 8.761775 5.442048 0.000000 4 O 4.680178 4.261869 4.815837 0.000000 5 N 5.485509 3.899843 5.648244 2.877256 0.000000 6 N 5.986353 5.211365 6.237603 3.111089 1.361723 7 N 7.677774 5.356262 5.752368 4.558752 2.200683 8 N 2.569295 5.293054 7.459745 2.799385 4.425388 9 N 9.382129 12.747974 13.237824 9.066927 10.242476 10 C 7.266859 5.873464 6.243528 4.109558 2.093730 11 C 6.637649 4.045722 5.342782 3.866993 1.351315 12 C 4.118964 3.024390 5.860897 2.437228 1.453721 13 C 4.066656 2.892871 4.902709 1.413048 2.520545 14 C 2.865091 3.021809 5.905389 2.453747 3.875282 15 C 3.734656 3.828439 5.624288 2.982045 5.096195 16 C 1.753425 4.249361 7.199400 2.958341 4.299628 17 C 1.727059 6.369160 9.581448 5.022161 5.971459 18 C 2.557694 6.385875 8.837731 4.119509 5.395226 19 C 8.220974 11.629809 12.334975 8.032036 9.241638 20 C 4.002015 7.674146 9.542161 4.797443 6.111162 21 C 4.720575 8.772117 10.906192 6.127414 7.115796 22 C 6.098016 10.000650 11.707993 7.015233 8.028420 23 C 6.793690 10.268646 11.290934 6.817034 8.071510 24 C 6.323002 9.353002 9.979120 5.650888 7.199798 25 C 5.005168 8.029639 9.035428 4.511398 6.172380 26 C 5.299294 2.384271 3.638389 2.370038 3.043154 27 C 6.463010 3.636845 2.356322 2.663335 3.697132 28 C 7.630670 4.089915 1.352134 4.051611 4.715154 29 C 7.874790 3.629443 2.360364 4.968046 5.185987 30 C 6.955962 2.352756 3.620789 4.817309 4.740012 31 C 5.636343 1.364456 4.077852 3.700816 3.703896 32 H 8.056808 6.947820 6.884481 4.831117 3.136139 33 H 6.816831 3.445832 5.168551 4.361899 2.140525 34 H 4.155022 4.802204 5.762042 0.977863 3.257823 35 H 2.854159 2.305060 6.252282 3.369179 4.138236 36 H 2.458653 7.278510 10.660272 6.085281 6.893514 37 H 4.443097 8.785027 11.436104 6.632142 7.369890 38 H 6.792761 10.863657 12.758051 8.037774 8.879560 39 H 7.147635 9.789672 9.815822 5.831244 7.520227 40 H 4.950678 7.408307 8.022945 3.656922 5.666671 41 H 6.607883 4.526971 2.592506 2.267372 3.816399 42 H 8.906711 4.517087 2.601941 6.011662 6.154485 43 H 7.391013 2.561169 4.520885 5.785358 5.464507 44 H 4.172587 2.322995 6.182496 3.373907 2.076386 45 H 3.530986 3.853208 6.799157 2.734886 2.048307 46 H 4.235677 4.669870 5.497814 2.649775 5.228658 47 H 3.475334 4.409679 6.600823 3.963727 5.997059 48 H 4.625456 3.488399 4.910627 3.384257 5.302655 6 7 8 9 10 6 N 0.000000 7 N 2.270729 0.000000 8 N 4.495953 6.499695 0.000000 9 N 9.256831 11.370812 7.656121 0.000000 10 C 1.324940 1.363708 5.799956 10.051929 0.000000 11 C 2.214267 1.325111 5.726789 11.429843 2.094926 12 C 2.450288 3.619983 3.403873 10.097784 3.490623 13 C 3.322053 4.459148 3.000145 10.063292 4.327376 14 C 4.642432 5.946242 2.488506 10.084980 5.770961 15 C 5.783109 7.003533 3.189617 10.402288 6.842519 16 C 4.752857 6.480024 1.305772 8.919610 6.031136 17 C 6.089220 8.094517 2.313713 7.779876 7.406242 18 C 5.305202 7.436184 1.386295 6.881000 6.617232 19 C 8.323165 10.492366 6.509232 1.164109 9.201662 20 C 5.698011 7.945746 2.472638 5.407269 6.931053 21 C 6.622860 8.878781 3.747185 4.842569 7.809287 22 C 7.348782 9.608165 4.894784 3.517727 8.431172 23 C 7.267361 9.497371 5.109220 2.596294 8.262377 24 C 6.431032 8.627389 4.266101 3.519265 7.431918 25 C 5.594953 7.814719 2.881929 4.844799 6.726470 26 C 4.052670 4.429383 4.462762 11.407859 4.698291 27 C 4.432050 4.563247 5.226529 11.585930 4.836823 28 C 5.519812 5.145672 6.576785 12.905699 5.687667 29 C 6.212544 5.590556 7.251074 13.995113 6.355619 30 C 5.949108 5.477372 6.726854 13.859000 6.250458 31 C 4.937370 4.914567 5.397942 12.631699 5.469850 32 H 2.103622 2.155041 6.422313 9.768542 1.081507 33 H 3.243398 2.150381 6.220204 12.370700 3.153953 34 H 3.263844 5.077392 1.957577 8.206045 4.420746 35 H 5.116279 6.169150 3.328944 10.978686 6.178870 36 H 6.958731 8.979349 3.356901 7.734305 8.258075 37 H 6.995613 9.198355 4.087925 5.644866 8.202182 38 H 8.183121 10.419735 5.852614 3.499696 9.232601 39 H 6.680369 8.773664 4.903950 3.502842 7.566019 40 H 5.171666 7.294885 2.534525 5.656997 6.283954 41 H 4.225746 4.638758 4.976765 10.786387 4.648062 42 H 7.159724 6.317477 8.323625 14.998096 7.181167 43 H 6.742686 6.136021 7.483482 14.767588 7.012695 44 H 3.277904 3.967428 4.106074 11.022551 4.132776 45 H 2.537237 4.196730 2.790604 9.267171 3.763975 46 H 5.688802 7.046905 3.015606 9.683402 6.736808 47 H 6.679883 7.986618 3.477790 10.572033 7.799394 48 H 6.128853 7.019213 4.198807 11.369876 7.048299 11 12 13 14 15 11 C 0.000000 12 C 2.538785 0.000000 13 C 3.427204 1.563046 0.000000 14 C 4.839414 2.560282 1.576625 0.000000 15 C 5.955501 3.943699 2.581777 1.542999 0.000000 16 C 5.494897 2.990903 2.542525 1.510847 2.493528 17 C 7.261682 4.824203 4.852977 3.934830 4.694866 18 C 6.734797 4.423371 4.307555 3.689562 4.369827 19 C 10.465733 9.019694 8.978619 8.952608 9.299852 20 C 7.457982 5.406292 5.322382 4.954388 5.503546 21 C 8.452913 6.459601 6.575536 6.172768 6.796680 22 C 9.338061 7.540680 7.643890 7.372993 7.915173 23 C 9.343255 7.728321 7.676787 7.573037 7.967934 24 C 8.451989 6.873365 6.636877 6.622568 6.903566 25 C 7.469363 5.671438 5.378569 5.257694 5.591081 26 C 3.363788 2.533495 1.531968 2.554513 3.018365 27 C 3.806346 3.607578 2.546809 3.642279 3.686496 28 C 4.471967 4.750062 3.823041 4.790282 4.677696 29 C 4.767008 5.110766 4.369045 5.147455 5.117339 30 C 4.415283 4.417268 3.863468 4.443679 4.656895 31 C 3.714363 3.128131 2.571978 3.144994 3.635730 32 H 3.138768 4.477680 5.251086 6.674462 7.692811 33 H 1.080532 2.874300 3.638007 4.919196 5.985184 34 H 4.435403 2.673284 1.936066 2.497009 3.102168 35 H 4.942412 2.751652 2.175143 1.092588 2.158280 36 H 8.175565 5.781194 5.911255 4.970515 5.693145 37 H 8.693854 6.617601 6.870107 6.340661 7.073211 38 H 10.175336 8.404338 8.606865 8.303984 8.892301 39 H 8.699845 7.323597 6.972658 7.095552 7.244780 40 H 6.917806 5.177017 4.657534 4.632942 4.822701 41 H 4.100630 3.851010 2.741810 3.885019 3.842046 42 H 5.598029 6.158611 5.452526 6.197520 6.079632 43 H 5.048952 5.094657 4.710409 5.115994 5.366713 44 H 2.726866 1.090545 2.194107 2.824378 4.244442 45 H 3.307100 1.090179 2.184494 2.745678 4.200631 46 H 6.147963 4.252658 2.806446 2.178450 1.092103 47 H 6.900704 4.733782 3.531612 2.178072 1.093083 48 H 5.942889 4.266604 2.848730 2.182951 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.446521 0.000000 18 C 2.240317 1.373161 0.000000 19 C 7.764938 6.629528 5.716897 0.000000 20 C 3.609890 2.541726 1.473816 4.243161 0.000000 21 C 4.741049 3.036009 2.509857 3.727120 1.406644 22 C 5.999420 4.416869 3.784472 2.458957 2.431254 23 C 6.349293 5.222376 4.284719 1.432186 2.810976 24 C 5.560949 4.957467 3.775646 2.459442 2.431244 25 C 4.174353 3.774964 2.495476 3.728522 1.405914 26 C 3.890151 6.287246 5.799209 10.351425 6.810004 27 C 4.902240 7.283405 6.602916 10.594449 7.423768 28 C 6.157104 8.575822 7.956361 11.934460 8.805461 29 C 6.608849 9.035120 8.602884 12.984182 9.602961 30 C 5.900752 8.260195 8.009857 12.797272 9.145317 31 C 4.557400 6.897238 6.654487 11.549697 7.812726 32 H 6.817844 8.011174 7.133653 9.011234 7.239507 33 H 5.773580 7.668806 7.277906 11.376466 8.148666 34 H 2.462089 4.228206 3.212864 7.143909 3.820849 35 H 2.123009 4.279100 4.347120 9.832667 5.719985 36 H 3.504848 1.079767 2.215437 6.623787 2.944360 37 H 4.848894 2.746915 2.735137 4.591287 2.165469 38 H 6.886806 5.078314 4.657112 2.680620 3.413678 39 H 6.200469 5.896142 4.644261 2.681821 3.413633 40 H 3.795266 4.047328 2.696621 4.600754 2.154877 41 H 4.924054 7.187297 6.331527 9.838112 6.966385 42 H 7.672253 10.100696 9.678559 14.002725 10.672928 43 H 6.542717 8.816471 8.707395 13.687622 9.917803 44 H 3.396021 5.167062 5.036613 9.927816 6.161025 45 H 2.576460 3.964193 3.575160 8.175770 4.520905 46 H 2.783466 4.826712 4.219753 8.618269 5.118282 47 H 2.696883 4.495247 4.407406 9.460734 5.596047 48 H 3.447901 5.727286 5.427210 10.283139 6.553976 21 22 23 24 25 21 C 0.000000 22 C 1.387814 0.000000 23 C 2.418059 1.406144 0.000000 24 C 2.794441 2.431415 1.405036 0.000000 25 C 2.419417 2.794932 2.418386 1.388998 0.000000 26 C 8.090529 9.134492 9.088564 7.972114 6.758046 27 C 8.763282 9.674747 9.429755 8.200313 7.111382 28 C 10.148210 11.060962 10.792870 9.542067 8.476351 29 C 10.909400 11.921659 11.780072 10.583910 9.436989 30 C 10.386313 11.497869 11.518870 10.417223 9.181964 31 C 9.028544 10.162840 10.243866 9.193815 7.927739 32 H 8.028514 8.485186 8.212401 7.434761 6.917827 33 H 9.168296 10.138398 10.203562 9.297904 8.235568 34 H 5.157170 6.049705 5.891010 4.763966 3.572620 35 H 6.827492 8.099555 8.429827 7.566778 6.188625 36 H 2.935922 4.260298 5.288733 5.299962 4.301025 37 H 1.084529 2.134481 3.394979 3.878743 3.407600 38 H 2.148955 1.084298 2.161462 3.413691 3.879206 39 H 3.878847 3.413959 2.160509 1.084411 2.149953 40 H 3.401173 3.878241 3.399977 2.143930 1.083326 41 H 8.323361 9.120520 8.744182 7.462916 6.475244 42 H 11.986276 12.987960 12.817970 11.601419 10.475905 43 H 11.112313 12.276121 12.380499 11.324952 10.056977 44 H 7.136016 8.296208 8.606573 7.819770 6.579609 45 H 5.473785 6.573827 6.866482 6.134766 4.941672 46 H 6.476857 7.466838 7.349518 6.189793 4.957711 47 H 6.794210 7.953311 8.113959 7.148051 5.834033 48 H 7.861698 8.968078 8.973165 7.858233 6.573054 26 27 28 29 30 26 C 0.000000 27 C 1.399507 0.000000 28 C 2.414969 1.389195 0.000000 29 C 2.837141 2.436661 1.388865 0.000000 30 C 2.452987 2.794277 2.386855 1.394475 0.000000 31 C 1.399311 2.384160 2.725753 2.400068 1.388007 32 H 5.664787 5.664038 6.488285 7.246678 7.248183 33 H 3.225165 3.766547 4.183806 4.170391 3.676848 34 H 3.210950 3.627682 5.015446 5.901917 5.658262 35 H 2.778534 4.058298 5.016692 5.076415 4.122108 36 H 7.340360 8.358666 9.645721 10.074114 9.254510 37 H 8.396014 9.208871 10.580180 11.228059 10.581198 38 H 10.114047 10.699894 12.088314 12.919510 12.449481 39 H 8.190430 8.234569 9.523590 10.657952 10.632662 40 H 5.935569 6.172600 7.515595 8.525701 8.362838 41 H 2.151980 1.081702 2.148143 3.409423 3.875835 42 H 3.920687 3.412197 2.150774 1.083769 2.167973 43 H 3.419051 3.877719 3.385014 2.167969 1.084021 44 H 2.757279 4.012421 4.953937 5.012937 4.074346 45 H 3.476181 4.509316 5.736476 6.161690 5.453480 46 H 3.342651 3.675135 4.754036 5.459183 5.240796 47 H 4.028012 4.749054 5.660455 5.982243 5.426664 48 H 2.688269 3.216156 3.951127 4.258636 3.868043 31 32 33 34 35 31 C 0.000000 32 H 6.505471 0.000000 33 H 3.164827 4.168531 0.000000 34 H 4.453726 5.050535 5.017376 0.000000 35 H 2.850335 7.157361 4.816854 3.498138 0.000000 36 H 7.894058 8.814966 8.585965 5.269498 5.222416 37 H 9.201164 8.487429 9.342365 5.689208 6.843092 38 H 11.098648 9.245600 10.977770 7.074282 8.968352 39 H 9.485255 7.479986 9.573134 5.042186 8.102205 40 H 7.167127 6.539886 7.648822 2.780117 5.646801 41 H 3.373419 5.332601 4.324046 3.190727 4.540128 42 H 3.394400 8.028281 4.935122 6.955244 6.083009 43 H 2.138469 8.031608 4.164361 6.578278 4.592344 44 H 2.825640 5.171255 2.684938 3.653804 2.571583 45 H 4.122080 4.616139 3.793038 2.565873 3.035751 46 H 4.264874 7.480496 6.330994 2.684337 3.066733 47 H 4.448477 8.647910 6.896829 3.911284 2.516937 48 H 3.084532 7.941314 5.816536 3.774969 2.478444 36 37 38 39 40 36 H 0.000000 37 H 2.312742 0.000000 38 H 4.718272 2.457935 0.000000 39 H 6.314037 4.963119 4.309590 0.000000 40 H 4.774617 4.304847 4.962524 2.472721 0.000000 41 H 8.263796 8.879124 10.167442 7.395045 5.491054 42 H 11.135667 12.310510 13.991140 11.634675 9.544619 43 H 9.761522 11.224104 13.196391 11.592997 9.280017 44 H 6.057529 7.153316 9.106558 8.329077 6.131575 45 H 4.869409 5.583644 7.395849 6.697474 4.619812 46 H 5.836958 6.910629 8.490408 6.415394 4.082527 47 H 5.385274 6.977827 8.879952 7.567554 5.182759 48 H 6.721936 8.139469 9.955512 8.123940 5.739531 41 42 43 44 45 41 H 0.000000 42 H 4.293297 0.000000 43 H 4.959391 2.528028 0.000000 44 H 4.499331 6.013358 4.550085 0.000000 45 H 4.589510 7.220629 6.101756 1.771246 0.000000 46 H 3.520798 6.412160 6.072782 4.787081 4.433956 47 H 4.921052 6.894741 6.003616 4.925389 4.845097 48 H 3.581035 5.153612 4.561011 4.435521 4.759785 46 47 48 46 H 0.000000 47 H 1.774907 0.000000 48 H 1.774191 1.770359 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): 0.2271305 0.0712731 0.0647963 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 3103.2041515307 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.000474 -0.000207 0.000177 Rot= 1.000000 0.000006 0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3455 1036. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3686 3685. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041734 A.U. after 6 cycles NFock= 6 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000003123 0.000005886 0.000002411 2 9 0.000002559 -0.000000453 0.000007766 3 9 -0.000004717 0.000001044 0.000000541 4 8 -0.000001331 -0.000002415 -0.000009082 5 7 -0.000000690 -0.000008496 0.000004167 6 7 0.000003810 -0.000001628 0.000003074 7 7 -0.000006468 -0.000003436 0.000002868 8 7 -0.000013054 0.000007549 -0.000007158 9 7 -0.000010507 0.000002230 -0.000008879 10 6 -0.000004323 -0.000001534 -0.000010059 11 6 0.000007559 0.000002623 0.000006632 12 6 0.000007673 -0.000000643 -0.000005731 13 6 0.000001780 -0.000002805 0.000002508 14 6 0.000012200 0.000009634 0.000004543 15 6 -0.000006660 0.000004243 0.000001981 16 6 0.000014394 -0.000013133 0.000002172 17 6 -0.000001139 -0.000000767 -0.000001201 18 6 0.000001290 -0.000000673 0.000004319 19 6 0.000013715 -0.000008650 0.000008641 20 6 0.000000754 0.000001014 -0.000000752 21 6 0.000005964 -0.000006170 -0.000000329 22 6 -0.000004130 0.000003350 -0.000012159 23 6 0.000000219 -0.000002121 -0.000001634 24 6 -0.000011161 0.000003555 0.000000457 25 6 0.000001362 -0.000001118 0.000002207 26 6 -0.000002611 0.000005530 -0.000001069 27 6 0.000004194 -0.000002985 -0.000002850 28 6 -0.000002331 -0.000000115 -0.000000536 29 6 0.000003566 0.000001930 -0.000001444 30 6 0.000003695 -0.000001969 0.000003145 31 6 -0.000000321 -0.000000439 -0.000001341 32 1 0.000002885 -0.000000685 0.000000063 33 1 0.000002480 0.000002601 -0.000004403 34 1 0.000001800 -0.000003721 0.000016369 35 1 -0.000005301 0.000006323 -0.000002719 36 1 -0.000000387 0.000000488 0.000003267 37 1 -0.000002875 0.000000890 0.000002684 38 1 -0.000000057 -0.000001627 0.000003705 39 1 0.000002922 -0.000003427 -0.000002259 40 1 0.000000770 -0.000000405 -0.000002516 41 1 -0.000002308 0.000003221 -0.000000596 42 1 -0.000000415 0.000001251 -0.000000538 43 1 -0.000003166 0.000003102 0.000000607 44 1 -0.000005599 0.000004966 -0.000005226 45 1 -0.000001209 -0.000000985 0.000002604 46 1 0.000001959 0.000000714 0.000002117 47 1 -0.000003712 -0.000002720 0.000000207 48 1 0.000000046 0.000000972 -0.000006574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016369 RMS 0.000004938 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 0.000021656 RMS 0.000003681 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= -2.47D-08 DEPred=-2.92D-08 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.67D-03 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00226 0.00230 0.00364 0.00455 0.00783 Eigenvalues --- 0.00903 0.01062 0.01218 0.01511 0.01561 Eigenvalues --- 0.01738 0.01812 0.01904 0.02011 0.02022 Eigenvalues --- 0.02084 0.02092 0.02116 0.02128 0.02129 Eigenvalues --- 0.02129 0.02157 0.02161 0.02165 0.02167 Eigenvalues --- 0.02188 0.02195 0.02213 0.02224 0.02230 Eigenvalues --- 0.02289 0.02401 0.02441 0.02510 0.02952 Eigenvalues --- 0.04269 0.04354 0.04582 0.05070 0.05370 Eigenvalues --- 0.05524 0.05578 0.05911 0.06523 0.06630 Eigenvalues --- 0.07270 0.08239 0.08281 0.09728 0.12718 Eigenvalues --- 0.15621 0.15838 0.15984 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16017 0.16040 0.16198 0.17031 0.17794 Eigenvalues --- 0.18311 0.19065 0.20356 0.21844 0.22082 Eigenvalues --- 0.22163 0.22811 0.23027 0.23189 0.23630 Eigenvalues --- 0.23951 0.24189 0.24378 0.24730 0.24965 Eigenvalues --- 0.25004 0.25020 0.25083 0.25249 0.25781 Eigenvalues --- 0.26581 0.28175 0.28644 0.28947 0.29919 Eigenvalues --- 0.30659 0.32086 0.33223 0.34335 0.34470 Eigenvalues --- 0.34489 0.34767 0.34846 0.35104 0.35236 Eigenvalues --- 0.35339 0.35386 0.35422 0.35467 0.35530 Eigenvalues --- 0.35534 0.35719 0.35820 0.35932 0.35997 Eigenvalues --- 0.38117 0.38188 0.40633 0.41162 0.41863 Eigenvalues --- 0.42425 0.42705 0.44789 0.45014 0.45706 Eigenvalues --- 0.45873 0.46079 0.46256 0.46412 0.47160 Eigenvalues --- 0.47442 0.47978 0.48656 0.49869 0.50887 Eigenvalues --- 0.51358 0.52157 0.52937 0.54297 0.58480 Eigenvalues --- 0.62245 0.64119 1.25921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.21270550D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87738 0.16325 -0.02273 -0.02430 0.00640 Iteration 1 RMS(Cart)= 0.00029522 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31349 0.00001 0.00000 0.00003 0.00003 3.31352 R2 3.26367 0.00000 0.00000 -0.00001 -0.00001 3.26366 R3 2.57845 0.00000 0.00000 0.00000 0.00000 2.57845 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R5 2.67027 0.00001 0.00001 -0.00001 0.00000 2.67027 R6 1.84789 0.00002 0.00000 0.00001 0.00001 1.84790 R7 2.57328 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55361 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74714 -0.00001 0.00000 -0.00001 -0.00001 2.74713 R10 2.50377 0.00000 0.00000 -0.00001 -0.00001 2.50377 R11 2.57703 -0.00001 0.00000 0.00000 0.00000 2.57704 R12 2.50410 -0.00001 0.00000 -0.00002 -0.00002 2.50408 R13 2.46755 -0.00002 0.00000 -0.00002 -0.00002 2.46753 R14 2.61972 0.00000 0.00000 0.00001 0.00000 2.61972 R15 2.19985 -0.00001 0.00000 -0.00001 -0.00001 2.19984 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04375 R17 2.04191 0.00000 0.00000 0.00001 0.00001 2.04192 R18 2.95373 -0.00001 0.00000 -0.00002 -0.00002 2.95371 R19 2.06083 0.00001 0.00000 0.00002 0.00002 2.06085 R20 2.06014 0.00000 0.00000 0.00001 0.00001 2.06015 R21 2.97939 -0.00001 0.00001 -0.00002 -0.00002 2.97937 R22 2.89500 0.00000 0.00000 -0.00001 -0.00001 2.89499 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85509 0.00000 0.00000 0.00001 0.00001 2.85509 R25 2.06469 0.00001 0.00000 0.00002 0.00001 2.06471 R26 2.06378 0.00000 0.00000 0.00001 0.00001 2.06378 R27 2.06563 0.00000 0.00000 0.00001 0.00001 2.06564 R28 2.06417 0.00001 0.00000 0.00002 0.00001 2.06419 R29 2.59490 0.00000 0.00000 0.00000 0.00000 2.59490 R30 2.04046 0.00000 0.00000 0.00001 0.00001 2.04047 R31 2.78511 0.00000 0.00000 -0.00001 0.00000 2.78510 R32 2.70644 0.00000 0.00000 0.00001 0.00001 2.70645 R33 2.65817 0.00000 0.00000 0.00000 0.00000 2.65817 R34 2.65679 0.00000 0.00000 -0.00001 0.00000 2.65679 R35 2.62259 -0.00001 0.00000 0.00000 0.00000 2.62258 R36 2.04946 0.00000 0.00000 0.00001 0.00001 2.04947 R37 2.65723 0.00000 0.00000 -0.00001 0.00000 2.65722 R38 2.04903 0.00000 0.00000 0.00001 0.00001 2.04903 R39 2.65513 0.00000 0.00000 -0.00001 0.00000 2.65513 R40 2.62483 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04924 0.00000 0.00000 0.00001 0.00001 2.04925 R42 2.04719 0.00000 0.00000 0.00001 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00001 0.00001 2.64469 R44 2.64431 -0.00001 0.00000 -0.00001 -0.00001 2.64430 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62458 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62296 R51 2.04850 0.00000 0.00000 0.00001 0.00001 2.04851 A1 1.55895 0.00000 0.00000 0.00001 0.00000 1.55895 A2 1.86276 0.00000 0.00002 -0.00002 -0.00001 1.86275 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11103 0.00001 0.00000 0.00001 0.00001 2.11104 A5 2.26251 -0.00001 0.00000 -0.00002 -0.00002 2.26250 A6 1.78696 -0.00001 0.00000 -0.00002 -0.00002 1.78694 A7 1.78637 0.00000 0.00000 -0.00001 -0.00001 1.78636 A8 1.96550 0.00000 0.00000 0.00001 0.00001 1.96552 A9 2.01136 0.00000 0.00000 0.00002 0.00002 2.01138 A10 2.12168 0.00000 0.00000 0.00000 0.00000 2.12168 A11 2.15012 0.00000 0.00000 -0.00002 -0.00002 2.15010 A12 1.93063 0.00000 0.00000 0.00001 0.00001 1.93064 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20667 0.00000 0.00000 -0.00001 -0.00001 2.20667 A15 1.97726 0.00000 0.00000 0.00003 0.00002 1.97729 A16 1.89458 0.00000 0.00000 -0.00003 -0.00003 1.89455 A17 1.85665 0.00000 0.00000 0.00002 0.00002 1.85667 A18 1.92477 0.00000 0.00000 -0.00004 -0.00004 1.92473 A19 1.91201 0.00000 0.00000 0.00001 0.00001 1.91202 A20 1.89592 0.00000 0.00000 0.00001 0.00001 1.89594 A21 1.91732 0.00000 0.00000 0.00005 0.00005 1.91737 A22 1.92332 0.00000 0.00001 -0.00002 0.00000 1.92332 A23 1.86935 0.00001 0.00001 0.00002 0.00003 1.86938 A24 1.90704 0.00000 0.00000 -0.00004 -0.00004 1.90700 A25 1.91777 0.00000 -0.00001 -0.00001 -0.00003 1.91775 A26 1.92884 0.00000 -0.00001 0.00000 -0.00001 1.92883 A27 1.94953 0.00000 0.00000 -0.00001 -0.00001 1.94952 A28 1.93478 0.00000 0.00000 0.00001 0.00002 1.93480 A29 1.88103 0.00000 0.00000 -0.00002 -0.00002 1.88101 A30 1.91064 0.00000 0.00000 0.00000 0.00001 1.91064 A31 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A32 1.88832 0.00000 -0.00001 0.00001 0.00001 1.88832 A33 1.92600 -0.00001 0.00000 -0.00003 -0.00002 1.92598 A34 1.92447 0.00000 0.00000 0.00002 0.00002 1.92449 A35 1.93200 0.00000 0.00000 0.00001 0.00001 1.93201 A36 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A37 1.89584 0.00000 0.00000 0.00000 0.00000 1.89584 A38 1.88860 0.00000 0.00000 0.00000 0.00000 1.88860 A39 1.97995 0.00000 0.00000 -0.00001 -0.00001 1.97994 A40 2.13910 0.00000 0.00001 -0.00005 -0.00004 2.13906 A41 2.16378 0.00000 -0.00001 0.00006 0.00005 2.16383 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10418 0.00000 0.00000 0.00000 0.00000 2.10418 A44 2.24736 0.00000 0.00000 0.00000 0.00000 2.24737 A45 1.98891 0.00000 0.00000 0.00000 0.00000 1.98891 A46 2.08787 0.00000 0.00000 -0.00001 -0.00001 2.08786 A47 2.20633 0.00000 0.00000 0.00001 0.00001 2.20634 A48 2.11554 0.00000 0.00000 0.00001 0.00001 2.11555 A49 2.09624 0.00000 0.00000 0.00000 0.00000 2.09624 A50 2.07140 0.00000 0.00000 -0.00001 -0.00001 2.07139 A51 2.11049 0.00000 0.00000 0.00000 0.00000 2.11049 A52 2.09775 0.00000 0.00000 0.00001 0.00001 2.09776 A53 2.07481 0.00000 0.00000 -0.00001 -0.00001 2.07480 A54 2.09211 0.00000 0.00000 0.00001 0.00001 2.09212 A55 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A56 2.09224 0.00000 0.00000 -0.00001 -0.00001 2.09223 A57 2.09560 0.00000 0.00000 0.00001 0.00000 2.09561 A58 2.09764 0.00000 0.00000 0.00001 0.00001 2.09765 A59 2.08994 0.00000 0.00000 -0.00002 -0.00001 2.08992 A60 2.09249 0.00000 0.00000 0.00001 0.00001 2.09250 A61 2.09216 0.00000 0.00000 -0.00001 -0.00001 2.09215 A62 2.09854 0.00000 0.00000 0.00000 0.00000 2.09853 A63 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A64 2.08315 0.00000 0.00000 0.00000 0.00000 2.08315 A65 2.09010 0.00000 0.00000 0.00000 0.00000 2.09009 A66 2.10430 0.00002 0.00001 0.00002 0.00003 2.10434 A67 2.13981 -0.00002 -0.00001 -0.00002 -0.00003 2.13978 A68 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 A69 2.09422 0.00000 0.00000 -0.00001 -0.00001 2.09421 A70 2.09000 0.00000 0.00000 0.00001 0.00001 2.09001 A71 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A72 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A73 2.07488 0.00000 0.00000 -0.00001 -0.00001 2.07487 A74 2.13962 0.00000 0.00000 0.00001 0.00001 2.13962 A75 2.06098 0.00000 0.00000 -0.00001 -0.00001 2.06097 A76 2.10097 0.00000 0.00000 0.00001 0.00000 2.10098 A77 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 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D104 3.14070 0.00000 0.00000 -0.00001 -0.00001 3.14069 D105 -0.00999 0.00000 0.00000 0.00005 0.00004 -0.00995 D106 3.12973 0.00000 0.00000 0.00000 0.00000 3.12973 D107 -3.13888 0.00000 0.00000 0.00003 0.00003 -3.13884 D108 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00084 D109 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D110 -0.00052 0.00000 0.00000 0.00002 0.00002 -0.00050 D111 0.00036 0.00000 0.00000 0.00001 0.00001 0.00037 D112 -3.14145 0.00000 0.00000 0.00003 0.00002 -3.14142 D113 -3.14115 0.00000 0.00000 -0.00001 -0.00001 -3.14116 D114 0.00008 0.00000 0.00000 0.00001 0.00001 0.00009 D115 0.00066 0.00000 0.00000 -0.00003 -0.00002 0.00064 D116 -3.14129 0.00000 0.00000 -0.00001 -0.00001 -3.14130 D117 -0.00006 0.00000 0.00000 0.00002 0.00001 -0.00004 D118 -3.14093 0.00000 0.00000 0.00001 0.00001 -3.14093 D119 -3.14128 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00103 0.00000 0.00000 -0.00001 -0.00001 0.00102 D121 3.13904 0.00000 0.00000 -0.00004 -0.00004 3.13900 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00325 0.00000 0.00000 -0.00004 -0.00003 -0.00328 D124 3.14018 0.00000 0.00000 0.00001 0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.001517 0.000006 NO RMS Displacement 0.000295 0.000004 NO Predicted change in Energy=-9.428425D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.974755 6.703277 2 9 0 -2.001191 10.820012 2.785264 3 9 0 2.379502 9.353273 -0.091197 4 8 0 1.104269 8.429545 4.460043 5 7 0 1.122048 11.238710 5.082510 6 7 0 2.151255 10.963254 5.930537 7 7 0 2.682075 12.705305 4.574160 8 7 0 -0.489089 7.369577 6.503210 9 7 0 3.758049 4.172347 12.012809 10 6 0 3.055209 11.867627 5.583501 11 6 0 1.461804 12.276363 4.286332 12 6 0 -0.098082 10.448762 5.106084 13 6 0 -0.043865 9.199729 4.167968 14 6 0 -1.346245 8.335913 4.376176 15 6 0 -1.367544 7.103146 3.448453 16 6 0 -1.469751 7.886805 5.813436 17 6 0 -2.190597 7.266949 8.067695 18 6 0 -0.869357 7.017485 7.788998 19 6 0 2.975983 4.656675 11.299407 20 6 0 0.119571 6.418403 8.702917 21 6 0 -0.123285 6.333970 10.085861 22 6 0 0.806064 5.755838 10.939146 23 6 0 2.012732 5.251739 10.422357 24 6 0 2.270530 5.337624 9.043849 25 6 0 1.331629 5.915136 8.198711 26 6 0 0.074449 9.649343 2.708256 27 6 0 1.188529 9.290460 1.941015 28 6 0 1.290387 9.716938 0.622834 29 6 0 0.318976 10.499890 0.012675 30 6 0 -0.797008 10.865745 0.764533 31 6 0 -0.896060 10.438916 2.081565 32 1 0 4.013925 11.929322 6.080209 33 1 0 0.799793 12.681685 3.534657 34 1 0 0.940136 7.994764 5.320421 35 1 0 -2.206370 8.967277 4.140955 36 1 0 -2.741268 7.060209 8.973191 37 1 0 -1.038648 6.737742 10.504540 38 1 0 0.608902 5.698984 12.003855 39 1 0 3.200639 4.949952 8.643147 40 1 0 1.529365 5.973268 7.135169 41 1 0 1.968038 8.681479 2.378717 42 1 0 0.434974 10.812331 -1.018578 43 1 0 -1.588788 11.475018 0.343844 44 1 0 -0.933744 11.092803 4.830061 45 1 0 -0.234422 10.124391 6.137924 46 1 0 -0.485409 6.482810 3.620834 47 1 0 -2.260133 6.501527 3.638673 48 1 0 -1.379281 7.409213 2.399955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939695 0.000000 3 F 8.761772 5.442042 0.000000 4 O 4.680207 4.261819 4.815940 0.000000 5 N 5.485542 3.899649 5.648301 2.877358 0.000000 6 N 5.986495 5.211149 6.237421 3.110983 1.361725 7 N 7.677784 5.356067 5.752671 4.559014 2.200682 8 N 2.569289 5.292927 7.459897 2.799438 4.425421 9 N 9.382142 12.747857 13.238177 9.067003 10.242608 10 C 7.266958 5.873228 6.243457 4.109590 2.093714 11 C 6.637609 4.045553 5.343163 3.867301 1.351316 12 C 4.118981 3.024211 5.860908 2.437263 1.453717 13 C 4.066676 2.892803 4.902730 1.413047 2.520553 14 C 2.865075 3.021705 5.905390 2.453736 3.875256 15 C 3.734614 3.828370 5.624282 2.982031 5.096185 16 C 1.753439 4.249230 7.199442 2.958347 4.299645 17 C 1.727056 6.369004 9.581548 5.022243 5.971586 18 C 2.557690 6.385735 8.837899 4.119594 5.395324 19 C 8.220991 11.629687 12.335302 8.032108 9.241757 20 C 4.002012 7.674008 9.542389 4.797531 6.111274 21 C 4.720571 8.772105 10.906541 6.127655 7.116239 22 C 6.098014 10.000616 11.708361 7.015441 8.028819 23 C 6.793701 10.268516 11.291232 6.817106 8.071624 24 C 6.323008 9.352757 9.979297 5.650789 7.199586 25 C 5.005174 8.029377 9.035563 4.511273 6.172121 26 C 5.299269 2.384256 3.638387 2.370063 3.043129 27 C 6.463024 3.636839 2.356321 2.663415 3.697172 28 C 7.630638 4.089910 1.352133 4.051691 4.715171 29 C 7.874700 3.629449 2.360358 4.968108 5.185943 30 C 6.955825 2.352765 3.620782 4.817336 4.739916 31 C 5.636226 1.364456 4.077845 3.700817 3.703795 32 H 8.056963 6.947578 6.884302 4.831094 3.136128 33 H 6.816708 3.445711 5.169200 4.362309 2.140531 34 H 4.155111 4.802130 5.762199 0.977868 3.257742 35 H 2.854137 2.304913 6.252226 3.369170 4.138152 36 H 2.458653 7.278343 10.660373 6.085371 6.893656 37 H 4.443097 8.785137 11.436537 6.632513 7.370599 38 H 6.792757 10.863698 12.758493 8.038063 8.880141 39 H 7.147646 9.789353 9.815919 5.831011 7.519785 40 H 4.950692 7.407929 8.022937 3.656542 5.666057 41 H 6.607962 4.526961 2.592505 2.267485 3.816494 42 H 8.906609 4.517098 2.601937 6.011732 6.154441 43 H 7.390826 2.561180 4.520884 5.785375 5.464378 44 H 4.172575 2.322725 6.182422 3.373922 2.076367 45 H 3.531020 3.853010 6.799203 2.734937 2.048321 46 H 4.235642 4.669806 5.497858 2.649741 5.228671 47 H 3.475287 4.409611 6.600803 3.963724 5.997059 48 H 4.625420 3.488378 4.910566 3.384238 5.302622 6 7 8 9 10 6 N 0.000000 7 N 2.270742 0.000000 8 N 4.495986 6.499808 0.000000 9 N 9.257010 11.371129 7.656117 0.000000 10 C 1.324937 1.363709 5.800032 10.052229 0.000000 11 C 2.214273 1.325102 5.726874 11.430059 2.094910 12 C 2.450295 3.619973 3.403855 10.097820 3.490609 13 C 3.321931 4.459238 3.000173 10.063331 4.327317 14 C 4.642356 5.946271 2.488533 10.085001 5.770912 15 C 5.783003 7.003628 3.189704 10.402378 6.842474 16 C 4.752888 6.480077 1.305761 8.919602 6.031176 17 C 6.089483 8.094655 2.313714 7.779901 7.406480 18 C 5.305381 7.436340 1.386298 6.881008 6.617425 19 C 8.323334 10.492653 6.509229 1.164105 9.201940 20 C 5.698202 7.945955 2.472631 5.407280 6.931289 21 C 6.623483 8.879347 3.747223 4.842571 7.809958 22 C 7.349346 9.608723 4.894803 3.517728 8.431819 23 C 7.267533 9.497635 5.109212 2.596296 8.262643 24 C 6.430758 8.627294 4.266048 3.519276 7.431734 25 C 5.594631 7.814568 2.881863 4.844808 6.726233 26 C 4.052479 4.429471 4.462801 11.407940 4.698165 27 C 4.431858 4.563473 5.226645 11.586136 4.836733 28 C 5.519612 5.145882 6.576889 12.905943 5.687555 29 C 6.212330 5.590638 7.251129 13.995293 6.355452 30 C 5.948897 5.477340 6.726844 13.859070 6.250264 31 C 4.937170 4.914529 5.397909 12.631715 5.469670 32 H 2.103622 2.155031 6.422409 9.768923 1.081508 33 H 3.243408 2.150374 6.220291 12.370900 3.153942 34 H 3.263585 5.077446 1.957685 8.206068 4.420613 35 H 5.116193 6.169068 3.328957 10.978694 6.178768 36 H 6.959044 8.979490 3.356907 7.734348 8.258355 37 H 6.996566 9.199184 4.088015 5.644858 8.203171 38 H 8.183922 10.420506 5.852654 3.499690 9.233500 39 H 6.679766 8.773316 4.903876 3.502855 7.565502 40 H 5.170865 7.294370 2.534404 5.657006 6.283259 41 H 4.225577 4.639072 4.976948 10.786664 4.648024 42 H 7.159512 6.317557 8.323686 14.998308 7.180998 43 H 6.742475 6.135915 7.483434 14.767613 7.012479 44 H 3.277965 3.967341 4.106040 11.022590 4.132768 45 H 2.537353 4.196717 2.790572 9.267196 3.764031 46 H 5.688682 7.047071 3.015703 9.683512 6.736786 47 H 6.679821 7.986702 3.477885 10.572121 7.799375 48 H 6.128696 7.019285 4.198895 11.369979 7.048200 11 12 13 14 15 11 C 0.000000 12 C 2.538772 0.000000 13 C 3.427350 1.563037 0.000000 14 C 4.839458 2.560235 1.576617 0.000000 15 C 5.955622 3.943655 2.581760 1.542997 0.000000 16 C 5.494933 2.990894 2.542535 1.510850 2.493534 17 C 7.261747 4.824281 4.853037 3.934835 4.694853 18 C 6.734893 4.423409 4.307607 3.689583 4.369880 19 C 10.465926 9.019723 8.978655 8.952629 9.299943 20 C 7.458117 5.406327 5.322429 4.954407 5.503615 21 C 8.453348 6.459902 6.575739 6.172836 6.796690 22 C 9.338478 7.540930 7.644058 7.373045 7.915194 23 C 9.343429 7.728346 7.676822 7.573055 7.968018 24 C 8.451870 6.873139 6.636753 6.622535 6.903702 25 C 7.469194 5.671171 5.378422 5.257655 5.591230 26 C 3.363973 2.533460 1.531963 2.554492 3.018337 27 C 3.806679 3.607588 2.546830 3.642286 3.686492 28 C 4.472277 4.750047 3.823050 4.790265 4.677674 29 C 4.767186 5.110711 4.369042 5.147417 5.117303 30 C 4.415332 4.417176 3.863445 4.443611 4.656832 31 C 3.714396 3.128032 2.571945 3.144921 3.635663 32 H 3.138749 4.477675 5.251000 6.674408 7.692744 33 H 1.080537 2.874284 3.638250 4.919285 5.985389 34 H 4.435490 2.673189 1.936065 2.497102 3.102360 35 H 4.942336 2.751572 2.175130 1.092595 2.158280 36 H 8.175618 5.781284 5.911320 4.970519 5.693127 37 H 8.694521 6.618131 6.870452 6.340789 7.073192 38 H 10.175928 8.404728 8.607116 8.304064 8.892295 39 H 8.699522 7.323202 6.972420 7.095486 7.244956 40 H 6.917329 5.176467 4.657186 4.632846 4.822922 41 H 4.101032 3.851061 2.741852 3.885065 3.842080 42 H 5.598201 6.158556 5.452525 6.197480 6.079596 43 H 5.048910 5.094540 4.710377 5.115908 5.366639 44 H 2.726739 1.090554 2.194079 2.824289 4.244336 45 H 3.307047 1.090183 2.184500 2.745643 4.200612 46 H 6.148153 4.252618 2.806414 2.178433 1.092106 47 H 6.900798 4.733754 3.531613 2.178090 1.093089 48 H 5.943008 4.266552 2.848711 2.182961 1.092320 16 17 18 19 20 16 C 0.000000 17 C 2.446533 0.000000 18 C 2.240320 1.373164 0.000000 19 C 7.764932 6.629558 5.716908 0.000000 20 C 3.609882 2.541734 1.473813 4.243176 0.000000 21 C 4.741085 3.035988 2.509860 3.727127 1.406642 22 C 5.999438 4.416861 3.784472 2.458963 2.431252 23 C 6.349284 5.222401 4.284726 1.432191 2.810985 24 C 5.560898 4.957501 3.775642 2.459451 2.431243 25 C 4.174296 3.775002 2.495472 3.728531 1.405912 26 C 3.890147 6.287275 5.799257 10.351499 6.810064 27 C 4.902280 7.283495 6.603046 10.594643 7.423928 28 C 6.157118 8.575877 7.956472 11.934685 8.805617 29 C 6.608826 9.035110 8.602934 12.984343 9.603052 30 C 5.900686 8.260121 8.009834 12.797327 9.145322 31 C 4.557330 6.897170 6.654449 11.549703 7.812703 32 H 6.817903 8.011486 7.133901 9.011589 7.239808 33 H 5.773607 7.668783 7.277956 11.376640 8.148761 34 H 2.462168 4.228323 3.212975 7.143933 3.820931 35 H 2.123022 4.279095 4.347126 9.832676 5.719987 36 H 3.504864 1.079770 2.215444 6.623837 2.944378 37 H 4.848984 2.746863 2.735157 4.591287 2.165477 38 H 6.886846 5.078293 4.657115 2.680621 3.413679 39 H 6.200396 5.896188 4.644258 2.681828 3.413635 40 H 3.795167 4.047385 2.696618 4.600761 2.154878 41 H 4.924144 7.187462 6.331732 9.838380 6.966624 42 H 7.672229 10.100679 9.678612 14.002913 10.673029 43 H 6.542621 8.816343 8.707324 13.687634 9.917759 44 H 3.395991 5.167118 5.036632 9.927847 6.161047 45 H 2.576455 3.964292 3.575199 8.175789 4.520934 46 H 2.783457 4.826708 4.219820 8.618381 5.118371 47 H 2.696905 4.495213 4.407456 9.460827 5.596112 48 H 3.447917 5.727281 5.427270 10.283241 6.554052 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418062 1.406142 0.000000 24 C 2.794431 2.431402 1.405034 0.000000 25 C 2.419408 2.794921 2.418388 1.388997 0.000000 26 C 8.090727 9.134671 9.088632 7.972041 6.757951 27 C 8.763573 9.675030 9.429938 8.200359 7.111403 28 C 10.148489 11.061247 10.793074 9.542147 8.476398 29 C 10.909609 11.921873 11.780211 10.583934 9.436981 30 C 10.386436 11.497989 11.518909 10.417149 9.181864 31 C 9.028650 10.162932 10.243861 9.193686 7.927589 32 H 8.029304 8.485962 8.212742 7.434586 6.917600 33 H 9.168633 10.138731 10.203711 9.297822 8.235438 34 H 5.157375 6.049862 5.891043 4.763848 3.572488 35 H 6.827551 8.099599 8.429831 7.566728 6.188569 36 H 2.935863 4.260273 5.288777 5.300039 4.301105 37 H 1.084533 2.134474 3.394979 3.878737 3.407601 38 H 2.148955 1.084302 2.161459 3.413682 3.879199 39 H 3.878840 3.413950 2.160506 1.084415 2.149954 40 H 3.401168 3.878232 3.399979 2.143928 1.083328 41 H 8.323732 9.120883 8.744442 7.463032 6.475338 42 H 11.986490 12.988187 12.818131 11.601470 10.475921 43 H 11.112380 12.276187 12.380492 11.324841 10.056842 44 H 7.136299 8.296448 8.606597 7.819556 6.579358 45 H 5.474108 6.574086 6.866499 6.134519 4.941375 46 H 6.476871 7.466866 7.349623 6.189971 4.957906 47 H 6.794147 7.953272 8.114045 7.148252 5.834257 48 H 7.861732 8.968120 8.973260 7.858367 6.573193 26 27 28 29 30 26 C 0.000000 27 C 1.399510 0.000000 28 C 2.414966 1.389194 0.000000 29 C 2.837142 2.436665 1.388866 0.000000 30 C 2.452983 2.794278 2.386850 1.394474 0.000000 31 C 1.399305 2.384159 2.725748 2.400069 1.388009 32 H 5.664613 5.663866 6.488084 7.246440 7.247943 33 H 3.225548 3.767123 4.184391 4.170824 3.677092 34 H 3.210990 3.627798 5.015565 5.902005 5.658297 35 H 2.778485 4.058266 5.016621 5.076315 4.121979 36 H 7.340388 8.358758 9.645773 10.074093 9.254422 37 H 8.396336 9.209269 10.580554 11.228362 10.581424 38 H 10.114304 10.700253 12.088674 12.919797 12.449673 39 H 8.190255 8.234511 9.523584 10.657900 10.632514 40 H 5.935307 6.172452 7.515496 8.525565 8.362616 41 H 2.151984 1.081700 2.148141 3.409425 3.875834 42 H 3.920690 3.412203 2.150779 1.083770 2.167975 43 H 3.419048 3.877723 3.385016 2.167974 1.084024 44 H 2.757188 4.012364 4.953840 5.012790 4.074159 45 H 3.476161 4.509354 5.736487 6.161649 5.453388 46 H 3.342629 3.675154 4.754055 5.459192 5.240769 47 H 4.027989 4.749049 5.660420 5.982188 5.426584 48 H 2.688227 3.216111 3.951061 4.258576 3.867979 31 32 33 34 35 31 C 0.000000 32 H 6.505260 0.000000 33 H 3.165028 4.168516 0.000000 34 H 4.453727 5.050366 5.017557 0.000000 35 H 2.850215 7.157267 4.816787 3.498203 0.000000 36 H 7.893983 8.815341 8.585905 5.269616 5.222407 37 H 9.201387 8.488563 9.342890 5.689532 6.843216 38 H 11.098816 9.246668 10.978245 7.074504 8.968427 39 H 9.485043 7.479418 9.572901 5.041950 8.102122 40 H 7.166841 6.539156 7.648452 2.779738 5.646691 41 H 3.373417 5.332465 4.324656 3.190891 4.540137 42 H 3.394403 8.028034 4.935538 6.955342 6.082902 43 H 2.138470 8.031355 4.164451 6.578294 4.592192 44 H 2.825459 5.171272 2.684729 3.653727 2.571440 45 H 4.121982 4.616228 3.792934 2.565776 3.035683 46 H 4.264828 7.480442 6.331289 2.684544 3.066726 47 H 4.448406 8.647882 6.896979 3.911490 2.516963 48 H 3.084474 7.941179 5.816775 3.775141 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.312559 0.000000 38 H 4.718209 2.457923 0.000000 39 H 6.314141 4.963117 4.309584 0.000000 40 H 4.774733 4.304854 4.962519 2.472717 0.000000 41 H 8.263968 8.879599 10.167882 7.395045 5.490963 42 H 11.135636 12.310811 13.991438 11.634660 9.544517 43 H 9.761373 11.224268 13.196525 11.592823 9.279775 44 H 6.057597 7.153829 9.106940 8.328707 6.131073 45 H 4.869521 5.584219 7.396254 6.697060 4.619228 46 H 5.836953 6.910605 8.490403 6.415624 4.082829 47 H 5.385230 6.977675 8.879849 7.567838 5.183130 48 H 6.721923 8.139484 9.955534 8.124105 5.739722 41 42 43 44 45 41 H 0.000000 42 H 4.293300 0.000000 43 H 4.959393 2.528034 0.000000 44 H 4.499323 6.013205 4.549870 0.000000 45 H 4.589604 7.220587 6.101628 1.771264 0.000000 46 H 3.520852 6.412175 6.072746 4.786989 4.433942 47 H 4.921088 6.894680 6.003517 4.925295 4.845090 48 H 3.581014 5.153552 4.560949 4.435398 4.759759 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774197 1.770372 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): 0.2271353 0.0712718 0.0647949 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 3103.2012703553 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000324 -0.000084 0.000125 Rot= 1.000000 0.000004 -0.000004 0.000008 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 6.11D-15 for 3646. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 3443 1990. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3674. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2134 323. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -1795.44041735 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000005432 0.000000364 -0.000001124 2 9 -0.000001512 0.000001097 0.000002468 3 9 -0.000003550 0.000000494 0.000000590 4 8 -0.000000550 0.000000966 -0.000005872 5 7 -0.000002031 -0.000008700 0.000003329 6 7 0.000002682 -0.000000539 -0.000004088 7 7 -0.000000529 -0.000009422 0.000002693 8 7 -0.000005053 0.000003731 -0.000007006 9 7 -0.000004660 0.000000067 -0.000004277 10 6 0.000005395 0.000007142 -0.000000648 11 6 -0.000002693 0.000002132 0.000001809 12 6 0.000004931 0.000005688 -0.000002881 13 6 -0.000001406 -0.000002429 0.000004371 14 6 0.000007100 0.000008617 0.000001621 15 6 -0.000006285 -0.000000717 0.000000358 16 6 0.000003933 -0.000002977 0.000003595 17 6 0.000001764 0.000004008 0.000001224 18 6 -0.000000789 -0.000003306 0.000001982 19 6 0.000004440 -0.000005382 0.000001476 20 6 -0.000000266 0.000000436 -0.000001703 21 6 0.000002687 -0.000004034 0.000002966 22 6 -0.000004872 0.000002315 -0.000005691 23 6 0.000002231 -0.000002415 -0.000000909 24 6 -0.000005915 0.000001192 -0.000000722 25 6 0.000003568 -0.000001444 -0.000000944 26 6 0.000003066 0.000001041 -0.000001489 27 6 0.000000042 -0.000002037 0.000000764 28 6 -0.000000197 0.000001124 -0.000002015 29 6 0.000001141 0.000000219 -0.000000823 30 6 -0.000000056 0.000000467 0.000003063 31 6 0.000001692 0.000003272 -0.000004255 32 1 0.000002308 -0.000001990 0.000000208 33 1 0.000003097 0.000001138 -0.000001297 34 1 0.000000894 -0.000003630 0.000007873 35 1 -0.000002440 0.000001513 0.000000943 36 1 0.000000612 0.000001504 0.000000983 37 1 -0.000000045 -0.000000220 0.000001091 38 1 0.000000045 -0.000001118 0.000001168 39 1 0.000000898 -0.000002363 -0.000001914 40 1 0.000000201 -0.000000986 0.000000024 41 1 -0.000001092 0.000001476 0.000000374 42 1 -0.000000260 0.000000818 0.000000745 43 1 -0.000000931 0.000002048 0.000001315 44 1 -0.000000154 0.000000401 0.000000531 45 1 -0.000001336 -0.000000736 0.000000948 46 1 0.000000341 0.000000614 0.000000745 47 1 -0.000000594 0.000000610 -0.000000076 48 1 -0.000000422 -0.000000049 -0.000001524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009422 RMS 0.000002983 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 0.000008429 RMS 0.000001743 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= -1.18D-08 DEPred=-9.43D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.27D-03 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00193 0.00230 0.00330 0.00375 0.00762 Eigenvalues --- 0.00904 0.01050 0.01223 0.01518 0.01562 Eigenvalues --- 0.01738 0.01815 0.01922 0.02011 0.02022 Eigenvalues --- 0.02084 0.02092 0.02118 0.02129 0.02129 Eigenvalues --- 0.02130 0.02160 0.02164 0.02167 0.02171 Eigenvalues --- 0.02188 0.02195 0.02214 0.02226 0.02229 Eigenvalues --- 0.02286 0.02418 0.02442 0.02562 0.03050 Eigenvalues --- 0.04327 0.04441 0.04774 0.05106 0.05412 Eigenvalues --- 0.05513 0.05586 0.05953 0.06528 0.06677 Eigenvalues --- 0.07284 0.08259 0.08304 0.09721 0.12749 Eigenvalues --- 0.15635 0.15884 0.15939 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16029 0.16196 0.17103 0.17942 Eigenvalues --- 0.18564 0.19062 0.20447 0.21983 0.22069 Eigenvalues --- 0.22265 0.22886 0.23009 0.23329 0.23677 Eigenvalues --- 0.23927 0.24110 0.24710 0.24754 0.24961 Eigenvalues --- 0.24997 0.25047 0.25105 0.25771 0.25999 Eigenvalues --- 0.26670 0.28239 0.28673 0.29070 0.29920 Eigenvalues --- 0.31523 0.32022 0.33034 0.34370 0.34461 Eigenvalues --- 0.34476 0.34807 0.34925 0.35169 0.35272 Eigenvalues --- 0.35364 0.35387 0.35421 0.35449 0.35479 Eigenvalues --- 0.35644 0.35812 0.35927 0.35971 0.36283 Eigenvalues --- 0.37272 0.38209 0.40588 0.41196 0.41864 Eigenvalues --- 0.42428 0.42721 0.44782 0.45085 0.45727 Eigenvalues --- 0.46063 0.46211 0.46331 0.46499 0.47143 Eigenvalues --- 0.47430 0.48268 0.48898 0.49635 0.50689 Eigenvalues --- 0.51276 0.51903 0.52848 0.54135 0.58476 Eigenvalues --- 0.62345 0.63334 1.25471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.67002285D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.40830 -0.33529 -0.09276 0.01523 0.00451 Iteration 1 RMS(Cart)= 0.00038355 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31352 0.00000 0.00001 0.00001 0.00002 3.31354 R2 3.26366 0.00000 0.00000 0.00001 0.00000 3.26367 R3 2.57845 0.00000 0.00000 0.00000 0.00000 2.57845 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R5 2.67027 0.00000 0.00000 0.00001 0.00000 2.67028 R6 1.84790 0.00001 0.00000 0.00001 0.00002 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00001 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74713 0.00000 0.00000 -0.00001 -0.00001 2.74711 R10 2.50377 0.00000 0.00000 0.00000 0.00000 2.50377 R11 2.57704 -0.00001 0.00000 -0.00001 0.00000 2.57703 R12 2.50408 0.00000 -0.00001 0.00000 -0.00001 2.50407 R13 2.46753 -0.00001 -0.00001 -0.00001 -0.00002 2.46751 R14 2.61972 0.00000 0.00000 0.00000 0.00000 2.61972 R15 2.19984 -0.00001 0.00000 0.00000 -0.00001 2.19983 R16 2.04375 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00001 0.00000 0.00001 2.04193 R18 2.95371 0.00000 -0.00001 0.00000 -0.00001 2.95370 R19 2.06085 0.00000 0.00001 0.00000 0.00001 2.06086 R20 2.06015 0.00000 0.00000 0.00000 0.00001 2.06015 R21 2.97937 0.00000 -0.00001 0.00001 0.00000 2.97937 R22 2.89499 0.00000 0.00000 0.00001 0.00000 2.89499 R23 2.91584 0.00000 0.00000 0.00001 0.00001 2.91585 R24 2.85509 0.00000 0.00000 -0.00001 -0.00001 2.85509 R25 2.06471 0.00000 0.00001 0.00000 0.00001 2.06471 R26 2.06378 0.00000 0.00000 0.00000 0.00001 2.06379 R27 2.06564 0.00000 0.00001 0.00000 0.00001 2.06564 R28 2.06419 0.00000 0.00001 0.00000 0.00001 2.06419 R29 2.59490 0.00000 0.00000 0.00000 0.00001 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78510 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65817 0.00000 0.00000 0.00000 0.00000 2.65817 R34 2.65679 0.00000 0.00000 0.00001 0.00000 2.65679 R35 2.62258 0.00000 0.00000 -0.00001 -0.00001 2.62257 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65722 0.00000 0.00000 0.00000 0.00000 2.65722 R38 2.04903 0.00000 0.00000 0.00000 0.00001 2.04904 R39 2.65513 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00001 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64430 0.00000 0.00000 0.00001 0.00000 2.64430 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62458 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62296 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55895 0.00000 0.00000 -0.00001 -0.00001 1.55894 A2 1.86275 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0.00000 -0.00071 D123 -0.00328 0.00000 -0.00002 0.00002 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001930 0.000006 NO RMS Displacement 0.000384 0.000004 NO Predicted change in Energy=-4.686819D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978127 7.974768 6.703289 2 9 0 -2.001050 10.820078 2.785380 3 9 0 2.379484 9.353136 -0.091209 4 8 0 1.104262 8.429306 4.460009 5 7 0 1.122195 11.238654 5.082359 6 7 0 2.151754 10.963040 5.929913 7 7 0 2.681882 12.705556 4.573870 8 7 0 -0.489142 7.369615 6.503274 9 7 0 3.757989 4.172372 12.012875 10 6 0 3.055465 11.867644 5.582847 11 6 0 1.461543 12.276597 4.286384 12 6 0 -0.097885 10.448645 5.106140 13 6 0 -0.043801 9.199627 4.168004 14 6 0 -1.346267 8.335946 4.376231 15 6 0 -1.367708 7.103174 3.448509 16 6 0 -1.469784 7.886827 5.813483 17 6 0 -2.190673 7.266982 8.067724 18 6 0 -0.869429 7.017499 7.789050 19 6 0 2.975938 4.656692 11.299458 20 6 0 0.119498 6.418413 8.702969 21 6 0 -0.123613 6.333417 10.085836 22 6 0 0.805744 5.755298 10.939112 23 6 0 2.012683 5.251758 10.422408 24 6 0 2.270729 5.338198 9.043984 25 6 0 1.331823 5.915697 8.198848 26 6 0 0.074520 9.649283 2.708304 27 6 0 1.188566 9.290356 1.941035 28 6 0 1.290414 9.716856 0.622860 29 6 0 0.319038 10.499878 0.012736 30 6 0 -0.796904 10.865786 0.764629 31 6 0 -0.895950 10.438935 2.081653 32 1 0 4.014364 11.929291 6.079210 33 1 0 0.799227 12.682071 3.535054 34 1 0 0.940216 7.994660 5.320481 35 1 0 -2.206349 8.967390 4.141043 36 1 0 -2.741352 7.060289 8.973228 37 1 0 -1.039200 6.736721 10.504479 38 1 0 0.608374 5.698010 12.003762 39 1 0 3.201048 4.950959 8.643340 40 1 0 1.529773 5.974253 7.135369 41 1 0 1.968058 8.681337 2.378713 42 1 0 0.435030 10.812329 -1.018515 43 1 0 -1.588664 11.475114 0.343976 44 1 0 -0.933600 11.092665 4.830216 45 1 0 -0.234094 10.124273 6.138000 46 1 0 -0.485612 6.482775 3.620882 47 1 0 -2.260336 6.501615 3.638754 48 1 0 -1.379439 7.409222 2.400002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939684 0.000000 3 F 8.761798 5.442036 0.000000 4 O 4.680258 4.261822 4.815936 0.000000 5 N 5.485709 3.899483 5.648164 2.877512 0.000000 6 N 5.986949 5.210979 6.236791 3.110895 1.361728 7 N 7.677922 5.355705 5.752662 4.559404 2.200679 8 N 2.569293 5.292853 7.459932 2.799431 4.425479 9 N 9.382173 12.747751 13.238181 9.066948 10.242646 10 C 7.267331 5.872951 6.242966 4.109760 2.093717 11 C 6.637608 4.045246 5.343460 3.867744 1.351317 12 C 4.119071 3.024223 5.860882 2.437287 1.453710 13 C 4.066721 2.892806 4.902732 1.413050 2.520560 14 C 2.865069 3.021664 5.905414 2.453737 3.875259 15 C 3.734531 3.828346 5.624357 2.982012 5.096202 16 C 1.753451 4.249189 7.199466 2.958358 4.299725 17 C 1.727058 6.368956 9.581574 5.022270 5.971740 18 C 2.557704 6.385678 8.837937 4.119608 5.395451 19 C 8.221027 11.629584 12.335300 8.032051 9.241802 20 C 4.002030 7.673932 9.542417 4.797517 6.111379 21 C 4.720583 8.772203 10.906715 6.127835 7.116753 22 C 6.098026 10.000671 11.708504 7.015569 8.029252 23 C 6.793734 10.268419 11.291235 6.817056 8.071680 24 C 6.323041 9.352498 9.979144 5.650525 7.199235 25 C 5.005211 8.029111 9.035409 4.510979 6.171735 26 C 5.299298 2.384259 3.638384 2.370059 3.043001 27 C 6.463062 3.636842 2.356320 2.663408 3.697051 28 C 7.630658 4.089905 1.352132 4.051684 4.715007 29 C 7.874705 3.629448 2.360351 4.968106 5.185742 30 C 6.955818 2.352763 3.620775 4.817333 4.739701 31 C 5.636231 1.364459 4.077837 3.700815 3.703606 32 H 8.057460 6.947292 6.883566 4.831190 3.136134 33 H 6.816511 3.445371 5.169990 4.362865 2.140540 34 H 4.155234 4.802163 5.762234 0.977876 3.257808 35 H 2.854128 2.304869 6.252249 3.369186 4.138105 36 H 2.458649 7.278290 10.660400 6.085400 6.893808 37 H 4.443112 8.785411 11.436855 6.632865 7.371460 38 H 6.792763 10.863850 12.758727 8.038290 8.880798 39 H 7.147687 9.788977 9.815624 5.830581 7.519131 40 H 4.950749 7.407504 8.022611 3.655940 5.665235 41 H 6.608022 4.526964 2.592508 2.267478 3.816419 42 H 8.906607 4.517097 2.601930 6.011729 6.154234 43 H 7.390798 2.561170 4.520882 5.785372 5.464151 44 H 4.172502 2.322737 6.182469 3.373932 2.076339 45 H 3.531238 3.853094 6.799154 2.734915 2.048351 46 H 4.235554 4.669776 5.497942 2.649683 5.228704 47 H 3.475166 4.409603 6.600889 3.963707 5.997087 48 H 4.625358 3.488388 4.910645 3.384224 5.302618 6 7 8 9 10 6 N 0.000000 7 N 2.270738 0.000000 8 N 4.496196 6.500020 0.000000 9 N 9.257191 11.371545 7.656120 0.000000 10 C 1.324936 1.363707 5.800318 10.052662 0.000000 11 C 2.214274 1.325097 5.726975 11.430257 2.094909 12 C 2.450322 3.619954 3.403747 10.097641 3.490619 13 C 3.321808 4.459329 3.000126 10.063245 4.327302 14 C 4.642381 5.946305 2.488529 10.084994 5.770967 15 C 5.782953 7.003735 3.189743 10.402438 6.842517 16 C 4.753123 6.480210 1.305749 8.919599 6.031415 17 C 6.089971 8.094869 2.313708 7.779936 7.406934 18 C 5.305774 7.436612 1.386298 6.881020 6.617857 19 C 8.323540 10.493056 6.509232 1.164102 9.202379 20 C 5.698556 7.946285 2.472628 5.407290 6.931752 21 C 6.624379 8.880131 3.747274 4.842564 7.810961 22 C 7.350128 9.609489 4.894834 3.517722 8.432768 23 C 7.267778 9.498018 5.109213 2.596295 8.263092 24 C 6.430431 8.627221 4.265999 3.519290 7.431618 25 C 5.594285 7.814430 2.881798 4.844818 6.726074 26 C 4.052113 4.429388 4.462779 11.407871 4.697888 27 C 4.431338 4.563486 5.226661 11.586097 4.836375 28 C 5.519030 5.145774 6.576901 12.905916 5.687070 29 C 6.211791 5.590348 7.251123 13.995251 6.354916 30 C 5.948462 5.476954 6.726810 13.859000 6.249776 31 C 4.936831 4.914225 5.397866 12.631632 5.469301 32 H 2.103627 2.155028 6.422775 9.769540 1.081510 33 H 3.243416 2.150367 6.220322 12.371042 3.153943 34 H 3.263512 5.077733 1.957740 8.205965 4.420760 35 H 5.116223 6.168957 3.328937 10.978673 6.178750 36 H 6.959577 8.979691 3.356904 7.734400 8.258839 37 H 6.997901 9.200304 4.088124 5.644835 8.204579 38 H 8.184999 10.421538 5.852706 3.499675 9.234760 39 H 6.678984 8.772907 4.903802 3.502877 7.564942 40 H 5.169911 7.293770 2.534284 5.657012 6.282525 41 H 4.225037 4.639245 4.976992 10.786644 4.647740 42 H 7.158946 6.317231 8.323682 14.998273 7.180414 43 H 6.742080 6.135435 7.483384 14.767530 7.011975 44 H 3.278040 3.967221 4.105821 11.022343 4.132758 45 H 2.537538 4.196718 2.790451 9.266931 3.764138 46 H 5.688594 7.047284 3.015740 9.683576 6.736865 47 H 6.679840 7.986792 3.477935 10.572204 7.799456 48 H 6.128558 7.019344 4.198934 11.370035 7.048149 11 12 13 14 15 11 C 0.000000 12 C 2.538745 0.000000 13 C 3.427509 1.563032 0.000000 14 C 4.839483 2.560219 1.576617 0.000000 15 C 5.955754 3.943649 2.581767 1.543002 0.000000 16 C 5.494978 2.990878 2.542532 1.510847 2.493518 17 C 7.261780 4.824285 4.853039 3.934823 4.694811 18 C 6.734999 4.423353 4.307589 3.689582 4.369887 19 C 10.466114 9.019550 8.978569 8.952622 9.299996 20 C 7.458259 5.406220 5.322380 4.954399 5.503638 21 C 8.453860 6.460119 6.575885 6.172892 6.796646 22 C 9.338961 7.541062 7.644150 7.373080 7.915162 23 C 9.343603 7.728185 7.676742 7.573046 7.968064 24 C 8.451682 6.872672 6.636480 6.622468 6.903818 25 C 7.468952 5.670672 5.378126 5.257583 5.591358 26 C 3.364067 2.533440 1.531964 2.554499 3.018377 27 C 3.806943 3.607559 2.546832 3.642315 3.686569 28 C 4.472468 4.750020 3.823049 4.790281 4.677739 29 C 4.767192 5.110696 4.369046 5.147419 5.117348 30 C 4.415171 4.417166 3.863446 4.443597 4.656853 31 C 3.714246 3.128023 2.571946 3.144906 3.635678 32 H 3.138748 4.477697 5.250950 6.674476 7.692769 33 H 1.080541 2.874250 3.638507 4.919301 5.985582 34 H 4.435778 2.673133 1.936089 2.497217 3.102506 35 H 4.942207 2.751572 2.175149 1.092600 2.158291 36 H 8.175616 5.781284 5.911321 4.970508 5.693088 37 H 8.695324 6.618650 6.870782 6.340918 7.073112 38 H 10.176622 8.405030 8.607309 8.304130 8.892229 39 H 8.699076 7.322520 6.972005 7.095381 7.245124 40 H 6.916712 5.175637 4.656654 4.632715 4.823152 41 H 4.101422 3.851020 2.741855 3.885115 3.842187 42 H 5.598193 6.158543 5.452528 6.197481 6.079639 43 H 5.048636 5.094533 4.710375 5.115878 5.366639 44 H 2.726566 1.090558 2.194051 2.824163 4.244244 45 H 3.306987 1.090186 2.184506 2.745701 4.200653 46 H 6.148389 4.252582 2.806391 2.178423 1.092109 47 H 6.900886 4.733758 3.531629 2.178110 1.093092 48 H 5.943144 4.266574 2.848739 2.182979 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.446527 0.000000 18 C 2.240318 1.373167 0.000000 19 C 7.764930 6.629599 5.716923 0.000000 20 C 3.609874 2.541751 1.473814 4.243189 0.000000 21 C 4.741124 3.035960 2.509867 3.727130 1.406644 22 C 5.999460 4.416851 3.784474 2.458968 2.431252 23 C 6.349280 5.222439 4.284738 1.432193 2.810997 24 C 5.560854 4.957560 3.775646 2.459457 2.431245 25 C 4.174245 3.775069 2.495478 3.728537 1.405914 26 C 3.890149 6.287276 5.799250 10.351430 6.810033 27 C 4.902303 7.283517 6.603068 10.594603 7.423929 28 C 6.157131 8.575888 7.956490 11.934655 8.805620 29 C 6.608826 9.035104 8.602934 12.984299 9.603038 30 C 5.900668 8.260096 8.009811 12.797257 9.145281 31 C 4.557312 6.897147 6.654421 11.549622 7.812655 32 H 6.818211 8.012103 7.134472 9.012215 7.240434 33 H 5.773561 7.668623 7.277931 11.376763 8.148791 34 H 2.462271 4.228395 3.213019 7.143833 3.820911 35 H 2.123016 4.279072 4.347112 9.832655 5.719967 36 H 3.504859 1.079771 2.215447 6.623898 2.944403 37 H 4.849082 2.746787 2.735181 4.591279 2.165488 38 H 6.886888 5.078261 4.657118 2.680624 3.413680 39 H 6.200329 5.896266 4.644263 2.681833 3.413638 40 H 3.795084 4.047487 2.696633 4.600760 2.154883 41 H 4.924190 7.187509 6.331780 9.838357 6.966651 42 H 7.672227 10.100670 9.678613 14.002875 10.673018 43 H 6.542587 8.816296 8.707283 13.687551 9.917703 44 H 3.395836 5.166966 5.036447 9.927604 6.160833 45 H 2.576510 3.964360 3.575146 8.175536 4.520785 46 H 2.783425 4.826657 4.219819 8.618435 5.118390 47 H 2.696893 4.495155 4.407461 9.460903 5.596143 48 H 3.447916 5.727252 5.427283 10.283290 6.554077 21 22 23 24 25 21 C 0.000000 22 C 1.387806 0.000000 23 C 2.418063 1.406142 0.000000 24 C 2.794421 2.431391 1.405031 0.000000 25 C 2.419402 2.794912 2.418389 1.388995 0.000000 26 C 8.090871 9.134768 9.088570 7.971802 6.757702 27 C 8.763737 9.675152 9.429906 8.200154 7.111193 28 C 10.148647 11.061369 10.793049 9.541960 8.476208 29 C 10.909751 11.921980 11.780173 10.583737 9.436783 30 C 10.386558 11.498072 11.518845 10.416925 9.181637 31 C 9.028772 10.163011 10.243786 9.193445 7.927341 32 H 8.030549 8.487171 8.213376 7.434558 6.917529 33 H 9.168958 10.139048 10.203807 9.297639 8.235195 34 H 5.157525 6.049945 5.890956 4.763563 3.572175 35 H 6.827603 8.099628 8.429810 7.566643 6.188478 36 H 2.935779 4.260234 5.288833 5.300147 4.301222 37 H 1.084535 2.134459 3.394973 3.878730 3.407605 38 H 2.148951 1.084305 2.161459 3.413675 3.879193 39 H 3.878834 3.413943 2.160504 1.084418 2.149952 40 H 3.401167 3.878223 3.399975 2.143920 1.083328 41 H 8.323915 9.121025 8.744429 7.462843 6.475147 42 H 11.986632 12.988295 12.818099 11.601284 10.475734 43 H 11.112482 12.276253 12.380415 11.324611 10.056609 44 H 7.136390 8.296470 8.606358 7.819045 6.578816 45 H 5.474322 6.574183 6.866263 6.133955 4.940779 46 H 6.476803 7.466814 7.349670 6.190114 4.958066 47 H 6.794022 7.953179 8.114111 7.148469 5.834498 48 H 7.861711 8.968104 8.973302 7.858459 6.573293 26 27 28 29 30 26 C 0.000000 27 C 1.399511 0.000000 28 C 2.414962 1.389194 0.000000 29 C 2.837145 2.436670 1.388865 0.000000 30 C 2.452985 2.794280 2.386846 1.394474 0.000000 31 C 1.399306 2.384160 2.725741 2.400068 1.388007 32 H 5.664257 5.663356 6.487413 7.245741 7.247352 33 H 3.225913 3.767785 4.185049 4.171243 3.677197 34 H 3.211024 3.627832 5.015600 5.902045 5.658334 35 H 2.778503 4.058299 5.016638 5.076319 4.121967 36 H 7.340387 8.358779 9.645783 10.074084 9.254392 37 H 8.396650 9.209592 10.580865 11.228662 10.581709 38 H 10.114499 10.700470 12.088889 12.919999 12.449853 39 H 8.189876 8.234157 9.523255 10.657570 10.632163 40 H 5.934855 6.172039 7.515127 8.525201 8.362227 41 H 2.151984 1.081699 2.148143 3.409429 3.875835 42 H 3.920692 3.412206 2.150780 1.083770 2.167976 43 H 3.419049 3.877728 3.385017 2.167979 1.084027 44 H 2.757203 4.012391 4.953881 5.012845 4.074207 45 H 3.476157 4.509312 5.736452 6.161647 5.453413 46 H 3.342652 3.675224 4.754123 5.459240 5.240789 47 H 4.028040 4.749132 5.660496 5.982248 5.426621 48 H 2.688293 3.216204 3.951142 4.258640 3.868026 31 32 33 34 35 31 C 0.000000 32 H 6.504830 0.000000 33 H 3.165069 4.168514 0.000000 34 H 4.453762 5.050483 5.017913 0.000000 35 H 2.850207 7.157277 4.816592 3.498307 0.000000 36 H 7.893957 8.816021 8.585678 5.269682 5.222382 37 H 9.201680 8.490248 9.343441 5.689845 6.843350 38 H 11.098992 9.248241 10.978732 7.074671 8.968493 39 H 9.484673 7.478862 9.572535 5.041514 8.101995 40 H 7.166419 6.538436 7.647926 2.779108 5.646544 41 H 3.373416 5.332003 4.325408 3.190922 4.540188 42 H 3.394403 8.027261 4.935945 6.955382 6.082904 43 H 2.138467 8.030761 4.164343 6.578328 4.592160 44 H 2.825488 5.171294 2.684464 3.653654 2.571312 45 H 4.122017 4.616378 3.792810 2.565657 3.035787 46 H 4.264834 7.480488 6.331623 2.684664 3.066727 47 H 4.448438 8.647968 6.897080 3.911640 2.516993 48 H 3.084520 7.941077 5.817032 3.775280 2.478486 36 37 38 39 40 36 H 0.000000 37 H 2.312303 0.000000 38 H 4.718115 2.457900 0.000000 39 H 6.314286 4.963113 4.309580 0.000000 40 H 4.774903 4.304867 4.962513 2.472704 0.000000 41 H 8.264016 8.879933 10.168115 7.394697 5.490553 42 H 11.135624 12.311106 13.991641 11.634343 9.544174 43 H 9.761320 11.224532 13.196687 11.592471 9.279394 44 H 6.057439 7.154206 9.107126 8.328012 6.130259 45 H 4.869585 5.584787 7.396535 6.696276 4.618294 46 H 5.836908 6.910489 8.490309 6.415840 4.083135 47 H 5.385174 6.977437 8.879676 7.568165 5.183566 48 H 6.721894 8.139446 9.955494 8.124235 5.739892 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959397 2.528043 0.000000 44 H 4.499333 6.013268 4.549916 0.000000 45 H 4.589529 7.220585 6.101668 1.771268 0.000000 46 H 3.520959 6.412225 6.072750 4.786886 4.433921 47 H 4.921200 6.894738 6.003532 4.925196 4.845156 48 H 3.581126 5.153610 4.560975 4.435366 4.759827 46 47 48 46 H 0.000000 47 H 1.774915 0.000000 48 H 1.774199 1.770378 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): 0.2271359 0.0712720 0.0647941 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 3103.2022766817 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000241 -0.000106 0.000138 Rot= 1.000000 0.000005 -0.000002 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 7.22D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3690 3597. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3675 3569. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000066 0.000000192 0.000000466 2 9 -0.000000485 0.000001839 0.000002479 3 9 -0.000001873 0.000000215 0.000000470 4 8 0.000000307 0.000000399 0.000000873 5 7 0.000002416 -0.000006012 0.000002652 6 7 -0.000004109 0.000003839 0.000003408 7 7 -0.000000777 0.000000844 0.000008472 8 7 0.000001619 -0.000001184 -0.000002533 9 7 0.000000695 -0.000003241 -0.000000399 10 6 0.000009932 -0.000001464 -0.000008857 11 6 -0.000001428 -0.000001771 -0.000005284 12 6 0.000001807 0.000005012 -0.000001290 13 6 -0.000001702 -0.000003335 0.000003672 14 6 0.000003969 0.000004756 -0.000000869 15 6 -0.000002505 -0.000001478 -0.000001579 16 6 -0.000003434 0.000003014 0.000001149 17 6 0.000002182 0.000000751 0.000002784 18 6 -0.000002944 -0.000000374 0.000002918 19 6 -0.000002889 -0.000000604 -0.000003233 20 6 -0.000000859 0.000000395 -0.000002012 21 6 -0.000000154 -0.000001577 0.000002643 22 6 -0.000003262 0.000000371 0.000000391 23 6 0.000002603 -0.000002854 -0.000000838 24 6 -0.000000567 -0.000001473 -0.000001204 25 6 0.000001190 -0.000000411 -0.000002064 26 6 0.000001668 -0.000000470 -0.000002211 27 6 -0.000001782 -0.000000202 0.000001234 28 6 0.000000708 0.000000853 -0.000003347 29 6 -0.000000004 0.000000466 0.000000515 30 6 -0.000001556 0.000001774 0.000001573 31 6 0.000000688 0.000000807 -0.000003026 32 1 0.000000927 -0.000002554 0.000000398 33 1 0.000003050 0.000000206 0.000001219 34 1 -0.000003658 0.000000909 -0.000002415 35 1 0.000001067 0.000000398 0.000000464 36 1 0.000000339 0.000001260 -0.000000339 37 1 0.000001437 -0.000000971 -0.000000240 38 1 0.000000267 -0.000000964 -0.000001013 39 1 -0.000001080 -0.000001495 -0.000001384 40 1 -0.000000460 -0.000001392 0.000000626 41 1 -0.000000964 0.000000128 -0.000000068 42 1 -0.000000149 0.000000697 0.000000848 43 1 0.000000683 0.000001261 0.000001527 44 1 0.000001400 -0.000000333 0.000002625 45 1 -0.000000263 -0.000000876 -0.000000442 46 1 -0.000001351 0.000001013 -0.000000136 47 1 0.000000216 0.000003066 0.000000287 48 1 -0.000000849 0.000000572 0.000001088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009932 RMS 0.000002318 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 0.000006369 RMS 0.000001130 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= -4.35D-09 DEPred=-4.69D-09 R= 9.27D-01 Trust test= 9.27D-01 RLast= 1.61D-03 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00176 0.00229 0.00279 0.00382 0.00753 Eigenvalues --- 0.00903 0.01046 0.01248 0.01528 0.01567 Eigenvalues --- 0.01738 0.01815 0.01931 0.02012 0.02021 Eigenvalues --- 0.02084 0.02092 0.02117 0.02126 0.02129 Eigenvalues --- 0.02130 0.02161 0.02162 0.02167 0.02188 Eigenvalues --- 0.02192 0.02194 0.02215 0.02225 0.02231 Eigenvalues --- 0.02286 0.02428 0.02442 0.02885 0.03364 Eigenvalues --- 0.04322 0.04497 0.04731 0.05100 0.05435 Eigenvalues --- 0.05512 0.05562 0.05925 0.06530 0.06689 Eigenvalues --- 0.07301 0.08262 0.08398 0.09710 0.12706 Eigenvalues --- 0.15468 0.15822 0.15946 0.15989 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16118 0.16130 0.17070 0.18176 Eigenvalues --- 0.18743 0.19088 0.20451 0.21972 0.22045 Eigenvalues --- 0.22277 0.22821 0.23064 0.23148 0.23658 Eigenvalues --- 0.23823 0.24086 0.24709 0.24748 0.24988 Eigenvalues --- 0.25001 0.25028 0.25128 0.25777 0.26349 Eigenvalues --- 0.26748 0.28208 0.28665 0.29042 0.30043 Eigenvalues --- 0.30986 0.31983 0.33403 0.34371 0.34469 Eigenvalues --- 0.34525 0.34812 0.34918 0.35180 0.35326 Eigenvalues --- 0.35358 0.35387 0.35430 0.35456 0.35482 Eigenvalues --- 0.35674 0.35820 0.35935 0.36025 0.36686 Eigenvalues --- 0.36994 0.38173 0.40694 0.41216 0.41866 Eigenvalues --- 0.42422 0.42944 0.44783 0.45150 0.45734 Eigenvalues --- 0.46051 0.46174 0.46323 0.46581 0.47102 Eigenvalues --- 0.47441 0.48183 0.48605 0.49981 0.50764 Eigenvalues --- 0.51326 0.51881 0.53098 0.54124 0.58612 Eigenvalues --- 0.62531 0.63098 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.98152306D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.78493 0.42510 -0.18231 -0.04642 0.01871 Iteration 1 RMS(Cart)= 0.00009494 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57845 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R5 2.67028 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50377 0.00000 0.00000 0.00001 0.00000 2.50377 R11 2.57703 0.00000 0.00000 -0.00001 -0.00001 2.57703 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61972 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19983 0.00000 0.00000 0.00000 0.00000 2.19983 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04193 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95370 0.00000 0.00000 0.00000 0.00000 2.95370 R19 2.06086 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97937 0.00000 0.00000 -0.00001 -0.00001 2.97936 R22 2.89499 0.00000 0.00000 0.00001 0.00001 2.89500 R23 2.91585 0.00000 0.00000 0.00001 0.00001 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 -0.00001 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65817 0.00000 0.00000 0.00000 0.00000 2.65817 R34 2.65679 0.00000 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0.00001 -0.00993 D106 3.12975 0.00000 0.00000 0.00001 0.00000 3.12976 D107 -3.13884 0.00000 0.00001 0.00000 0.00000 -3.13884 D108 0.00085 0.00000 -0.00001 0.00000 0.00000 0.00085 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D111 0.00040 0.00000 0.00000 0.00001 0.00001 0.00041 D112 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 -0.00001 0.00000 0.00008 D115 0.00064 0.00000 -0.00001 0.00001 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00005 D118 -3.14092 0.00000 0.00000 -0.00001 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 -0.00001 0.00001 0.00000 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 -0.00001 0.00001 0.00000 -0.00328 D124 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000561 0.000006 NO RMS Displacement 0.000095 0.000004 NO Predicted change in Energy=-1.555350D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978134 7.974805 6.703304 2 9 0 -2.001024 10.820102 2.785384 3 9 0 2.379443 9.353050 -0.091250 4 8 0 1.104249 8.429287 4.460009 5 7 0 1.122231 11.238645 5.082355 6 7 0 2.151809 10.963014 5.929880 7 7 0 2.681878 12.705610 4.573925 8 7 0 -0.489150 7.369649 6.503285 9 7 0 3.757983 4.172356 12.012861 10 6 0 3.055529 11.867607 5.582798 11 6 0 1.461546 12.276636 4.286428 12 6 0 -0.097857 10.448652 5.106130 13 6 0 -0.043796 9.199629 4.168000 14 6 0 -1.346267 8.335972 4.376238 15 6 0 -1.367721 7.103177 3.448542 16 6 0 -1.469789 7.886870 5.813497 17 6 0 -2.190676 7.267020 8.067739 18 6 0 -0.869435 7.017526 7.789062 19 6 0 2.975936 4.656686 11.299446 20 6 0 0.119493 6.418430 8.702974 21 6 0 -0.123690 6.333265 10.085819 22 6 0 0.805668 5.755141 10.939088 23 6 0 2.012682 5.251761 10.422403 24 6 0 2.270799 5.338367 9.044003 25 6 0 1.331892 5.915871 8.198871 26 6 0 0.074523 9.649268 2.708291 27 6 0 1.188553 9.290314 1.941012 28 6 0 1.290389 9.716797 0.622830 29 6 0 0.319018 10.499827 0.012709 30 6 0 -0.796908 10.865764 0.764613 31 6 0 -0.895942 10.438930 2.081642 32 1 0 4.014439 11.929235 6.079142 33 1 0 0.799209 12.682153 3.535141 34 1 0 0.940171 7.994649 5.320480 35 1 0 -2.206342 8.967419 4.141039 36 1 0 -2.741354 7.060339 8.973245 37 1 0 -1.039339 6.736434 10.504455 38 1 0 0.608239 5.697723 12.003721 39 1 0 3.201175 4.951251 8.643371 40 1 0 1.529902 5.974550 7.135412 41 1 0 1.968041 8.681292 2.378690 42 1 0 0.435004 10.812265 -1.018546 43 1 0 -1.588663 11.475103 0.343967 44 1 0 -0.933559 11.092686 4.830202 45 1 0 -0.234089 10.124279 6.137988 46 1 0 -0.485634 6.482770 3.620939 47 1 0 -2.260358 6.501637 3.638794 48 1 0 -1.379435 7.409197 2.400026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939692 0.000000 3 F 8.761801 5.442036 0.000000 4 O 4.680255 4.261818 4.815954 0.000000 5 N 5.485720 3.899485 5.648207 2.877522 0.000000 6 N 5.986977 5.210980 6.236811 3.110897 1.361728 7 N 7.677923 5.355707 5.752824 4.559477 2.200678 8 N 2.569292 5.292843 7.459933 2.799417 4.425463 9 N 9.382179 12.747746 13.238182 9.066937 10.242634 10 C 7.267360 5.872948 6.242989 4.109768 2.093723 11 C 6.637605 4.045246 5.343590 3.867802 1.351318 12 C 4.119087 3.024217 5.860898 2.437288 1.453709 13 C 4.066732 2.892802 4.902737 1.413048 2.520566 14 C 2.865077 3.021660 5.905406 2.453723 3.875255 15 C 3.734521 3.828366 5.624348 2.981991 5.096205 16 C 1.753452 4.249180 7.199466 2.958348 4.299713 17 C 1.727059 6.368959 9.581577 5.022262 5.971740 18 C 2.557707 6.385677 8.837941 4.119599 5.395447 19 C 8.221033 11.629578 12.335299 8.032038 9.241787 20 C 4.002034 7.673929 9.542418 4.797504 6.111370 21 C 4.720584 8.772255 10.906765 6.127878 7.116862 22 C 6.098027 10.000712 11.708547 7.015602 8.029343 23 C 6.793741 10.268415 11.291235 6.817043 8.071667 24 C 6.323052 9.352445 9.979095 5.650454 7.199108 25 C 5.005223 8.029051 9.035357 4.510895 6.171593 26 C 5.299309 2.384259 3.638383 2.370064 3.043023 27 C 6.463070 3.636842 2.356320 2.663422 3.697084 28 C 7.630661 4.089905 1.352132 4.051700 4.715047 29 C 7.874707 3.629449 2.360351 4.968118 5.185780 30 C 6.955821 2.352763 3.620775 4.817340 4.739729 31 C 5.636240 1.364460 4.077835 3.700819 3.703627 32 H 8.057492 6.947288 6.883580 4.831194 3.136138 33 H 6.816502 3.445384 5.170182 4.362947 2.140545 34 H 4.155203 4.802138 5.762254 0.977876 3.257815 35 H 2.854146 2.304863 6.252232 3.369175 4.138109 36 H 2.458647 7.278292 10.660401 6.085391 6.893806 37 H 4.443111 8.785513 11.436945 6.632952 7.371666 38 H 6.792761 10.863921 12.758797 8.038349 8.880952 39 H 7.147699 9.788887 9.815533 5.830467 7.518921 40 H 4.950771 7.407399 8.022508 3.655776 5.664975 41 H 6.608030 4.526962 2.592511 2.267494 3.816445 42 H 8.906607 4.517098 2.601928 6.011741 6.154273 43 H 7.390797 2.561168 4.520884 5.785376 5.464172 44 H 4.172526 2.322728 6.182476 3.373930 2.076333 45 H 3.531233 3.853075 6.799173 2.734916 2.048359 46 H 4.235529 4.669798 5.497956 2.649660 5.228702 47 H 3.475147 4.409615 6.600874 3.963686 5.997085 48 H 4.625360 3.488431 4.910620 3.384199 5.302632 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496191 6.500026 0.000000 9 N 9.257186 11.371552 7.656125 0.000000 10 C 1.324938 1.363704 5.800316 10.052663 0.000000 11 C 2.214272 1.325097 5.726971 11.430256 2.094913 12 C 2.450333 3.619949 3.403735 10.097640 3.490628 13 C 3.321812 4.459369 3.000121 10.063243 4.327305 14 C 4.642381 5.946324 2.488525 10.084993 5.770965 15 C 5.782948 7.003785 3.189726 10.402409 6.842513 16 C 4.753123 6.480211 1.305748 8.919604 6.031417 17 C 6.089991 8.094861 2.313707 7.779941 7.406956 18 C 5.305785 7.436614 1.386301 6.881022 6.617871 19 C 8.323533 10.493059 6.509236 1.164102 9.202379 20 C 5.698561 7.946288 2.472629 5.407292 6.931762 21 C 6.624523 8.880257 3.747293 4.842561 7.811118 22 C 7.350252 9.609603 4.894848 3.517721 8.432909 23 C 7.267774 9.498020 5.109217 2.596294 8.263094 24 C 6.430286 8.627100 4.265991 3.519292 7.431468 25 C 5.594126 7.814298 2.881784 4.844820 6.725914 26 C 4.052121 4.429460 4.462776 11.407869 4.697894 27 C 4.431350 4.563606 5.226660 11.586096 4.836388 28 C 5.519048 5.145911 6.576901 12.905916 5.687090 29 C 6.211810 5.590463 7.251119 13.995250 6.354936 30 C 5.948477 5.477028 6.726804 13.858998 6.249789 31 C 4.936841 4.914277 5.397861 12.631631 5.469309 32 H 2.103628 2.155030 6.422776 9.769544 1.081510 33 H 3.243416 2.150364 6.220326 12.371044 3.153945 34 H 3.263530 5.077799 1.957706 8.205971 4.420786 35 H 5.116233 6.168967 3.328937 10.978679 6.178757 36 H 6.959597 8.979674 3.356903 7.734410 8.258862 37 H 6.998153 9.200527 4.088157 5.644828 8.204851 38 H 8.185196 10.421723 5.852725 3.499673 9.234984 39 H 6.678735 8.772693 4.903786 3.502881 7.564674 40 H 5.169608 7.293520 2.534257 5.657009 6.282218 41 H 4.225042 4.639370 4.976995 10.786642 4.647746 42 H 7.158964 6.317352 8.323678 14.998271 7.180434 43 H 6.742091 6.135488 7.483374 14.767526 7.011984 44 H 3.278049 3.967189 4.105814 11.022346 4.132763 45 H 2.537577 4.196716 2.790428 9.266940 3.764174 46 H 5.688577 7.047344 3.015707 9.683525 6.736854 47 H 6.679834 7.986829 3.477920 10.572179 7.799451 48 H 6.128555 7.019409 4.198918 11.369996 7.048147 11 12 13 14 15 11 C 0.000000 12 C 2.538735 0.000000 13 C 3.427543 1.563033 0.000000 14 C 4.839496 2.560213 1.576610 0.000000 15 C 5.955795 3.943648 2.581765 1.543005 0.000000 16 C 5.494972 2.990868 2.542529 1.510849 2.493513 17 C 7.261769 4.824293 4.853045 3.934827 4.694793 18 C 6.734995 4.423356 4.307592 3.689585 4.369868 19 C 10.466110 9.019548 8.978566 8.952619 9.299966 20 C 7.458255 5.406220 5.322380 4.954398 5.503612 21 C 8.453968 6.460215 6.575942 6.172912 6.796604 22 C 9.339056 7.541140 7.644196 7.373094 7.915119 23 C 9.343598 7.728183 7.676740 7.573045 7.968037 24 C 8.451568 6.872583 6.636423 6.622449 6.903809 25 C 7.468826 5.670568 5.378058 5.257561 5.591354 26 C 3.364136 2.533449 1.531967 2.554494 3.018381 27 C 3.807049 3.607572 2.546837 3.642308 3.686563 28 C 4.472586 4.750034 3.823054 4.790272 4.677735 29 C 4.767294 5.110709 4.369049 5.147410 5.117350 30 C 4.415241 4.417174 3.863447 4.443589 4.656862 31 C 3.714297 3.128029 2.571947 3.144900 3.635689 32 H 3.138753 4.477707 5.250951 6.674474 7.692759 33 H 1.080540 2.874241 3.638563 4.919330 5.985655 34 H 4.435821 2.673122 1.936073 2.497177 3.102457 35 H 4.942212 2.751574 2.175145 1.092599 2.158295 36 H 8.175597 5.781290 5.911325 4.970511 5.693070 37 H 8.695523 6.618826 6.870888 6.340959 7.073065 38 H 10.176780 8.405157 8.607382 8.304152 8.892177 39 H 8.698881 7.322370 6.971908 7.095349 7.245126 40 H 6.916479 5.175440 4.656522 4.632678 4.823177 41 H 4.101524 3.851029 2.741859 3.885111 3.842179 42 H 5.598296 6.158556 5.452531 6.197471 6.079640 43 H 5.048686 5.094537 4.710374 5.115869 5.366651 44 H 2.726529 1.090556 2.194050 2.824161 4.244251 45 H 3.306976 1.090186 2.184501 2.745678 4.200631 46 H 6.148437 4.252575 2.806390 2.178422 1.092109 47 H 6.900914 4.733753 3.531624 2.178111 1.093090 48 H 5.943203 4.266584 2.848739 2.182986 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.446528 0.000000 18 C 2.240321 1.373166 0.000000 19 C 7.764934 6.629604 5.716926 0.000000 20 C 3.609877 2.541753 1.473815 4.243192 0.000000 21 C 4.741140 3.035948 2.509869 3.727128 1.406645 22 C 5.999471 4.416843 3.784475 2.458968 2.431254 23 C 6.349285 5.222446 4.284742 1.432192 2.811000 24 C 5.560849 4.957576 3.775649 2.459457 2.431246 25 C 4.174238 3.775088 2.495482 3.728537 1.405915 26 C 3.890148 6.287282 5.799255 10.351426 6.810034 27 C 4.902303 7.283522 6.603073 10.594599 7.423930 28 C 6.157129 8.575890 7.956494 11.934653 8.805620 29 C 6.608821 9.035105 8.602936 12.984296 9.603037 30 C 5.900662 8.260097 8.009811 12.797254 9.145280 31 C 4.557308 6.897152 6.654424 11.549619 7.812654 32 H 6.818214 8.012130 7.134490 9.012217 7.240447 33 H 5.773560 7.668606 7.277927 11.376762 8.148788 34 H 2.462233 4.228367 3.212996 7.143835 3.820896 35 H 2.123020 4.279086 4.347122 9.832660 5.719974 36 H 3.504859 1.079771 2.215446 6.623908 2.944408 37 H 4.849110 2.746758 2.735185 4.591274 2.165491 38 H 6.886903 5.078245 4.657118 2.680625 3.413682 39 H 6.200318 5.896287 4.644265 2.681835 3.413639 40 H 3.795072 4.047520 2.696642 4.600756 2.154886 41 H 4.924193 7.187515 6.331786 9.838353 6.966652 42 H 7.672222 10.100670 9.678614 14.002872 10.673016 43 H 6.542577 8.816294 8.707280 13.687545 9.917698 44 H 3.395830 5.166982 5.036456 9.927606 6.160839 45 H 2.576480 3.964354 3.575140 8.175542 4.520785 46 H 2.783410 4.826619 4.219777 8.618383 5.118340 47 H 2.696888 4.495133 4.407441 9.460878 5.596118 48 H 3.447916 5.727242 5.427266 10.283251 6.554049 21 22 23 24 25 21 C 0.000000 22 C 1.387804 0.000000 23 C 2.418063 1.406143 0.000000 24 C 2.794419 2.431390 1.405031 0.000000 25 C 2.419402 2.794912 2.418390 1.388994 0.000000 26 C 8.090926 9.134814 9.088568 7.971747 6.757640 27 C 8.763789 9.675196 9.429904 8.200099 7.111133 28 C 10.148698 11.061413 10.793049 9.541908 8.476153 29 C 10.909802 11.922023 11.780171 10.583685 9.436727 30 C 10.386609 11.498115 11.518843 10.416873 9.181581 31 C 9.028827 10.163056 10.243785 9.193393 7.927282 32 H 8.030720 8.487328 8.213381 7.434396 6.917360 33 H 9.169052 10.139131 10.203805 9.297545 8.235090 34 H 5.157563 6.049979 5.890954 4.763511 3.572100 35 H 6.827636 8.099654 8.429817 7.566629 6.188461 36 H 2.935749 4.260217 5.288845 5.300177 4.301255 37 H 1.084534 2.134454 3.394970 3.878727 3.407605 38 H 2.148949 1.084305 2.161460 3.413674 3.879194 39 H 3.878833 3.413943 2.160504 1.084418 2.149951 40 H 3.401168 3.878222 3.399972 2.143916 1.083327 41 H 8.323966 9.121068 8.744427 7.462788 6.475087 42 H 11.986680 12.988337 12.818096 11.601233 10.475679 43 H 11.112530 12.276293 12.380410 11.324558 10.056551 44 H 7.136490 8.296552 8.606361 7.818965 6.578724 45 H 5.474427 6.574270 6.866268 6.133869 4.940672 46 H 6.476730 7.466741 7.349618 6.190090 4.958049 47 H 6.793955 7.953117 8.114088 7.148487 5.834525 48 H 7.861676 8.968063 8.973268 7.858434 6.573274 26 27 28 29 30 26 C 0.000000 27 C 1.399510 0.000000 28 C 2.414961 1.389195 0.000000 29 C 2.837145 2.436671 1.388864 0.000000 30 C 2.452985 2.794282 2.386846 1.394475 0.000000 31 C 1.399306 2.384159 2.725739 2.400067 1.388005 32 H 5.664258 5.663361 6.487424 7.245754 7.247361 33 H 3.226025 3.767945 4.185230 4.171409 3.677319 34 H 3.211019 3.627843 5.015612 5.902049 5.658327 35 H 2.778494 4.058287 5.016622 5.076301 4.121950 36 H 7.340393 8.358783 9.645784 10.074084 9.254392 37 H 8.396753 9.209688 10.580960 11.228757 10.581808 38 H 10.114573 10.700541 12.088961 12.920070 12.449925 39 H 8.189780 8.234059 9.523162 10.657478 10.632072 40 H 5.934735 6.171920 7.515019 8.525097 8.362123 41 H 2.151982 1.081699 2.148145 3.409430 3.875836 42 H 3.920691 3.412206 2.150778 1.083770 2.167977 43 H 3.419048 3.877729 3.385018 2.167981 1.084027 44 H 2.757207 4.012396 4.953888 5.012851 4.074209 45 H 3.476161 4.509325 5.736466 6.161656 5.453413 46 H 3.342666 3.675236 4.754140 5.459261 5.240813 47 H 4.028038 4.749123 5.660486 5.982240 5.426620 48 H 2.688298 3.216187 3.951127 4.258641 3.868045 31 32 33 34 35 31 C 0.000000 32 H 6.504834 0.000000 33 H 3.165162 4.168517 0.000000 34 H 4.453751 5.050511 5.017968 0.000000 35 H 2.850195 7.157284 4.816606 3.498272 0.000000 36 H 7.893961 8.816050 8.585648 5.269655 5.222395 37 H 9.201783 8.490539 9.343617 5.689918 6.843409 38 H 11.099066 9.248491 10.978870 7.074727 8.968531 39 H 9.484581 7.478565 9.572372 5.041430 8.101965 40 H 7.166310 6.538112 7.647732 2.778950 5.646508 41 H 3.373415 5.332000 4.325556 3.190944 4.540178 42 H 3.394401 8.027275 4.936110 6.955386 6.082884 43 H 2.138464 8.030767 4.164431 6.578316 4.592142 44 H 2.825491 5.171301 2.684414 3.653638 2.571319 45 H 4.122014 4.616419 3.792787 2.565644 3.035772 46 H 4.264855 7.480469 6.331709 2.684612 3.066728 47 H 4.448441 8.647959 6.897135 3.911590 2.516992 48 H 3.084545 7.941066 5.817134 3.775233 2.478500 36 37 38 39 40 36 H 0.000000 37 H 2.312222 0.000000 38 H 4.718081 2.457892 0.000000 39 H 6.314326 4.963111 4.309581 0.000000 40 H 4.774955 4.304871 4.962512 2.472697 0.000000 41 H 8.264021 8.880026 10.168184 7.394596 5.490430 42 H 11.135622 12.311199 13.991711 11.634252 9.544072 43 H 9.761315 11.224627 13.196756 11.592381 9.279292 44 H 6.057454 7.154387 9.107257 8.327875 6.130085 45 H 4.869578 5.584976 7.396671 6.696133 4.618092 46 H 5.836869 6.910407 8.490224 6.415835 4.083160 47 H 5.385153 6.977342 8.879591 7.568211 5.183650 48 H 6.721885 8.139413 9.955449 8.124213 5.739890 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959397 2.528048 0.000000 44 H 4.499335 6.013274 4.549913 0.000000 45 H 4.589543 7.220594 6.101661 1.771263 0.000000 46 H 3.520967 6.412248 6.072776 4.786886 4.433893 47 H 4.921191 6.894730 6.003534 4.925198 4.845129 48 H 3.581101 5.153610 4.561003 4.435387 4.759817 46 47 48 46 H 0.000000 47 H 1.774914 0.000000 48 H 1.774197 1.770377 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): 0.2271345 0.0712720 0.0647940 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 3103.2004033945 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000120 -0.000017 0.000033 Rot= 1.000000 0.000001 -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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3677. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2757 2612. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3677. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3310 3025. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000968 0.000001009 0.000000904 2 9 -0.000000007 0.000001646 0.000001747 3 9 -0.000001754 0.000000227 0.000000474 4 8 0.000000676 0.000000733 0.000001324 5 7 0.000002490 -0.000001667 0.000003279 6 7 0.000000491 -0.000005727 -0.000003188 7 7 0.000004642 -0.000005541 -0.000002936 8 7 0.000001563 -0.000001032 -0.000000853 9 7 0.000000954 -0.000003244 -0.000000342 10 6 -0.000000809 0.000007057 0.000002653 11 6 -0.000000463 0.000001763 -0.000000317 12 6 0.000001212 0.000003547 -0.000000194 13 6 -0.000000811 -0.000001789 0.000001164 14 6 0.000001354 0.000002752 -0.000000837 15 6 -0.000001145 -0.000000605 -0.000000828 16 6 -0.000004180 0.000001550 0.000000537 17 6 0.000001399 0.000000394 0.000001617 18 6 -0.000001795 0.000000147 0.000001581 19 6 -0.000003022 -0.000000712 -0.000003059 20 6 -0.000000485 0.000000016 -0.000001463 21 6 -0.000000186 -0.000001036 0.000001258 22 6 -0.000001586 -0.000000367 0.000000569 23 6 0.000001611 -0.000002336 -0.000000977 24 6 0.000000027 -0.000001784 -0.000000796 25 6 -0.000000114 -0.000000229 -0.000001251 26 6 0.000000716 0.000000257 -0.000000653 27 6 -0.000001634 0.000000387 0.000001105 28 6 0.000000967 0.000000299 -0.000002679 29 6 -0.000000535 0.000000727 0.000001101 30 6 -0.000000976 0.000001625 0.000000849 31 6 0.000000484 0.000000886 -0.000001213 32 1 0.000000982 -0.000002551 -0.000000105 33 1 0.000002059 0.000000033 0.000001166 34 1 -0.000001112 -0.000000052 -0.000002024 35 1 0.000000569 0.000000492 0.000000582 36 1 0.000000008 0.000001199 -0.000000066 37 1 0.000000981 -0.000000747 -0.000000165 38 1 0.000000255 -0.000001034 -0.000001055 39 1 -0.000001237 -0.000001491 -0.000001274 40 1 -0.000000650 -0.000001140 -0.000000036 41 1 -0.000000663 -0.000000409 -0.000000205 42 1 -0.000000247 0.000000804 0.000000488 43 1 0.000000611 0.000001351 0.000001148 44 1 0.000001017 0.000000137 0.000002224 45 1 0.000000859 -0.000000333 -0.000000282 46 1 -0.000001763 0.000001069 -0.000000271 47 1 -0.000000635 0.000002545 0.000000378 48 1 -0.000001082 0.000001175 0.000000922 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007057 RMS 0.000001666 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 0.000003704 RMS 0.000000682 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= -1.06D-09 DEPred=-1.56D-09 R= 6.79D-01 Trust test= 6.79D-01 RLast= 4.04D-04 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00171 0.00230 0.00277 0.00383 0.00738 Eigenvalues --- 0.00903 0.00986 0.01226 0.01516 0.01568 Eigenvalues --- 0.01738 0.01813 0.01902 0.02013 0.02020 Eigenvalues --- 0.02083 0.02091 0.02115 0.02128 0.02129 Eigenvalues --- 0.02134 0.02159 0.02161 0.02166 0.02188 Eigenvalues --- 0.02194 0.02207 0.02215 0.02226 0.02233 Eigenvalues --- 0.02288 0.02432 0.02446 0.03012 0.04302 Eigenvalues --- 0.04471 0.04755 0.05095 0.05385 0.05519 Eigenvalues --- 0.05556 0.05913 0.06321 0.06532 0.06748 Eigenvalues --- 0.07375 0.08265 0.08527 0.09695 0.12615 Eigenvalues --- 0.15199 0.15791 0.15940 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16008 Eigenvalues --- 0.16022 0.16072 0.16197 0.17045 0.18167 Eigenvalues --- 0.18806 0.19084 0.20121 0.21998 0.22221 Eigenvalues --- 0.22319 0.22834 0.23001 0.23147 0.23667 Eigenvalues --- 0.23759 0.24067 0.24695 0.24752 0.24969 Eigenvalues --- 0.25004 0.25054 0.25111 0.25773 0.26382 Eigenvalues --- 0.26737 0.28179 0.28697 0.29056 0.29833 Eigenvalues --- 0.31091 0.31962 0.33098 0.34332 0.34472 Eigenvalues --- 0.34529 0.34802 0.34911 0.35164 0.35326 Eigenvalues --- 0.35366 0.35386 0.35420 0.35465 0.35478 Eigenvalues --- 0.35667 0.35814 0.35938 0.35971 0.36700 Eigenvalues --- 0.37033 0.38350 0.40714 0.41208 0.41866 Eigenvalues --- 0.42434 0.42829 0.44788 0.45091 0.45745 Eigenvalues --- 0.45901 0.46115 0.46263 0.46604 0.47040 Eigenvalues --- 0.47442 0.48150 0.48521 0.49849 0.50936 Eigenvalues --- 0.51443 0.51830 0.53002 0.54133 0.58577 Eigenvalues --- 0.62400 0.63484 1.25910 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.15580119D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.79158 0.24324 -0.05654 0.00629 0.01544 Iteration 1 RMS(Cart)= 0.00005904 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50377 0.00000 0.00000 0.00000 0.00000 2.50377 R11 2.57703 0.00000 0.00000 -0.00001 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00001 0.00000 2.61973 R15 2.19983 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95370 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97936 0.00000 0.00000 -0.00001 -0.00001 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00001 0.00001 2.85510 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65817 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65679 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62257 0.00000 0.00000 0.00000 0.00000 2.62257 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86275 0.00000 0.00001 -0.00002 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-3.11776 D88 0.01477 0.00000 0.00000 -0.00001 0.00000 0.01477 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D91 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13172 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D99 3.13819 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.01148 0.00000 0.00000 -0.00001 0.00000 0.01147 D103 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -0.00993 0.00000 0.00000 0.00001 0.00001 -0.00992 D106 3.12976 0.00000 0.00000 0.00000 0.00000 3.12976 D107 -3.13884 0.00000 0.00000 0.00001 0.00000 -3.13884 D108 0.00085 0.00000 0.00000 -0.00001 0.00000 0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 -0.00001 -0.00001 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00329 D124 3.14018 0.00000 0.00000 0.00001 0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-6.290903D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.974855 6.703327 2 9 0 -2.001010 10.820115 2.785401 3 9 0 2.379395 9.352997 -0.091294 4 8 0 1.104265 8.429312 4.460019 5 7 0 1.122249 11.238666 5.082341 6 7 0 2.151807 10.963067 5.929898 7 7 0 2.681908 12.705609 4.573888 8 7 0 -0.489146 7.369662 6.503299 9 7 0 3.757960 4.172292 12.012854 10 6 0 3.055521 11.867671 5.582825 11 6 0 1.461580 12.276628 4.286381 12 6 0 -0.097844 10.448682 5.106115 13 6 0 -0.043781 9.199646 4.168000 14 6 0 -1.346247 8.335992 4.376249 15 6 0 -1.367699 7.103183 3.448569 16 6 0 -1.469778 7.886902 5.813515 17 6 0 -2.190667 7.267055 8.067760 18 6 0 -0.869432 7.017542 7.789079 19 6 0 2.975917 4.656635 11.299443 20 6 0 0.119491 6.418428 8.702984 21 6 0 -0.123733 6.333166 10.085818 22 6 0 0.805619 5.755029 10.939082 23 6 0 2.012671 5.251727 10.422405 24 6 0 2.270828 5.338426 9.044019 25 6 0 1.331926 5.915945 8.198891 26 6 0 0.074526 9.649265 2.708282 27 6 0 1.188538 9.290292 1.940989 28 6 0 1.290356 9.716759 0.622799 29 6 0 0.318981 10.499790 0.012687 30 6 0 -0.796931 10.865743 0.764605 31 6 0 -0.895946 10.438923 2.081638 32 1 0 4.014416 11.929319 6.079196 33 1 0 0.799268 12.682113 3.535056 34 1 0 0.940160 7.994665 5.320481 35 1 0 -2.206319 8.967436 4.141036 36 1 0 -2.741347 7.060386 8.973267 37 1 0 -1.039413 6.736267 10.504449 38 1 0 0.608157 5.697538 12.003704 39 1 0 3.201231 4.951372 8.643392 40 1 0 1.529970 5.974692 7.135443 41 1 0 1.968030 8.681272 2.378664 42 1 0 0.434954 10.812216 -1.018573 43 1 0 -1.588688 11.475085 0.343967 44 1 0 -0.933542 11.092716 4.830181 45 1 0 -0.234086 10.124316 6.137973 46 1 0 -0.485620 6.482771 3.620989 47 1 0 -2.260344 6.501658 3.638820 48 1 0 -1.379395 7.409185 2.400048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939676 0.000000 3 F 8.761798 5.442036 0.000000 4 O 4.680258 4.261810 4.815974 0.000000 5 N 5.485715 3.899470 5.648244 2.877512 0.000000 6 N 5.986964 5.210968 6.236896 3.110916 1.361726 7 N 7.677919 5.355697 5.752864 4.559456 2.200678 8 N 2.569290 5.292837 7.459947 2.799430 4.425484 9 N 9.382180 12.747751 13.238222 9.066952 10.242686 10 C 7.267348 5.872943 6.243105 4.109794 2.093722 11 C 6.637605 4.045232 5.343598 3.867772 1.351319 12 C 4.119089 3.024189 5.860913 2.437286 1.453707 13 C 4.066735 2.892792 4.902743 1.413047 2.520564 14 C 2.865086 3.021652 5.905392 2.453718 3.875248 15 C 3.734530 3.828376 5.624323 2.981989 5.096201 16 C 1.753452 4.249167 7.199468 2.958354 4.299714 17 C 1.727060 6.368950 9.581586 5.022272 5.971753 18 C 2.557707 6.385674 8.837958 4.119613 5.395472 19 C 8.221033 11.629582 12.335336 8.032053 9.241838 20 C 4.002034 7.673928 9.542442 4.797519 6.111406 21 C 4.720582 8.772284 10.906816 6.127921 7.116964 22 C 6.098025 10.000739 11.708601 7.015641 8.029442 23 C 6.793743 10.268418 11.291270 6.817059 8.071714 24 C 6.323055 9.352422 9.979103 5.650442 7.199094 25 C 5.005228 8.029024 9.035357 4.510876 6.171564 26 C 5.299309 2.384258 3.638382 2.370071 3.043037 27 C 6.463070 3.636840 2.356321 2.663438 3.697113 28 C 7.630657 4.089906 1.352131 4.051717 4.715079 29 C 7.874696 3.629450 2.360350 4.968131 5.185805 30 C 6.955806 2.352765 3.620776 4.817348 4.739743 31 C 5.636230 1.364461 4.077834 3.700822 3.703636 32 H 8.057472 6.947285 6.883725 4.831228 3.136136 33 H 6.816514 3.445370 5.170129 4.362901 2.140548 34 H 4.155185 4.802112 5.762271 0.977876 3.257822 35 H 2.854160 2.304847 6.252204 3.369168 4.138104 36 H 2.458646 7.278279 10.660410 6.085400 6.893816 37 H 4.443107 8.785567 11.437014 6.633015 7.371813 38 H 6.792756 10.863962 12.758865 8.038401 8.881085 39 H 7.147703 9.788847 9.815521 5.830432 7.518864 40 H 4.950782 7.407349 8.022480 3.655718 5.664882 41 H 6.608034 4.526959 2.592514 2.267513 3.816474 42 H 8.906595 4.517101 2.601926 6.011754 6.154298 43 H 7.390778 2.561171 4.520885 5.785380 5.464180 44 H 4.172533 2.322698 6.182483 3.373930 2.076334 45 H 3.531221 3.853037 6.799190 2.734913 2.048360 46 H 4.235525 4.669814 5.497959 2.649666 5.228702 47 H 3.475157 4.409609 6.600838 3.963687 5.997077 48 H 4.625377 3.488459 4.910569 3.384185 5.302625 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 4.496219 6.500042 0.000000 9 N 9.257251 11.371614 7.656126 0.000000 10 C 1.324940 1.363702 5.800347 10.052738 0.000000 11 C 2.214273 1.325098 5.726986 11.430310 2.094913 12 C 2.450334 3.619945 3.403764 10.097690 3.490629 13 C 3.321828 4.459361 3.000136 10.063263 4.327327 14 C 4.642384 5.946313 2.488525 10.084991 5.770974 15 C 5.782959 7.003773 3.189709 10.402378 6.842534 16 C 4.753127 6.480209 1.305749 8.919606 6.031424 17 C 6.089995 8.094875 2.313707 7.779941 7.406960 18 C 5.305809 7.436638 1.386303 6.881023 6.617898 19 C 8.323596 10.493117 6.509237 1.164103 9.202450 20 C 5.698602 7.946324 2.472630 5.407293 6.931805 21 C 6.624631 8.880373 3.747304 4.842560 7.811232 22 C 7.350361 9.609720 4.894857 3.517721 8.433027 23 C 7.267832 9.498073 5.109220 2.596293 8.263158 24 C 6.430280 8.627076 4.265985 3.519291 7.431463 25 C 5.594102 7.814259 2.881775 4.844820 6.725892 26 C 4.052158 4.429466 4.462788 11.407891 4.697942 27 C 4.431417 4.563628 5.226674 11.586125 4.836474 28 C 5.519120 5.145945 6.576912 12.905949 5.687187 29 C 6.211865 5.590494 7.251126 13.995278 6.355013 30 C 5.948511 5.477049 6.726807 13.859020 6.249840 31 C 4.936865 4.914287 5.397865 12.631649 5.469344 32 H 2.103626 2.155031 6.422804 9.769623 1.081510 33 H 3.243416 2.150362 6.220339 12.371094 3.153943 34 H 3.263569 5.077802 1.957704 8.205997 4.420831 35 H 5.116232 6.168959 3.328942 10.978686 6.178760 36 H 6.959596 8.979687 3.356904 7.734415 8.258860 37 H 6.998303 9.200697 4.088176 5.644824 8.205009 38 H 8.185339 10.421885 5.852737 3.499673 9.235141 39 H 6.678684 8.772614 4.903775 3.502882 7.564621 40 H 5.169517 7.293406 2.534241 5.657006 6.282128 41 H 4.225118 4.639388 4.977012 10.786675 4.647841 42 H 7.159021 6.317385 8.323683 14.998301 7.180516 43 H 6.742113 6.135504 7.483373 14.767544 7.012021 44 H 3.278043 3.967189 4.105843 11.022398 4.132754 45 H 2.537575 4.196720 2.790455 9.266998 3.764172 46 H 5.688597 7.047337 3.015676 9.683475 6.736886 47 H 6.679841 7.986815 3.477903 10.572150 7.799466 48 H 6.128564 7.019392 4.198902 11.369957 7.048166 11 12 13 14 15 11 C 0.000000 12 C 2.538730 0.000000 13 C 3.427527 1.563033 0.000000 14 C 4.839481 2.560210 1.576605 0.000000 15 C 5.955777 3.943648 2.581763 1.543007 0.000000 16 C 5.494969 2.990876 2.542535 1.510852 2.493513 17 C 7.261787 4.824314 4.853057 3.934835 4.694791 18 C 6.735020 4.423389 4.307609 3.689589 4.369855 19 C 10.466161 9.019596 8.978586 8.952618 9.299936 20 C 7.458290 5.406261 5.322398 4.954400 5.503590 21 C 8.454077 6.460308 6.575992 6.172926 6.796576 22 C 9.339163 7.541229 7.644241 7.373104 7.915088 23 C 9.343646 7.728231 7.676760 7.573046 7.968010 24 C 8.451547 6.872584 6.636414 6.622439 6.903789 25 C 7.468790 5.670557 5.378043 5.257549 5.591339 26 C 3.364127 2.533453 1.531969 2.554485 3.018372 27 C 3.807048 3.607585 2.546842 3.642295 3.686542 28 C 4.472592 4.750046 3.823059 4.790259 4.677714 29 C 4.767300 5.110711 4.369050 5.147396 5.117334 30 C 4.415243 4.417168 3.863446 4.443576 4.656855 31 C 3.714294 3.128023 2.571945 3.144890 3.635686 32 H 3.138754 4.477706 5.250975 6.674483 7.692785 33 H 1.080539 2.874238 3.638533 4.919310 5.985623 34 H 4.435814 2.673126 1.936061 2.497145 3.102420 35 H 4.942202 2.751570 2.175137 1.092598 2.158294 36 H 8.175615 5.781309 5.911336 4.970518 5.693069 37 H 8.695685 6.618957 6.870961 6.340985 7.073036 38 H 10.176927 8.405269 8.607442 8.304168 8.892142 39 H 8.698811 7.322339 6.971877 7.095330 7.245108 40 H 6.916374 5.175379 4.656473 4.632657 4.823175 41 H 4.101519 3.851047 2.741864 3.885099 3.842154 42 H 5.598303 6.158558 5.452532 6.197457 6.079625 43 H 5.048686 5.094524 4.710370 5.115856 5.366649 44 H 2.726532 1.090556 2.194054 2.824165 4.244258 45 H 3.306981 1.090186 2.184496 2.745664 4.200621 46 H 6.148423 4.252579 2.806395 2.178423 1.092109 47 H 6.900893 4.733748 3.531618 2.178109 1.093089 48 H 5.943179 4.266581 2.848731 2.182989 1.092323 16 17 18 19 20 16 C 0.000000 17 C 2.446531 0.000000 18 C 2.240325 1.373165 0.000000 19 C 7.764936 6.629604 5.716926 0.000000 20 C 3.609879 2.541753 1.473814 4.243192 0.000000 21 C 4.741150 3.035938 2.509870 3.727126 1.406647 22 C 5.999479 4.416836 3.784475 2.458968 2.431255 23 C 6.349289 5.222447 4.284743 1.432191 2.811002 24 C 5.560847 4.957583 3.775650 2.459456 2.431246 25 C 4.174235 3.775097 2.495484 3.728537 1.405915 26 C 3.890150 6.287291 5.799269 10.351447 6.810051 27 C 4.902306 7.283532 6.603089 10.594628 7.423951 28 C 6.157130 8.575898 7.956508 11.934684 8.805641 29 C 6.608816 9.035105 8.602945 12.984322 9.603051 30 C 5.900653 8.260093 8.009816 12.797274 9.145289 31 C 4.557302 6.897152 6.654430 11.549636 7.812665 32 H 6.818219 8.012125 7.134509 9.012291 7.240485 33 H 5.773560 7.668635 7.277956 11.376809 8.148824 34 H 2.462213 4.228361 3.213000 7.143860 3.820910 35 H 2.123024 4.279101 4.347134 9.832667 5.719983 36 H 3.504861 1.079770 2.215447 6.623913 2.944411 37 H 4.849128 2.746739 2.735186 4.591270 2.165492 38 H 6.886914 5.078234 4.657118 2.680624 3.413683 39 H 6.200312 5.896296 4.644266 2.681835 3.413638 40 H 3.795067 4.047538 2.696647 4.600753 2.154888 41 H 4.924200 7.187530 6.331807 9.838385 6.966677 42 H 7.672215 10.100668 9.678621 14.002898 10.673030 43 H 6.542564 8.816285 8.707279 13.687561 9.917703 44 H 3.395842 5.167008 5.036491 9.927656 6.160881 45 H 2.576476 3.964370 3.575173 8.175599 4.520830 46 H 2.783401 4.826600 4.219747 8.618333 5.118299 47 H 2.696885 4.495130 4.407427 9.460849 5.596097 48 H 3.447918 5.727244 5.427255 10.283214 6.554026 21 22 23 24 25 21 C 0.000000 22 C 1.387803 0.000000 23 C 2.418062 1.406145 0.000000 24 C 2.794418 2.431390 1.405031 0.000000 25 C 2.419403 2.794913 2.418391 1.388994 0.000000 26 C 8.090974 9.134858 9.088589 7.971740 6.757627 27 C 8.763839 9.675246 9.429932 8.200099 7.111126 28 C 10.148747 11.061463 10.793078 9.541911 8.476148 29 C 10.909845 11.922067 11.780195 10.583683 9.436717 30 C 10.386648 11.498154 11.518861 10.416865 9.181566 31 C 9.028868 10.163095 10.243801 9.193382 7.927265 32 H 8.030830 8.487445 8.213445 7.434389 6.917335 33 H 9.169162 10.139237 10.203850 9.297521 8.235054 34 H 5.157604 6.050020 5.890978 4.763509 3.572087 35 H 6.827662 8.099676 8.429826 7.566623 6.188454 36 H 2.935732 4.260206 5.288851 5.300194 4.301274 37 H 1.084533 2.134450 3.394968 3.878725 3.407606 38 H 2.148948 1.084305 2.161461 3.413674 3.879194 39 H 3.878831 3.413944 2.160504 1.084418 2.149950 40 H 3.401169 3.878222 3.399971 2.143914 1.083326 41 H 8.324019 9.121121 8.744458 7.462791 6.475083 42 H 11.986722 12.988381 12.818120 11.601231 10.475670 43 H 11.112564 12.276327 12.380424 11.324546 10.056533 44 H 7.136584 8.296641 8.606411 7.818969 6.578717 45 H 5.474530 6.574367 6.866324 6.133876 4.940664 46 H 6.476678 7.466686 7.349571 6.190055 4.958019 47 H 6.793914 7.953074 8.114062 7.148482 5.834527 48 H 7.861651 8.968033 8.973235 7.858404 6.573249 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414961 1.389196 0.000000 29 C 2.837144 2.436671 1.388864 0.000000 30 C 2.452985 2.794283 2.386847 1.394476 0.000000 31 C 1.399307 2.384159 2.725738 2.400065 1.388004 32 H 5.664313 5.663462 6.487541 7.245849 7.247422 33 H 3.225985 3.767895 4.185181 4.171367 3.677289 34 H 3.211013 3.627851 5.015622 5.902050 5.658320 35 H 2.778476 4.058263 5.016594 5.076270 4.121921 36 H 7.340400 8.358792 9.645790 10.074081 9.254384 37 H 8.396823 9.209758 10.581028 11.228821 10.581868 38 H 10.114632 10.700606 12.089026 12.920130 12.449979 39 H 8.189751 8.234037 9.523144 10.657457 10.632045 40 H 5.934691 6.171882 7.514986 8.525061 8.362083 41 H 2.151980 1.081699 2.148148 3.409431 3.875837 42 H 3.920690 3.412206 2.150776 1.083769 2.167978 43 H 3.419047 3.877730 3.385019 2.167983 1.084026 44 H 2.757210 4.012404 4.953892 5.012846 4.074198 45 H 3.476161 4.509338 5.736477 6.161655 5.453402 46 H 3.342676 3.675238 4.754146 5.459273 5.240829 47 H 4.028020 4.749095 5.660453 5.982209 5.426595 48 H 2.688280 3.216143 3.951086 4.258616 3.868040 31 32 33 34 35 31 C 0.000000 32 H 6.504875 0.000000 33 H 3.165134 4.168516 0.000000 34 H 4.453739 5.050564 5.017944 0.000000 35 H 2.850171 7.157287 4.816595 3.498242 0.000000 36 H 7.893958 8.816036 8.585680 5.269651 5.222408 37 H 9.201847 8.490692 9.343782 5.689974 6.843450 38 H 11.099120 9.248648 10.979017 7.074779 8.968559 39 H 9.484551 7.478511 9.572298 5.041410 8.101949 40 H 7.166267 6.538021 7.647628 2.778895 5.646490 41 H 3.373414 5.332114 4.325503 3.190961 4.540158 42 H 3.394400 8.027377 4.936069 6.955388 6.082853 43 H 2.138463 8.030813 4.164409 6.578304 4.592114 44 H 2.825482 5.171289 2.684429 3.653638 2.571322 45 H 4.122001 4.616412 3.792799 2.565649 3.035758 46 H 4.264869 7.480507 6.331679 2.684576 3.066727 47 H 4.448422 8.647979 6.897102 3.911557 2.516983 48 H 3.084546 7.941091 5.817094 3.775188 2.478505 36 37 38 39 40 36 H 0.000000 37 H 2.312174 0.000000 38 H 4.718060 2.457888 0.000000 39 H 6.314348 4.963109 4.309582 0.000000 40 H 4.774985 4.304873 4.962512 2.472692 0.000000 41 H 8.264036 8.880098 10.168251 7.394576 5.490393 42 H 11.135618 12.311261 13.991770 11.634232 9.544039 43 H 9.761302 11.224682 13.196805 11.592352 9.279251 44 H 6.057475 7.154521 9.107372 8.327847 6.130033 45 H 4.869591 5.585118 7.396793 6.696109 4.618032 46 H 5.836851 6.910352 8.490163 6.415808 4.083153 47 H 5.385152 6.977289 8.879537 7.568218 5.183680 48 H 6.721888 8.139393 9.955416 8.124181 5.739873 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528050 0.000000 44 H 4.499347 6.013267 4.549894 0.000000 45 H 4.589563 7.220593 6.101641 1.771259 0.000000 46 H 3.520962 6.412260 6.072794 4.786896 4.433884 47 H 4.921164 6.894698 6.003513 4.925197 4.845114 48 H 3.581049 5.153586 4.561010 4.435395 4.759805 46 47 48 46 H 0.000000 47 H 1.774914 0.000000 48 H 1.774196 1.770377 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): 0.2271345 0.0712715 0.0647938 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 3103.1983230144 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000127 -0.000002 0.000015 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 6.00D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 4.18D-15 for 3680 3573. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 3680 3573. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 5 cycles NFock= 5 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 0.000000519 0.000001417 0.000000769 2 9 0.000000010 0.000001578 0.000000455 3 9 -0.000001616 0.000000171 0.000000288 4 8 0.000000025 0.000000624 0.000001788 5 7 0.000002303 -0.000000592 0.000000607 6 7 -0.000000670 -0.000001255 0.000000755 7 7 0.000002079 -0.000000684 0.000000258 8 7 0.000001344 -0.000000276 -0.000000280 9 7 0.000000334 -0.000002935 -0.000000840 10 6 0.000001307 -0.000000604 -0.000001250 11 6 0.000001959 0.000000030 -0.000000566 12 6 0.000000975 0.000001242 0.000000488 13 6 -0.000000786 0.000000194 -0.000000690 14 6 -0.000000948 0.000000839 -0.000000280 15 6 -0.000000460 0.000000246 0.000000114 16 6 -0.000003012 0.000000876 0.000000389 17 6 0.000000539 0.000001043 0.000000268 18 6 -0.000000330 0.000000041 -0.000000031 19 6 -0.000001616 -0.000001350 -0.000001996 20 6 -0.000000173 -0.000000354 -0.000000872 21 6 -0.000000047 -0.000000720 0.000000019 22 6 -0.000000473 -0.000000810 0.000000166 23 6 0.000000371 -0.000001845 -0.000001109 24 6 0.000000042 -0.000001755 -0.000000760 25 6 -0.000000694 -0.000000290 -0.000000555 26 6 0.000000238 0.000000422 0.000000362 27 6 -0.000001362 0.000000570 0.000000880 28 6 0.000000965 0.000000000 -0.000001391 29 6 -0.000000946 0.000000803 0.000001074 30 6 -0.000000461 0.000001487 0.000000509 31 6 0.000000471 0.000001304 0.000000245 32 1 0.000001329 -0.000002034 -0.000000258 33 1 0.000001308 -0.000000199 0.000000831 34 1 0.000000947 -0.000000970 -0.000001339 35 1 -0.000000063 0.000000578 0.000001018 36 1 -0.000000121 0.000001202 0.000000168 37 1 0.000000547 -0.000000523 0.000000037 38 1 0.000000225 -0.000001118 -0.000000786 39 1 -0.000001099 -0.000001613 -0.000001209 40 1 -0.000000785 -0.000000860 -0.000000521 41 1 -0.000000397 -0.000000647 -0.000000295 42 1 -0.000000381 0.000000916 0.000000249 43 1 0.000000404 0.000001522 0.000000794 44 1 0.000001114 0.000000346 0.000001679 45 1 0.000001396 -0.000000007 0.000000124 46 1 -0.000001785 0.000000815 -0.000000341 47 1 -0.000001267 0.000001765 0.000000354 48 1 -0.000001258 0.000001409 0.000000681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003012 RMS 0.000000999 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 0.000002697 RMS 0.000000448 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= -7.04D-10 DEPred=-6.29D-10 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.45D-04 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00175 0.00230 0.00288 0.00384 0.00548 Eigenvalues --- 0.00790 0.00908 0.01258 0.01518 0.01566 Eigenvalues --- 0.01739 0.01810 0.01880 0.02010 0.02021 Eigenvalues --- 0.02083 0.02091 0.02114 0.02129 0.02129 Eigenvalues --- 0.02134 0.02161 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02214 0.02225 0.02227 0.02235 Eigenvalues --- 0.02291 0.02432 0.02449 0.03051 0.04294 Eigenvalues --- 0.04463 0.04736 0.05101 0.05415 0.05519 Eigenvalues --- 0.05580 0.05926 0.06532 0.06699 0.07164 Eigenvalues --- 0.07361 0.08262 0.08540 0.09740 0.12708 Eigenvalues --- 0.15461 0.15818 0.15935 0.15986 0.15996 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16010 0.16054 0.16195 0.17200 0.18227 Eigenvalues --- 0.19084 0.19417 0.20918 0.21862 0.22130 Eigenvalues --- 0.22369 0.22889 0.23017 0.23146 0.23622 Eigenvalues --- 0.23892 0.24073 0.24708 0.24766 0.24952 Eigenvalues --- 0.25000 0.25081 0.25204 0.25772 0.26680 Eigenvalues --- 0.27276 0.28186 0.28737 0.29076 0.30062 Eigenvalues --- 0.31290 0.32070 0.34108 0.34446 0.34500 Eigenvalues --- 0.34585 0.34796 0.34926 0.35242 0.35344 Eigenvalues --- 0.35383 0.35399 0.35442 0.35476 0.35542 Eigenvalues --- 0.35662 0.35840 0.35922 0.36122 0.36795 Eigenvalues --- 0.38296 0.38502 0.40600 0.41198 0.41854 Eigenvalues --- 0.42436 0.43730 0.44788 0.45182 0.45594 Eigenvalues --- 0.45808 0.46119 0.46264 0.46848 0.47332 Eigenvalues --- 0.47447 0.48250 0.49009 0.50302 0.50927 Eigenvalues --- 0.51726 0.52024 0.52741 0.54302 0.58216 Eigenvalues --- 0.62581 0.63395 1.25779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.16834803D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.24829 -0.11018 -0.10222 -0.11303 0.07713 Iteration 1 RMS(Cart)= 0.00007139 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55516 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57328 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74710 R10 2.50377 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61974 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 -0.00001 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85510 0.00000 0.00000 0.00000 0.00000 2.85510 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78510 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62257 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86274 0.00000 -0.00001 0.00001 0.00000 1.86274 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A5 2.26244 0.00000 0.00000 0.00000 0.00000 2.26243 A6 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A7 1.78637 0.00000 0.00000 0.00000 0.00000 1.78637 A8 1.96553 0.00000 0.00000 0.00000 0.00000 1.96553 A9 2.01137 0.00000 0.00000 0.00001 0.00000 2.01137 A10 2.12168 0.00000 0.00000 -0.00001 -0.00001 2.12167 A11 2.15011 0.00000 0.00000 0.00000 0.00001 2.15011 A12 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A13 2.14586 0.00000 0.00000 0.00000 0.00000 2.14586 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20664 A15 1.97731 0.00000 0.00000 -0.00001 -0.00001 1.97731 A16 1.89452 0.00000 0.00000 0.00001 0.00001 1.89453 A17 1.85673 0.00000 0.00000 0.00000 0.00000 1.85673 A18 1.92470 0.00000 0.00000 0.00001 0.00001 1.92471 A19 1.91202 0.00000 0.00000 0.00000 -0.00001 1.91201 A20 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A21 1.91740 0.00000 0.00000 -0.00001 -0.00001 1.91740 A22 1.92331 0.00000 0.00000 0.00001 0.00001 1.92332 A23 1.86938 0.00000 0.00000 0.00000 0.00000 1.86938 A24 1.90699 0.00000 0.00000 0.00000 0.00001 1.90700 A25 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A26 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A27 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A28 1.93481 0.00000 0.00000 0.00000 0.00000 1.93481 A29 1.88103 0.00000 0.00000 0.00000 0.00000 1.88104 A30 1.91061 0.00000 0.00000 0.00000 -0.00001 1.91060 A31 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A32 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A33 1.92595 0.00000 0.00000 0.00000 0.00000 1.92595 A34 1.92451 0.00000 0.00000 0.00000 0.00000 1.92450 A35 1.93204 0.00000 0.00000 0.00000 0.00000 1.93204 A36 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A37 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A38 1.88861 0.00000 0.00000 0.00000 0.00000 1.88861 A39 1.97994 0.00000 0.00000 0.00000 0.00000 1.97994 A40 2.13906 0.00000 0.00001 0.00000 0.00001 2.13907 A41 2.16383 0.00000 -0.00001 0.00000 -0.00001 2.16382 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10417 0.00000 0.00000 0.00000 -0.00001 2.10416 A44 2.24737 0.00000 0.00000 0.00000 0.00001 2.24738 A45 1.98889 0.00000 0.00000 0.00000 0.00000 1.98889 A46 2.08785 0.00000 0.00000 0.00000 0.00000 2.08784 A47 2.20637 0.00000 0.00000 0.00000 0.00000 2.20637 A48 2.11556 0.00000 0.00000 0.00000 0.00000 2.11556 A49 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A50 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 A51 2.11050 0.00000 0.00000 0.00000 0.00000 2.11050 A52 2.09778 0.00000 0.00000 0.00000 0.00000 2.09778 A53 2.07477 0.00000 0.00000 0.00000 0.00000 2.07477 A54 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A55 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A56 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A57 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A58 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A59 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A60 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A61 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A62 2.09853 0.00000 0.00000 0.00000 0.00000 2.09852 A63 2.10991 0.00000 0.00000 0.00000 0.00000 2.10991 A64 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 A65 2.09008 0.00000 0.00000 0.00000 0.00000 2.09007 A66 2.10435 0.00000 0.00000 0.00000 0.00000 2.10434 A67 2.13977 0.00000 0.00000 0.00000 0.00000 2.13977 A68 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 A69 2.09420 0.00000 0.00000 0.00000 0.00000 2.09420 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09000 A71 2.09898 0.00000 0.00000 0.00000 0.00000 2.09898 A72 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13963 0.00000 0.00000 0.00000 0.00000 2.13963 A75 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 A76 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A77 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A78 2.08063 0.00000 0.00000 0.00000 0.00000 2.08062 A79 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A80 2.08167 0.00000 0.00000 0.00000 0.00000 2.08167 A81 2.08101 0.00000 0.00000 0.00000 0.00000 2.08101 A82 2.05023 0.00000 0.00000 0.00000 0.00000 2.05023 A83 2.15194 0.00000 0.00000 0.00000 0.00000 2.15195 A84 3.14086 0.00000 0.00000 0.00000 0.00000 3.14086 A85 3.14254 0.00000 0.00000 0.00000 0.00000 3.14254 D1 0.00082 0.00000 0.00001 -0.00001 0.00000 0.00082 D2 3.11479 0.00000 0.00000 0.00001 0.00001 3.11480 D3 0.00620 0.00000 -0.00001 0.00000 -0.00001 0.00620 D4 -3.11352 0.00000 -0.00001 -0.00001 -0.00001 -3.11353 D5 1.25877 0.00000 0.00002 0.00003 0.00005 1.25882 D6 -0.84327 0.00000 0.00002 0.00002 0.00004 -0.84323 D7 -2.94218 0.00000 0.00003 0.00002 0.00004 -2.94214 D8 0.00060 0.00000 0.00000 -0.00001 0.00000 0.00059 D9 3.12313 0.00000 0.00001 -0.00001 0.00000 3.12312 D10 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D11 -3.13326 0.00000 0.00000 0.00000 0.00000 -3.13326 D12 -3.12185 0.00000 -0.00001 0.00001 0.00000 -3.12185 D13 0.02956 0.00000 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0.00000 2.07141 D51 -1.05704 0.00000 0.00000 0.00000 0.00000 -1.05704 D52 -2.10599 0.00000 0.00000 0.00000 0.00001 -2.10599 D53 1.04874 0.00000 0.00000 0.00000 0.00000 1.04874 D54 1.00941 0.00000 0.00000 0.00001 0.00001 1.00942 D55 3.10400 0.00000 0.00000 0.00001 0.00001 3.10402 D56 -1.08986 0.00000 0.00000 0.00001 0.00001 -1.08985 D57 -1.14029 0.00000 0.00000 0.00001 0.00001 -1.14028 D58 0.95431 0.00000 0.00000 0.00001 0.00001 0.95432 D59 3.04362 0.00000 0.00000 0.00001 0.00001 3.04363 D60 3.08317 0.00000 0.00001 0.00001 0.00001 3.08318 D61 -1.10542 0.00000 0.00001 0.00001 0.00001 -1.10540 D62 0.98390 0.00000 0.00001 0.00001 0.00001 0.98391 D63 2.35919 0.00000 0.00000 -0.00003 -0.00002 2.35916 D64 -0.81297 0.00000 -0.00001 0.00000 -0.00001 -0.81299 D65 -1.76562 0.00000 0.00000 -0.00002 -0.00002 -1.76564 D66 1.34541 0.00000 -0.00001 0.00000 -0.00001 1.34540 D67 0.30013 0.00000 0.00000 -0.00003 -0.00003 0.30010 D68 -2.87203 0.00000 -0.00001 0.00000 -0.00002 -2.87205 D69 -0.01183 0.00000 0.00001 0.00000 0.00001 -0.01182 D70 -3.13981 0.00000 0.00000 0.00000 0.00000 -3.13981 D71 3.10560 0.00000 0.00000 0.00001 0.00002 3.10562 D72 -0.02238 0.00000 0.00000 0.00001 0.00001 -0.02237 D73 2.88152 0.00000 0.00003 0.00010 0.00013 2.88165 D74 -0.26230 0.00000 0.00003 0.00010 0.00013 -0.26218 D75 -0.27438 0.00000 0.00003 0.00010 0.00013 -0.27425 D76 2.86498 0.00000 0.00003 0.00010 0.00013 2.86511 D77 3.12960 0.00000 0.00000 0.00000 0.00001 3.12961 D78 -0.03002 0.00000 0.00000 0.00001 0.00001 -0.03001 D79 -0.00979 0.00000 0.00000 0.00000 0.00001 -0.00979 D80 3.11377 0.00000 0.00000 0.00001 0.00001 3.11379 D81 -3.13262 0.00000 0.00000 0.00000 0.00000 -3.13263 D82 0.00065 0.00000 0.00000 0.00000 -0.00001 0.00065 D83 0.00680 0.00000 0.00000 0.00000 0.00000 0.00679 D84 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D85 0.00604 0.00000 0.00000 0.00000 0.00000 0.00603 D86 3.13857 0.00000 0.00000 0.00000 0.00000 3.13857 D87 -3.11776 0.00000 0.00000 -0.00001 -0.00001 -3.11777 D88 0.01477 0.00000 0.00000 0.00000 -0.00001 0.01476 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13943 D90 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D91 0.00686 0.00000 0.00000 0.00000 0.00000 0.00686 D92 -3.13172 0.00000 0.00000 0.00000 0.00000 -3.13173 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D95 -0.00379 0.00000 0.00000 0.00000 0.00000 -0.00379 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D98 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.12943 0.00000 0.00000 0.00000 0.00000 -3.12943 D102 0.01147 0.00000 0.00000 0.00000 0.00000 0.01147 D103 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -0.00992 0.00000 0.00000 0.00000 0.00000 -0.00992 D106 3.12976 0.00000 0.00000 0.00000 0.00000 3.12976 D107 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D108 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00070 D123 -0.00329 0.00000 0.00000 0.00000 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000436 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-3.381535D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978118 7.974911 6.703361 2 9 0 -2.001004 10.820127 2.785397 3 9 0 2.379394 9.352947 -0.091279 4 8 0 1.104261 8.429324 4.460042 5 7 0 1.122257 11.238674 5.082325 6 7 0 2.151795 10.963122 5.929917 7 7 0 2.681927 12.705583 4.573813 8 7 0 -0.489161 7.369667 6.503306 9 7 0 3.757970 4.172261 12.012817 10 6 0 3.055519 11.867704 5.582803 11 6 0 1.461602 12.276590 4.286311 12 6 0 -0.097839 10.448699 5.106122 13 6 0 -0.043786 9.199655 4.168014 14 6 0 -1.346253 8.336009 4.376263 15 6 0 -1.367713 7.103192 3.448591 16 6 0 -1.469792 7.886922 5.813530 17 6 0 -2.190664 7.267108 8.067791 18 6 0 -0.869439 7.017559 7.789093 19 6 0 2.975923 4.656611 11.299415 20 6 0 0.119485 6.418430 8.702987 21 6 0 -0.123786 6.333041 10.085806 22 6 0 0.805569 5.754897 10.939059 23 6 0 2.012675 5.251712 10.422388 24 6 0 2.270876 5.338534 9.044018 25 6 0 1.331970 5.916061 8.198900 26 6 0 0.074525 9.649262 2.708291 27 6 0 1.188534 9.290271 1.941004 28 6 0 1.290357 9.716726 0.622808 29 6 0 0.318991 10.499760 0.012690 30 6 0 -0.796921 10.865729 0.764602 31 6 0 -0.895941 10.438921 2.081638 32 1 0 4.014403 11.929372 6.079190 33 1 0 0.799307 12.682035 3.534951 34 1 0 0.940141 7.994649 5.320486 35 1 0 -2.206323 8.967453 4.141045 36 1 0 -2.741339 7.060471 8.973307 37 1 0 -1.039510 6.736041 10.504436 38 1 0 0.608070 5.697307 12.003668 39 1 0 3.201318 4.951570 8.643394 40 1 0 1.530052 5.974899 7.135465 41 1 0 1.968019 8.681248 2.378686 42 1 0 0.434969 10.812176 -1.018572 43 1 0 -1.588672 11.475074 0.343958 44 1 0 -0.933544 11.092731 4.830205 45 1 0 -0.234064 10.124332 6.137982 46 1 0 -0.485645 6.482770 3.621025 47 1 0 -2.260368 6.501684 3.638841 48 1 0 -1.379394 7.409187 2.400068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939681 0.000000 3 F 8.761795 5.442036 0.000000 4 O 4.680256 4.261813 4.815970 0.000000 5 N 5.485707 3.899464 5.648233 2.877500 0.000000 6 N 5.986955 5.210969 6.236928 3.110948 1.361724 7 N 7.677913 5.355672 5.752806 4.559426 2.200678 8 N 2.569291 5.292844 7.459930 2.799427 4.425502 9 N 9.382183 12.747752 13.238169 9.066927 10.242699 10 C 7.267342 5.872932 6.243105 4.109800 2.093719 11 C 6.637597 4.045203 5.343531 3.867730 1.351320 12 C 4.119079 3.024196 5.860915 2.437281 1.453705 13 C 4.066730 2.892795 4.902742 1.413048 2.520559 14 C 2.865093 3.021655 5.905383 2.453722 3.875246 15 C 3.734546 3.828379 5.624312 2.981998 5.096199 16 C 1.753451 4.249173 7.199461 2.958358 4.299723 17 C 1.727060 6.368956 9.581574 5.022263 5.971748 18 C 2.557707 6.385682 8.837942 4.119606 5.395484 19 C 8.221036 11.629584 12.335287 8.032029 9.241852 20 C 4.002035 7.673935 9.542415 4.797506 6.111423 21 C 4.720581 8.772335 10.906823 6.127946 7.117069 22 C 6.098023 10.000781 11.708597 7.015656 8.029535 23 C 6.793746 10.268422 11.291227 6.817038 8.071730 24 C 6.323061 9.352388 9.979025 5.650381 7.199026 25 C 5.005234 8.028985 9.035284 4.510810 6.171485 26 C 5.299308 2.384259 3.638381 2.370071 3.043026 27 C 6.463065 3.636840 2.356321 2.663435 3.697102 28 C 7.630657 4.089907 1.352130 4.051715 4.715069 29 C 7.874698 3.629450 2.360350 4.968128 5.185792 30 C 6.955811 2.352765 3.620776 4.817348 4.739733 31 C 5.636234 1.364462 4.077834 3.700824 3.703627 32 H 8.057463 6.947275 6.883743 4.831243 3.136131 33 H 6.816508 3.445326 5.170014 4.362837 2.140551 34 H 4.155176 4.802118 5.762258 0.977876 3.257849 35 H 2.854168 2.304851 6.252197 3.369171 4.138103 36 H 2.458642 7.278279 10.660397 6.085389 6.893801 37 H 4.443103 8.785658 11.437056 6.633073 7.371988 38 H 6.792752 10.864027 12.758881 8.038434 8.881223 39 H 7.147709 9.788781 9.815405 5.830338 7.518735 40 H 4.950794 7.407272 8.022370 3.655596 5.664715 41 H 6.608026 4.526959 2.592515 2.267506 3.816465 42 H 8.906598 4.517101 2.601924 6.011751 6.154284 43 H 7.390786 2.561171 4.520885 5.785381 5.464169 44 H 4.172505 2.322720 6.182508 3.373931 2.076338 45 H 3.531218 3.853055 6.799182 2.734895 2.048358 46 H 4.235530 4.669824 5.497960 2.649684 5.228706 47 H 3.475176 4.409601 6.600825 3.963698 5.997072 48 H 4.625397 3.488465 4.910550 3.384186 5.302615 6 7 8 9 10 6 N 0.000000 7 N 2.270734 0.000000 8 N 4.496259 6.500057 0.000000 9 N 9.257281 11.371642 7.656124 0.000000 10 C 1.324943 1.363699 5.800381 10.052778 0.000000 11 C 2.214274 1.325098 5.726992 11.430326 2.094911 12 C 2.450331 3.619942 3.403776 10.097691 3.490625 13 C 3.321852 4.459341 3.000134 10.063249 4.327333 14 C 4.642403 5.946297 2.488521 10.084981 5.770980 15 C 5.782990 7.003749 3.189694 10.402353 6.842545 16 C 4.753152 6.480214 1.305749 8.919605 6.031443 17 C 6.089989 8.094877 2.313708 7.779946 7.406961 18 C 5.305832 7.436656 1.386305 6.881023 6.617924 19 C 8.323627 10.493146 6.509234 1.164103 9.202491 20 C 5.698634 7.946350 2.472630 5.407294 6.931841 21 C 6.624751 8.880506 3.747318 4.842558 7.811370 22 C 7.350471 9.609845 4.894866 3.517721 8.433158 23 C 7.267865 9.498102 5.109219 2.596292 8.263199 24 C 6.430225 8.626999 4.265972 3.519291 7.431401 25 C 5.594035 7.814171 2.881758 4.844820 6.725819 26 C 4.052179 4.429426 4.462783 11.407870 4.697939 27 C 4.431448 4.563580 5.226661 11.586089 4.836475 28 C 5.519147 5.145889 6.576901 12.905910 5.687183 29 C 6.211880 5.590435 7.251116 13.995245 6.355000 30 C 5.948520 5.477000 6.726804 13.859001 6.249825 31 C 4.936876 4.914248 5.397865 12.631637 5.469335 32 H 2.103623 2.155031 6.422840 9.769670 1.081509 33 H 3.243417 2.150360 6.220333 12.371102 3.153939 34 H 3.263640 5.077819 1.957695 8.205980 4.420881 35 H 5.116244 6.168946 3.328940 10.978682 6.178762 36 H 6.959574 8.979681 3.356905 7.734429 8.258848 37 H 6.998490 9.200914 4.088203 5.644820 8.205223 38 H 8.185497 10.422072 5.852751 3.499674 9.235330 39 H 6.678563 8.772455 4.903754 3.502884 7.564481 40 H 5.169359 7.293215 2.534210 5.657003 6.281954 41 H 4.225158 4.639345 4.976994 10.786629 4.647851 42 H 7.159035 6.317323 8.323673 14.998264 7.180500 43 H 6.742117 6.135458 7.483372 14.767530 7.012002 44 H 3.278030 3.967198 4.105843 11.022391 4.132748 45 H 2.537554 4.196723 2.790469 9.266994 3.764163 46 H 5.688641 7.047320 3.015650 9.683434 6.736908 47 H 6.679869 7.986791 3.477892 10.572137 7.799476 48 H 6.128588 7.019353 4.198885 11.369922 7.048165 11 12 13 14 15 11 C 0.000000 12 C 2.538727 0.000000 13 C 3.427495 1.563035 0.000000 14 C 4.839455 2.560213 1.576602 0.000000 15 C 5.955741 3.943654 2.581765 1.543008 0.000000 16 C 5.494967 2.990884 2.542535 1.510853 2.493510 17 C 7.261787 4.824305 4.853048 3.934838 4.694798 18 C 6.735031 4.423395 4.307605 3.689589 4.369848 19 C 10.466178 9.019599 8.978572 8.952608 9.299912 20 C 7.458307 5.406268 5.322391 4.954395 5.503575 21 C 8.454193 6.460384 6.576027 6.172939 6.796551 22 C 9.339268 7.541291 7.644266 7.373111 7.915059 23 C 9.343663 7.728236 7.676749 7.573038 7.967989 24 C 8.451469 6.872526 6.636364 6.622417 6.903778 25 C 7.468701 5.670489 5.377987 5.257526 5.591333 26 C 3.364072 2.533456 1.531971 2.554482 3.018372 27 C 3.806984 3.607586 2.546841 3.642287 3.686534 28 C 4.472525 4.750050 3.823060 4.790253 4.677707 29 C 4.767234 5.110714 4.369050 5.147391 5.117329 30 C 4.415188 4.417173 3.863448 4.443574 4.656854 31 C 3.714246 3.128029 2.571948 3.144889 3.635687 32 H 3.138753 4.477699 5.250986 6.674493 7.692805 33 H 1.080538 2.874237 3.638481 4.919266 5.985559 34 H 4.435816 2.673147 1.936064 2.497135 3.102398 35 H 4.942182 2.751575 2.175134 1.092597 2.158293 36 H 8.175607 5.781289 5.911323 4.970520 5.693080 37 H 8.695879 6.619091 6.871033 6.341016 7.073010 38 H 10.177087 8.405366 8.607487 8.304182 8.892108 39 H 8.698661 7.322237 6.971796 7.095296 7.245101 40 H 6.916189 5.175243 4.656370 4.632620 4.823186 41 H 4.101460 3.851046 2.741861 3.885088 3.842143 42 H 5.598237 6.158561 5.452532 6.197452 6.079619 43 H 5.048638 5.094530 4.710373 5.115856 5.366649 44 H 2.726549 1.090555 2.194061 2.824165 4.244265 45 H 3.306990 1.090186 2.184492 2.745673 4.200628 46 H 6.148392 4.252587 2.806404 2.178423 1.092108 47 H 6.900857 4.733748 3.531616 2.178106 1.093088 48 H 5.943129 4.266584 2.848729 2.182990 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446531 0.000000 18 C 2.240326 1.373165 0.000000 19 C 7.764935 6.629608 5.716926 0.000000 20 C 3.609879 2.541754 1.473814 4.243192 0.000000 21 C 4.741162 3.035927 2.509871 3.727124 1.406648 22 C 5.999487 4.416829 3.784475 2.458967 2.431256 23 C 6.349289 5.222452 4.284745 1.432190 2.811003 24 C 5.560839 4.957596 3.775651 2.459456 2.431247 25 C 4.174225 3.775111 2.495484 3.728536 1.405916 26 C 3.890151 6.287287 5.799265 10.351428 6.810042 27 C 4.902301 7.283521 6.603077 10.594594 7.423931 28 C 6.157126 8.575890 7.956498 11.934647 8.805622 29 C 6.608814 9.035101 8.602938 12.984292 9.603037 30 C 5.900655 8.260094 8.009816 12.797256 9.145284 31 C 4.557305 6.897154 6.654432 11.549626 7.812663 32 H 6.818239 8.012122 7.134535 9.012338 7.240524 33 H 5.773547 7.668637 7.277962 11.376818 8.148834 34 H 2.462209 4.228349 3.212990 7.143843 3.820897 35 H 2.123025 4.279106 4.347137 9.832664 5.719984 36 H 3.504860 1.079770 2.215449 6.623926 2.944418 37 H 4.849150 2.746712 2.735189 4.591265 2.165493 38 H 6.886925 5.078220 4.657118 2.680624 3.413683 39 H 6.200297 5.896312 4.644265 2.681837 3.413638 40 H 3.795050 4.047562 2.696651 4.600750 2.154889 41 H 4.924191 7.187513 6.331787 9.838341 6.966649 42 H 7.672213 10.100665 9.678614 14.002865 10.673015 43 H 6.542568 8.816290 8.707283 13.687549 9.917702 44 H 3.395836 5.166981 5.036482 9.927650 6.160876 45 H 2.576490 3.964363 3.575180 8.175597 4.520836 46 H 2.783392 4.826593 4.219727 8.618293 5.118268 47 H 2.696881 4.495145 4.407426 9.460837 5.596089 48 H 3.447916 5.727252 5.427247 10.283181 6.554008 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418062 1.406146 0.000000 24 C 2.794418 2.431391 1.405030 0.000000 25 C 2.419402 2.794913 2.418391 1.388995 0.000000 26 C 8.091005 9.134880 9.088573 7.971685 6.757570 27 C 8.763857 9.675253 9.429902 8.200031 7.111058 28 C 10.148765 11.061470 10.793046 9.541842 8.476081 29 C 10.909870 11.922081 11.780169 10.583619 9.436656 30 C 10.386684 11.498180 11.518848 10.416813 9.181513 31 C 9.028908 10.163126 10.243794 9.193336 7.927216 32 H 8.030971 8.487584 8.213491 7.434328 6.917264 33 H 9.169271 10.139334 10.203860 9.297437 8.234960 34 H 5.157631 6.050038 5.890962 4.763454 3.572020 35 H 6.827684 8.099692 8.429825 7.566605 6.188433 36 H 2.935710 4.260195 5.288865 5.300223 4.301305 37 H 1.084532 2.134446 3.394966 3.878724 3.407606 38 H 2.148946 1.084305 2.161462 3.413674 3.879194 39 H 3.878831 3.413945 2.160504 1.084418 2.149948 40 H 3.401170 3.878221 3.399969 2.143911 1.083325 41 H 8.324026 9.121118 8.744418 7.462714 6.475007 42 H 11.986745 12.988393 12.818092 11.601165 10.475608 43 H 11.112605 12.276359 12.380416 11.324499 10.056485 44 H 7.136644 8.296691 8.606405 7.818907 6.578645 45 H 5.474611 6.574431 6.866324 6.133811 4.940587 46 H 6.476631 7.466636 7.349534 6.190036 4.958006 47 H 6.793878 7.953040 8.114052 7.148499 5.834551 48 H 7.861628 8.968004 8.973206 7.858380 6.573231 26 27 28 29 30 26 C 0.000000 27 C 1.399507 0.000000 28 C 2.414961 1.389198 0.000000 29 C 2.837142 2.436671 1.388863 0.000000 30 C 2.452986 2.794284 2.386849 1.394477 0.000000 31 C 1.399308 2.384159 2.725739 2.400064 1.388003 32 H 5.664318 5.663478 6.487553 7.245847 7.247415 33 H 3.225893 3.767788 4.185064 4.171253 3.677192 34 H 3.211012 3.627842 5.015613 5.902043 5.658318 35 H 2.778473 4.058257 5.016590 5.076267 4.121921 36 H 7.340392 8.358780 9.645781 10.074075 9.254382 37 H 8.396892 9.209812 10.581083 11.228884 10.581944 38 H 10.114675 10.700633 12.089054 12.920166 12.450028 39 H 8.189663 8.233933 9.523039 10.657358 10.631959 40 H 5.934591 6.171771 7.514880 8.524961 8.361992 41 H 2.151978 1.081699 2.148150 3.409431 3.875838 42 H 3.920689 3.412205 2.150774 1.083769 2.167979 43 H 3.419048 3.877730 3.385019 2.167983 1.084026 44 H 2.757231 4.012426 4.953919 5.012875 4.074227 45 H 3.476161 4.509331 5.736474 6.161657 5.453410 46 H 3.342685 3.675243 4.754151 5.459279 5.240837 47 H 4.028014 4.749084 5.660442 5.982197 5.426584 48 H 2.688275 3.216127 3.951071 4.258607 3.868037 31 32 33 34 35 31 C 0.000000 32 H 6.504872 0.000000 33 H 3.165050 4.168513 0.000000 34 H 4.453740 5.050621 5.017924 0.000000 35 H 2.850171 7.157291 4.816563 3.498237 0.000000 36 H 7.893955 8.816018 8.585679 5.269638 5.222412 37 H 9.201927 8.490908 9.343972 5.690030 6.843493 38 H 11.099174 9.248848 10.979170 7.074813 8.968585 39 H 9.484471 7.478367 9.572144 5.041326 8.101916 40 H 7.166178 6.537849 7.647442 2.778765 5.646453 41 H 3.373414 5.332141 4.325405 3.190946 4.540149 42 H 3.394399 8.027372 4.935958 6.955380 6.082851 43 H 2.138462 8.030799 4.164329 6.578304 4.592116 44 H 2.825510 5.171278 2.684463 3.653653 2.571325 45 H 4.122011 4.616395 3.792818 2.565659 3.035775 46 H 4.264879 7.480541 6.331619 2.684551 3.066726 47 H 4.448413 8.647998 6.897039 3.911539 2.516972 48 H 3.084545 7.941100 5.817012 3.775162 2.478509 36 37 38 39 40 36 H 0.000000 37 H 2.312106 0.000000 38 H 4.718034 2.457882 0.000000 39 H 6.314386 4.963107 4.309583 0.000000 40 H 4.775030 4.304875 4.962511 2.472687 0.000000 41 H 8.264018 8.880139 10.168267 7.394463 5.490272 42 H 11.135613 12.311323 13.991805 11.634130 9.543939 43 H 9.761303 11.224764 13.196860 11.592271 9.279167 44 H 6.057437 7.154639 9.107455 8.327745 6.129904 45 H 4.869574 5.585265 7.396893 6.695999 4.617886 46 H 5.836850 6.910301 8.490105 6.415798 4.083168 47 H 5.385175 6.977235 8.879488 7.568251 5.183741 48 H 6.721902 8.139374 9.955384 8.124156 5.739864 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959399 2.528051 0.000000 44 H 4.499362 6.013297 4.549923 0.000000 45 H 4.589549 7.220595 6.101654 1.771255 0.000000 46 H 3.520963 6.412265 6.072803 4.786906 4.433886 47 H 4.921153 6.894685 6.003502 4.925193 4.845121 48 H 3.581029 5.153577 4.561012 4.435408 4.759810 46 47 48 46 H 0.000000 47 H 1.774914 0.000000 48 H 1.774195 1.770377 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): 0.2271345 0.0712716 0.0647939 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 3103.2000230959 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000106 -0.000005 0.000022 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 2760 2743. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 2954 919. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 4 cycles NFock= 4 Conv=0.77D-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 0.000000520 0.000001752 0.000000595 2 9 0.000000657 0.000001310 0.000000234 3 9 -0.000001070 0.000000021 -0.000000189 4 8 -0.000000417 0.000000054 0.000001072 5 7 0.000000164 0.000001674 -0.000000707 6 7 0.000001455 -0.000000206 -0.000000350 7 7 0.000001526 -0.000000336 -0.000000097 8 7 -0.000000100 -0.000000622 0.000000958 9 7 -0.000000279 -0.000002614 -0.000001316 10 6 0.000001785 -0.000002658 0.000001336 11 6 0.000002842 -0.000000714 0.000000104 12 6 0.000000166 -0.000001143 0.000000961 13 6 0.000000302 0.000001464 -0.000001206 14 6 -0.000002219 -0.000001223 0.000000438 15 6 -0.000000079 0.000001578 0.000000486 16 6 -0.000000969 0.000001757 0.000000236 17 6 -0.000000322 0.000000962 -0.000000566 18 6 0.000000962 0.000000380 -0.000000854 19 6 -0.000000400 -0.000001947 -0.000001135 20 6 -0.000000057 -0.000000512 -0.000000135 21 6 0.000000006 -0.000000488 -0.000001018 22 6 0.000000812 -0.000001352 -0.000000300 23 6 -0.000000824 -0.000001344 -0.000001038 24 6 -0.000000110 -0.000001719 -0.000000633 25 6 -0.000000920 -0.000000516 -0.000000134 26 6 -0.000001033 0.000000376 0.000000633 27 6 -0.000000485 0.000000554 -0.000000229 28 6 0.000000288 -0.000000021 0.000000261 29 6 -0.000001018 0.000000840 0.000000503 30 6 0.000000216 0.000001292 0.000000221 31 6 0.000000045 0.000001203 0.000001816 32 1 0.000001855 -0.000001500 -0.000000430 33 1 0.000000781 -0.000000199 0.000000683 34 1 0.000000536 -0.000000432 -0.000000818 35 1 -0.000000271 0.000001156 0.000000864 36 1 -0.000000105 0.000000966 0.000000351 37 1 0.000000248 -0.000000324 0.000000168 38 1 0.000000252 -0.000001161 -0.000000558 39 1 -0.000000994 -0.000001722 -0.000001102 40 1 -0.000000916 -0.000000727 -0.000000793 41 1 -0.000000478 -0.000000497 -0.000000496 42 1 -0.000000502 0.000001018 0.000000159 43 1 0.000000201 0.000001662 0.000000657 44 1 0.000000925 0.000000746 0.000000649 45 1 0.000001575 0.000000168 0.000000409 46 1 -0.000001544 0.000000471 -0.000000334 47 1 -0.000001658 0.000001147 0.000000298 48 1 -0.000001344 0.000001426 0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002842 RMS 0.000000982 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 0.000001764 RMS 0.000000367 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= -5.18D-10 DEPred=-3.38D-10 R= 1.53D+00 Trust test= 1.53D+00 RLast= 3.33D-04 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00174 0.00229 0.00244 0.00373 0.00411 Eigenvalues --- 0.00800 0.00910 0.01269 0.01545 0.01566 Eigenvalues --- 0.01739 0.01818 0.01947 0.02009 0.02023 Eigenvalues --- 0.02083 0.02091 0.02116 0.02129 0.02129 Eigenvalues --- 0.02132 0.02161 0.02166 0.02170 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02230 0.02256 Eigenvalues --- 0.02308 0.02436 0.02460 0.03058 0.04282 Eigenvalues --- 0.04473 0.04772 0.05098 0.05440 0.05515 Eigenvalues --- 0.05583 0.05954 0.06534 0.06690 0.07123 Eigenvalues --- 0.07356 0.08262 0.08480 0.09730 0.12831 Eigenvalues --- 0.15626 0.15832 0.15950 0.15965 0.15998 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16026 0.16159 0.16322 0.17288 0.18222 Eigenvalues --- 0.19068 0.19380 0.21075 0.22054 0.22170 Eigenvalues --- 0.22337 0.22881 0.23033 0.23521 0.23715 Eigenvalues --- 0.23959 0.24353 0.24738 0.24897 0.24993 Eigenvalues --- 0.25032 0.25198 0.25403 0.25774 0.26692 Eigenvalues --- 0.27283 0.28213 0.28722 0.29177 0.30921 Eigenvalues --- 0.31109 0.32108 0.34042 0.34462 0.34484 Eigenvalues --- 0.34690 0.34837 0.34962 0.35224 0.35357 Eigenvalues --- 0.35388 0.35407 0.35451 0.35478 0.35606 Eigenvalues --- 0.35679 0.35847 0.35958 0.36476 0.37089 Eigenvalues --- 0.37440 0.38904 0.40785 0.41208 0.41866 Eigenvalues --- 0.42433 0.43560 0.44791 0.45224 0.45775 Eigenvalues --- 0.45997 0.46242 0.46377 0.46809 0.47309 Eigenvalues --- 0.47434 0.48417 0.49171 0.50620 0.51128 Eigenvalues --- 0.51483 0.52385 0.53648 0.54160 0.59731 Eigenvalues --- 0.62536 0.63248 1.25729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-6.85875377D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.33016 -0.24552 -0.08793 -0.03380 0.03709 Iteration 1 RMS(Cart)= 0.00006398 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55516 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57328 0.00000 0.00000 0.00000 0.00000 2.57328 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74710 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85510 0.00000 0.00000 0.00000 0.00000 2.85510 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06378 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78510 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70644 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64468 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86274 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11111 0.00000 0.00000 0.00000 0.00000 2.11111 A5 2.26243 0.00000 0.00000 0.00001 0.00000 2.26244 A6 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A7 1.78637 0.00000 0.00000 0.00000 0.00000 1.78638 A8 1.96553 0.00000 0.00000 0.00000 0.00000 1.96553 A9 2.01137 0.00000 0.00000 0.00000 0.00000 2.01137 A10 2.12167 0.00000 0.00000 0.00000 0.00000 2.12167 A11 2.15011 0.00000 0.00000 0.00000 0.00000 2.15012 A12 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A13 2.14586 0.00000 0.00000 0.00000 0.00000 2.14586 A14 2.20664 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97731 0.00000 0.00000 0.00000 0.00000 1.97731 A16 1.89453 0.00000 0.00000 0.00000 0.00001 1.89453 A17 1.85673 0.00000 0.00000 -0.00001 -0.00001 1.85672 A18 1.92471 0.00000 0.00000 0.00000 0.00001 1.92472 A19 1.91201 0.00000 0.00000 0.00000 -0.00001 1.91201 A20 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A21 1.91740 0.00000 0.00000 0.00000 -0.00001 1.91739 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Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000361 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-1.790718D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978091 7.975014 6.703404 2 9 0 -2.001023 10.820111 2.785364 3 9 0 2.379389 9.352916 -0.091281 4 8 0 1.104267 8.429370 4.460057 5 7 0 1.122249 11.238702 5.082316 6 7 0 2.151745 10.963185 5.929971 7 7 0 2.681963 12.705566 4.573799 8 7 0 -0.489158 7.369678 6.503316 9 7 0 3.757963 4.172180 12.012781 10 6 0 3.055496 11.867740 5.582856 11 6 0 1.461648 12.276568 4.286257 12 6 0 -0.097853 10.448738 5.106100 13 6 0 -0.043792 9.199678 4.168012 14 6 0 -1.346249 8.336021 4.376276 15 6 0 -1.367699 7.103186 3.448626 16 6 0 -1.469783 7.886961 5.813552 17 6 0 -2.190641 7.267192 8.067825 18 6 0 -0.869429 7.017592 7.789112 19 6 0 2.975918 4.656546 11.299387 20 6 0 0.119488 6.418433 8.702994 21 6 0 -0.123815 6.332946 10.085801 22 6 0 0.805538 5.754781 10.939042 23 6 0 2.012673 5.251667 10.422371 24 6 0 2.270906 5.338582 9.044014 25 6 0 1.332002 5.916130 8.198908 26 6 0 0.074516 9.649262 2.708281 27 6 0 1.188528 9.290267 1.941001 28 6 0 1.290350 9.716699 0.622798 29 6 0 0.318977 10.499715 0.012666 30 6 0 -0.796938 10.865690 0.764571 31 6 0 -0.895956 10.438904 2.081613 32 1 0 4.014356 11.929424 6.079288 33 1 0 0.799393 12.681978 3.534843 34 1 0 0.940144 7.994685 5.320494 35 1 0 -2.206326 8.967452 4.141048 36 1 0 -2.741313 7.060589 8.973351 37 1 0 -1.039565 6.735881 10.504435 38 1 0 0.608011 5.697116 12.003643 39 1 0 3.201369 4.951673 8.643388 40 1 0 1.530110 5.975039 7.135482 41 1 0 1.968016 8.681255 2.378694 42 1 0 0.434954 10.812114 -1.018601 43 1 0 -1.588693 11.475020 0.343914 44 1 0 -0.933554 11.092769 4.830170 45 1 0 -0.234089 10.124382 6.137962 46 1 0 -0.485627 6.482773 3.621069 47 1 0 -2.260351 6.501677 3.638889 48 1 0 -1.379385 7.409163 2.400099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939664 0.000000 3 F 8.761789 5.442036 0.000000 4 O 4.680245 4.261815 4.815968 0.000000 5 N 5.485652 3.899492 5.648247 2.877478 0.000000 6 N 5.986868 5.210998 6.237007 3.110961 1.361723 7 N 7.677860 5.355725 5.752806 4.559376 2.200678 8 N 2.569291 5.292862 7.459927 2.799439 4.425520 9 N 9.382188 12.747790 13.238158 9.066941 10.242757 10 C 7.267264 5.872978 6.243179 4.109788 2.093722 11 C 6.637563 4.045248 5.343485 3.867669 1.351320 12 C 4.119036 3.024201 5.860915 2.437276 1.453706 13 C 4.066710 2.892797 4.902741 1.413048 2.520560 14 C 2.865093 3.021661 5.905381 2.453725 3.875247 15 C 3.734572 3.828387 5.624313 2.982008 5.096202 16 C 1.753449 4.249177 7.199458 2.958360 4.299710 17 C 1.727060 6.368955 9.581567 5.022257 5.971717 18 C 2.557709 6.385699 8.837938 4.119611 5.395488 19 C 8.221041 11.629620 12.335277 8.032043 9.241907 20 C 4.002037 7.673961 9.542411 4.797517 6.111451 21 C 4.720582 8.772397 10.906844 6.127983 7.117161 22 C 6.098025 10.000841 11.708613 7.015691 8.029629 23 C 6.793752 10.268457 11.291218 6.817052 8.071780 24 C 6.323069 9.352392 9.978991 5.650370 7.199019 25 C 5.005241 8.028981 9.035251 4.510792 6.171459 26 C 5.299294 2.384259 3.638380 2.370072 3.043043 27 C 6.463055 3.636840 2.356321 2.663435 3.697114 28 C 7.630650 4.089908 1.352129 4.051716 4.715088 29 C 7.874690 3.629450 2.360350 4.968128 5.185818 30 C 6.955801 2.352765 3.620776 4.817349 4.739762 31 C 5.636221 1.364462 4.077833 3.700826 3.703654 32 H 8.057369 6.947323 6.883853 4.831242 3.136133 33 H 6.816500 3.445373 5.169895 4.362757 2.140550 34 H 4.155164 4.802122 5.762250 0.977875 3.257843 35 H 2.854159 2.304859 6.252197 3.369173 4.138113 36 H 2.458637 7.278270 10.660390 6.085382 6.893758 37 H 4.443104 8.785749 11.437103 6.633131 7.372124 38 H 6.792752 10.864106 12.758912 8.038480 8.881350 39 H 7.147717 9.788764 9.815347 5.830307 7.518691 40 H 4.950805 7.407237 8.022309 3.655542 5.664627 41 H 6.608015 4.526959 2.592515 2.267505 3.816468 42 H 8.906592 4.517101 2.601924 6.011751 6.154311 43 H 7.390777 2.561172 4.520884 5.785383 5.464203 44 H 4.172473 2.322728 6.182505 3.373929 2.076344 45 H 3.531155 3.853052 6.799184 2.734891 2.048354 46 H 4.235557 4.669832 5.497962 2.649699 5.228707 47 H 3.475216 4.409607 6.600827 3.963707 5.997072 48 H 4.625417 3.488472 4.910553 3.384195 5.302625 6 7 8 9 10 6 N 0.000000 7 N 2.270731 0.000000 8 N 4.496264 6.500057 0.000000 9 N 9.257336 11.371671 7.656124 0.000000 10 C 1.324943 1.363698 5.800378 10.052813 0.000000 11 C 2.214272 1.325099 5.727003 11.430369 2.094913 12 C 2.450329 3.619944 3.403813 10.097759 3.490627 13 C 3.321873 4.459332 3.000149 10.063274 4.327346 14 C 4.642405 5.946295 2.488518 10.084977 5.770982 15 C 5.783005 7.003744 3.189668 10.402306 6.842556 16 C 4.753123 6.480195 1.305750 8.919606 6.031416 17 C 6.089918 8.094837 2.313706 7.779953 7.406893 18 C 5.305808 7.436643 1.386305 6.881025 6.617895 19 C 8.323676 10.493172 6.509234 1.164103 9.202521 20 C 5.698640 7.946355 2.472630 5.407296 6.931836 21 C 6.624818 8.880587 3.747331 4.842557 7.811433 22 C 7.350547 9.609927 4.894875 3.517721 8.433227 23 C 7.267905 9.498123 5.109220 2.596292 8.263221 24 C 6.430212 8.626948 4.265964 3.519291 7.431360 25 C 5.593998 7.814105 2.881745 4.844820 6.725758 26 C 4.052229 4.429439 4.462793 11.407889 4.697986 27 C 4.431515 4.563577 5.226663 11.586094 4.836532 28 C 5.519222 5.145903 6.576903 12.905910 5.687257 29 C 6.211952 5.590476 7.251121 13.995253 6.355080 30 C 5.948580 5.477054 6.726814 13.859020 6.249898 31 C 4.936923 4.914291 5.397878 12.631662 5.469392 32 H 2.103624 2.155032 6.422828 9.769694 1.081509 33 H 3.243415 2.150362 6.220348 12.371145 3.153941 34 H 3.263653 5.077783 1.957704 8.205995 4.420871 35 H 5.116247 6.168965 3.328942 10.978687 6.178774 36 H 6.959485 8.979629 3.356905 7.734444 8.258762 37 H 6.998592 9.201051 4.088227 5.644816 8.205331 38 H 8.185603 10.422198 5.852763 3.499673 9.235437 39 H 6.678520 8.772354 4.903739 3.502886 7.564399 40 H 5.169264 7.293077 2.534186 5.657002 6.281830 41 H 4.225225 4.639319 4.976991 10.786626 4.647897 42 H 7.159110 6.317369 8.323676 14.998268 7.180587 43 H 6.742172 6.135525 7.483385 14.767555 7.012078 44 H 3.278022 3.967216 4.105887 11.022467 4.132752 45 H 2.537530 4.196722 2.790509 9.267076 3.764148 46 H 5.688660 7.047302 3.015619 9.683374 6.736916 47 H 6.679873 7.986786 3.477857 10.572073 7.799479 48 H 6.128617 7.019359 4.198863 11.369875 7.048193 11 12 13 14 15 11 C 0.000000 12 C 2.538730 0.000000 13 C 3.427474 1.563036 0.000000 14 C 4.839452 2.560216 1.576602 0.000000 15 C 5.955729 3.943658 2.581768 1.543009 0.000000 16 C 5.494958 2.990882 2.542534 1.510853 2.493511 17 C 7.261771 4.824293 4.853041 3.934835 4.694798 18 C 6.735038 4.423419 4.307614 3.689588 4.369830 19 C 10.466219 9.019665 8.978597 8.952605 9.299866 20 C 7.458331 5.406314 5.322410 4.954394 5.503543 21 C 8.454292 6.460483 6.576077 6.172952 6.796515 22 C 9.339365 7.541389 7.644314 7.373119 7.915017 23 C 9.343701 7.728299 7.676774 7.573036 7.967946 24 C 8.451438 6.872545 6.636361 6.622404 6.903741 25 C 7.468655 5.670491 5.377975 5.257511 5.591303 26 C 3.364058 2.533458 1.531971 2.554482 3.018376 27 C 3.806943 3.607587 2.546840 3.642285 3.686536 28 C 4.472494 4.750052 3.823060 4.790253 4.677711 29 C 4.767231 5.110716 4.369050 5.147392 5.117334 30 C 4.415209 4.417177 3.863449 4.443577 4.656861 31 C 3.714265 3.128033 2.571949 3.144893 3.635695 32 H 3.138756 4.477699 5.251005 6.674495 7.692819 33 H 1.080538 2.874241 3.638444 4.919261 5.985536 34 H 4.435779 2.673158 1.936066 2.497129 3.102386 35 H 4.942202 2.751579 2.175134 1.092597 2.158293 36 H 8.175583 5.781268 5.911312 4.970516 5.693085 37 H 8.696034 6.619225 6.871107 6.341044 7.072978 38 H 10.177226 8.405489 8.607549 8.304196 8.892062 39 H 8.698581 7.322226 6.971773 7.095273 7.245064 40 H 6.916071 5.175194 4.656323 4.632591 4.823165 41 H 4.101400 3.851046 2.741859 3.885084 3.842142 42 H 5.598237 6.158563 5.452532 6.197453 6.079624 43 H 5.048676 5.094534 4.710375 5.115862 5.366657 44 H 2.726576 1.090555 2.194065 2.824180 4.244280 45 H 3.306998 1.090186 2.184489 2.745664 4.200622 46 H 6.148367 4.252595 2.806411 2.178425 1.092108 47 H 6.900850 4.733750 3.531617 2.178105 1.093088 48 H 5.943122 4.266589 2.848732 2.182989 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446528 0.000000 18 C 2.240327 1.373165 0.000000 19 C 7.764936 6.629614 5.716928 0.000000 20 C 3.609880 2.541757 1.473815 4.243194 0.000000 21 C 4.741172 3.035920 2.509873 3.727123 1.406649 22 C 5.999494 4.416827 3.784477 2.458967 2.431257 23 C 6.349291 5.222459 4.284748 1.432189 2.811006 24 C 5.560834 4.957608 3.775653 2.459456 2.431249 25 C 4.174218 3.775124 2.495486 3.728536 1.405916 26 C 3.890150 6.287281 5.799272 10.351446 6.810055 27 C 4.902298 7.283515 6.603077 10.594598 7.423935 28 C 6.157126 8.575886 7.956499 11.934649 8.805625 29 C 6.608814 9.035097 8.602941 12.984300 9.603044 30 C 5.900657 8.260092 8.009824 12.797276 9.145299 31 C 4.557307 6.897151 6.654443 11.549650 7.812681 32 H 6.818204 8.012033 7.134490 9.012355 7.240500 33 H 5.773548 7.668646 7.277983 11.376861 8.148868 34 H 2.462206 4.228343 3.212995 7.143858 3.820909 35 H 2.123022 4.279102 4.347139 9.832669 5.719988 36 H 3.504855 1.079769 2.215451 6.623941 2.944426 37 H 4.849171 2.746695 2.735194 4.591262 2.165495 38 H 6.886935 5.078213 4.657119 2.680624 3.413684 39 H 6.200287 5.896327 4.644266 2.681838 3.413639 40 H 3.795037 4.047581 2.696653 4.600749 2.154889 41 H 4.924186 7.187504 6.331784 9.838339 6.966648 42 H 7.672213 10.100662 9.678617 14.002870 10.673020 43 H 6.542572 8.816290 8.707295 13.687573 9.917720 44 H 3.395848 5.166983 5.036518 9.927724 6.160931 45 H 2.576477 3.964341 3.575206 8.175676 4.520892 46 H 2.783395 4.826595 4.219705 8.618234 5.118228 47 H 2.696881 4.495147 4.407401 9.460774 5.596045 48 H 3.447916 5.727252 5.427231 10.283136 6.553979 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418062 1.406147 0.000000 24 C 2.794417 2.431390 1.405029 0.000000 25 C 2.419401 2.794912 2.418391 1.388995 0.000000 26 C 8.091050 9.134922 9.088591 7.971675 6.757553 27 C 8.763889 9.675282 9.429907 8.200009 7.111032 28 C 10.148797 11.061498 10.793049 9.541817 8.476055 29 C 10.909908 11.922116 11.780178 10.583599 9.436632 30 C 10.386732 11.498226 11.518866 10.416802 9.181498 31 C 9.028960 10.163175 10.243817 9.193330 7.927204 32 H 8.031013 8.487635 8.213498 7.434273 6.917190 33 H 9.169382 10.139441 10.203902 9.297407 8.234918 34 H 5.157668 6.050072 5.890978 4.763445 3.572004 35 H 6.827706 8.099710 8.429830 7.566596 6.188421 36 H 2.935695 4.260191 5.288879 5.300249 4.301330 37 H 1.084532 2.134442 3.394965 3.878723 3.407605 38 H 2.148945 1.084304 2.161462 3.413674 3.879193 39 H 3.878830 3.413945 2.160504 1.084418 2.149948 40 H 3.401169 3.878220 3.399967 2.143910 1.083325 41 H 8.324050 9.121138 8.744416 7.462687 6.474976 42 H 11.986781 12.988425 12.818098 11.601142 10.475583 43 H 11.112658 12.276409 12.380439 11.324492 10.056473 44 H 7.136753 8.296799 8.606477 7.818933 6.578657 45 H 5.474722 6.574543 6.866401 6.133842 4.940599 46 H 6.476582 7.466579 7.349479 6.189990 4.957970 47 H 6.793816 7.952972 8.113994 7.148458 5.834521 48 H 7.861598 8.967966 8.973166 7.858342 6.573199 26 27 28 29 30 26 C 0.000000 27 C 1.399507 0.000000 28 C 2.414962 1.389198 0.000000 29 C 2.837142 2.436670 1.388863 0.000000 30 C 2.452986 2.794284 2.386850 1.394476 0.000000 31 C 1.399308 2.384158 2.725740 2.400063 1.388003 32 H 5.664377 5.663557 6.487653 7.245951 7.247503 33 H 3.225837 3.767687 4.184964 4.171188 3.677171 34 H 3.211011 3.627837 5.015608 5.902039 5.658318 35 H 2.778475 4.058256 5.016592 5.076270 4.121926 36 H 7.340383 8.358771 9.645774 10.074068 9.254375 37 H 8.396962 9.209869 10.581140 11.228949 10.582020 38 H 10.114733 10.700677 12.089097 12.920218 12.450091 39 H 8.189631 8.233889 9.522990 10.657314 10.631925 40 H 5.934541 6.171714 7.514823 8.524908 8.361946 41 H 2.151978 1.081699 2.148150 3.409431 3.875838 42 H 3.920688 3.412205 2.150774 1.083769 2.167979 43 H 3.419048 3.877730 3.385019 2.167982 1.084025 44 H 2.757233 4.012424 4.953918 5.012873 4.074228 45 H 3.476160 4.509331 5.736476 6.161656 5.453409 46 H 3.342692 3.675248 4.754157 5.459284 5.240845 47 H 4.028017 4.749086 5.660446 5.982201 5.426591 48 H 2.688279 3.216131 3.951077 4.258613 3.868045 31 32 33 34 35 31 C 0.000000 32 H 6.504938 0.000000 33 H 3.165039 4.168516 0.000000 34 H 4.453742 5.050616 5.017876 0.000000 35 H 2.850177 7.157299 4.816589 3.498234 0.000000 36 H 7.893947 8.815907 8.585685 5.269632 5.222403 37 H 9.202007 8.490991 9.344145 5.690086 6.843532 38 H 11.099240 9.248937 10.979321 7.074858 8.968611 39 H 9.484444 7.478273 9.572061 5.041299 8.101896 40 H 7.166134 6.537716 7.647325 2.778707 5.646426 41 H 3.373414 5.332214 4.325291 3.190938 4.540146 42 H 3.394398 8.027486 4.935896 6.955376 6.082854 43 H 2.138462 8.030888 4.164340 6.578305 4.592123 44 H 2.825512 5.171277 2.684505 3.653667 2.571344 45 H 4.122009 4.616374 3.792837 2.565674 3.035765 46 H 4.264887 7.480555 6.331576 2.684539 3.066726 47 H 4.448419 8.648002 6.897027 3.911526 2.516968 48 H 3.084553 7.941136 5.816984 3.775150 2.478507 36 37 38 39 40 36 H 0.000000 37 H 2.312055 0.000000 38 H 4.718018 2.457878 0.000000 39 H 6.314418 4.963106 4.309583 0.000000 40 H 4.775064 4.304876 4.962509 2.472684 0.000000 41 H 8.264009 8.880185 10.168300 7.394413 5.490209 42 H 11.135606 12.311387 13.991855 11.634082 9.543885 43 H 9.761297 11.224846 13.196930 11.592241 9.279123 44 H 6.057426 7.154788 9.107590 8.327742 6.129867 45 H 4.869541 5.585411 7.397028 6.696003 4.617846 46 H 5.836858 6.910256 8.490043 6.415754 4.083147 47 H 5.385183 6.977169 8.879410 7.568218 5.183735 48 H 6.721904 8.139352 9.955345 8.124114 5.739837 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959399 2.528050 0.000000 44 H 4.499361 6.013295 4.549926 0.000000 45 H 4.589551 7.220595 6.101653 1.771255 0.000000 46 H 3.520964 6.412270 6.072811 4.786922 4.433885 47 H 4.921152 6.894690 6.003510 4.925207 4.845111 48 H 3.581029 5.153583 4.561020 4.435422 4.759805 46 47 48 46 H 0.000000 47 H 1.774914 0.000000 48 H 1.774195 1.770376 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): 0.2271345 0.0712713 0.0647939 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 3103.1989469271 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000131 0.000011 0.000006 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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 918. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3135 1719. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1338 713. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 4 cycles NFock= 4 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 0.000000560 0.000001391 0.000000731 2 9 0.000000801 0.000001206 0.000000367 3 9 -0.000000631 -0.000000077 -0.000000536 4 8 -0.000000799 -0.000000366 0.000000244 5 7 0.000000847 0.000001735 -0.000001673 6 7 0.000001783 -0.000000313 0.000000983 7 7 0.000001184 0.000000300 -0.000001248 8 7 -0.000000526 0.000000021 0.000000779 9 7 -0.000000650 -0.000002412 -0.000001611 10 6 0.000000192 -0.000004078 0.000000936 11 6 0.000002947 -0.000000369 0.000001344 12 6 0.000000239 -0.000001919 0.000001152 13 6 0.000000830 0.000002017 -0.000001166 14 6 -0.000002085 -0.000001014 0.000000980 15 6 -0.000000157 0.000002311 0.000000749 16 6 0.000000169 0.000000842 -0.000000184 17 6 -0.000000840 0.000001133 -0.000000184 18 6 0.000000927 0.000000187 -0.000001022 19 6 0.000000203 -0.000002289 -0.000000747 20 6 -0.000000109 -0.000000540 0.000000196 21 6 -0.000000036 -0.000000295 -0.000001274 22 6 0.000001147 -0.000001559 -0.000000643 23 6 -0.000001171 -0.000001189 -0.000000812 24 6 -0.000000463 -0.000001490 -0.000000711 25 6 -0.000000873 -0.000000748 -0.000000243 26 6 -0.000000852 0.000000472 0.000000913 27 6 -0.000000025 0.000000310 -0.000000790 28 6 -0.000000636 -0.000000001 0.000001066 29 6 -0.000000595 0.000000955 0.000000130 30 6 0.000000480 0.000001121 0.000000173 31 6 -0.000000316 0.000001180 0.000002095 32 1 0.000001894 -0.000001340 -0.000000542 33 1 0.000000871 -0.000000009 0.000000470 34 1 0.000000285 -0.000000493 -0.000000399 35 1 -0.000000327 0.000001572 0.000000564 36 1 0.000000049 0.000000914 0.000000612 37 1 0.000000145 -0.000000175 0.000000164 38 1 0.000000240 -0.000001169 -0.000000417 39 1 -0.000000875 -0.000001783 -0.000001104 40 1 -0.000000927 -0.000000604 -0.000000942 41 1 -0.000000540 -0.000000347 -0.000000486 42 1 -0.000000546 0.000001028 0.000000213 43 1 0.000000041 0.000001723 0.000000726 44 1 0.000001071 0.000001004 0.000000304 45 1 0.000001375 0.000000361 0.000000660 46 1 -0.000001319 0.000000385 -0.000000202 47 1 -0.000001688 0.000000985 0.000000289 48 1 -0.000001295 0.000001424 0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004078 RMS 0.000001051 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 0.000001518 RMS 0.000000328 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= -3.40D-10 DEPred=-1.79D-10 R= 1.90D+00 Trust test= 1.90D+00 RLast= 2.98D-04 DXMaxT set to 1.20D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00135 0.00229 0.00231 0.00348 0.00409 Eigenvalues --- 0.00802 0.00908 0.01293 0.01535 0.01567 Eigenvalues --- 0.01739 0.01819 0.01925 0.02001 0.02021 Eigenvalues --- 0.02083 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02132 0.02161 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02237 0.02283 Eigenvalues --- 0.02373 0.02434 0.02504 0.03101 0.04353 Eigenvalues --- 0.04543 0.04789 0.05128 0.05497 0.05523 Eigenvalues --- 0.05579 0.05936 0.06534 0.06719 0.07133 Eigenvalues --- 0.07374 0.08265 0.08611 0.09765 0.12756 Eigenvalues --- 0.15565 0.15757 0.15927 0.15973 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16033 0.16164 0.16348 0.17290 0.18225 Eigenvalues --- 0.19131 0.19601 0.20916 0.22043 0.22268 Eigenvalues --- 0.22307 0.22893 0.23039 0.23389 0.23692 Eigenvalues --- 0.23969 0.24255 0.24747 0.24817 0.24994 Eigenvalues --- 0.25045 0.25056 0.25351 0.25783 0.26901 Eigenvalues --- 0.26997 0.28333 0.28690 0.29346 0.30400 Eigenvalues --- 0.31951 0.32405 0.33953 0.34408 0.34492 Eigenvalues --- 0.34649 0.34818 0.34953 0.35264 0.35355 Eigenvalues --- 0.35389 0.35412 0.35463 0.35479 0.35533 Eigenvalues --- 0.35709 0.35883 0.35982 0.36409 0.36953 Eigenvalues --- 0.37402 0.38804 0.40858 0.41227 0.41879 Eigenvalues --- 0.42446 0.43387 0.44794 0.45174 0.45863 Eigenvalues --- 0.46050 0.46211 0.46477 0.47105 0.47367 Eigenvalues --- 0.47450 0.48505 0.48906 0.50265 0.51215 Eigenvalues --- 0.51384 0.52182 0.53671 0.54355 0.60120 Eigenvalues --- 0.63293 0.64115 1.26141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.02077592D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.28775 -0.04606 -0.43423 0.12060 0.07193 Iteration 1 RMS(Cart)= 0.00004147 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84791 R7 2.57328 0.00000 0.00000 0.00000 0.00000 2.57328 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85510 0.00000 0.00000 0.00000 0.00000 2.85510 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06378 0.00000 0.00000 0.00000 0.00000 2.06378 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70644 0.00000 0.00000 0.00000 0.00000 2.70644 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 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Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-9.413964D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978071 7.975090 6.703435 2 9 0 -2.001032 10.820099 2.785349 3 9 0 2.379400 9.352908 -0.091270 4 8 0 1.104266 8.429385 4.460066 5 7 0 1.122240 11.238720 5.082303 6 7 0 2.151718 10.963228 5.929987 7 7 0 2.681971 12.705555 4.573758 8 7 0 -0.489160 7.369674 6.503321 9 7 0 3.757962 4.172132 12.012761 10 6 0 3.055482 11.867761 5.582851 11 6 0 1.461656 12.276559 4.286216 12 6 0 -0.097861 10.448752 5.106094 13 6 0 -0.043796 9.199687 4.168014 14 6 0 -1.346250 8.336024 4.376285 15 6 0 -1.367693 7.103184 3.448644 16 6 0 -1.469779 7.886979 5.813564 17 6 0 -2.190626 7.267257 8.067852 18 6 0 -0.869425 7.017612 7.789125 19 6 0 2.975916 4.656507 11.299372 20 6 0 0.119487 6.418432 8.703000 21 6 0 -0.123839 6.332875 10.085799 22 6 0 0.805513 5.754698 10.939033 23 6 0 2.012671 5.251638 10.422364 24 6 0 2.270925 5.338617 9.044014 25 6 0 1.332022 5.916178 8.198917 26 6 0 0.074512 9.649259 2.708281 27 6 0 1.188530 9.290264 1.941007 28 6 0 1.290356 9.716689 0.622802 29 6 0 0.318980 10.499696 0.012662 30 6 0 -0.796939 10.865671 0.764560 31 6 0 -0.895960 10.438894 2.081606 32 1 0 4.014335 11.929456 6.079294 33 1 0 0.799413 12.681946 3.534779 34 1 0 0.940141 7.994691 5.320498 35 1 0 -2.206330 8.967449 4.141052 36 1 0 -2.741294 7.060690 8.973388 37 1 0 -1.039609 6.735762 10.504436 38 1 0 0.607967 5.696980 12.003627 39 1 0 3.201406 4.951748 8.643389 40 1 0 1.530148 5.975137 7.135497 41 1 0 1.968019 8.681257 2.378706 42 1 0 0.434959 10.812089 -1.018607 43 1 0 -1.588694 11.474995 0.343895 44 1 0 -0.933565 11.092779 4.830161 45 1 0 -0.234090 10.124405 6.137959 46 1 0 -0.485618 6.482776 3.621086 47 1 0 -2.260341 6.501670 3.638912 48 1 0 -1.379385 7.409156 2.400115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939644 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680232 4.261815 4.815965 0.000000 5 N 5.485609 3.899496 5.648238 2.877476 0.000000 6 N 5.986813 5.211004 6.237026 3.110978 1.361723 7 N 7.677819 5.355732 5.752763 4.559354 2.200678 8 N 2.569291 5.292873 7.459925 2.799444 4.425542 9 N 9.382194 12.747807 13.238142 9.066945 10.242799 10 C 7.267211 5.872984 6.243173 4.109783 2.093720 11 C 6.637527 4.045255 5.343442 3.867648 1.351320 12 C 4.118994 3.024205 5.860912 2.437275 1.453707 13 C 4.066690 2.892797 4.902739 1.413048 2.520560 14 C 2.865090 3.021662 5.905384 2.453725 3.875248 15 C 3.734595 3.828385 5.624317 2.982007 5.096201 16 C 1.753448 4.249177 7.199457 2.958356 4.299707 17 C 1.727059 6.368946 9.581562 5.022248 5.971692 18 C 2.557710 6.385704 8.837934 4.119611 5.395496 19 C 8.221046 11.629638 12.335264 8.032048 9.241948 20 C 4.002039 7.673974 9.542407 4.797521 6.111476 21 C 4.720583 8.772435 10.906857 6.128007 7.117233 22 C 6.098028 10.000877 11.708621 7.015712 8.029701 23 C 6.793757 10.268474 11.291208 6.817057 8.071820 24 C 6.323074 9.352388 9.978963 5.650356 7.199018 25 C 5.005246 8.028972 9.035225 4.510774 6.171446 26 C 5.299279 2.384259 3.638381 2.370071 3.043041 27 C 6.463046 3.636840 2.356320 2.663432 3.697109 28 C 7.630644 4.089909 1.352129 4.051712 4.715081 29 C 7.874683 3.629450 2.360350 4.968125 5.185812 30 C 6.955791 2.352765 3.620777 4.817347 4.739759 31 C 5.636206 1.364462 4.077834 3.700825 3.703652 32 H 8.057314 6.947330 6.883856 4.831242 3.136131 33 H 6.816470 3.445375 5.169824 4.362725 2.140548 34 H 4.155152 4.802125 5.762243 0.977874 3.257855 35 H 2.854149 2.304862 6.252202 3.369173 4.138115 36 H 2.458634 7.278254 10.660384 6.085371 6.893720 37 H 4.443105 8.785809 11.437135 6.633172 7.372228 38 H 6.792753 10.864155 12.758930 8.038511 8.881446 39 H 7.147723 9.788745 9.815302 5.830278 7.518662 40 H 4.950811 7.407204 8.022263 3.655494 5.664565 41 H 6.608007 4.526960 2.592514 2.267503 3.816464 42 H 8.906586 4.517101 2.601925 6.011748 6.154305 43 H 7.390768 2.561173 4.520884 5.785382 5.464201 44 H 4.172427 2.322735 6.182505 3.373929 2.076345 45 H 3.531112 3.853060 6.799179 2.734889 2.048351 46 H 4.235587 4.669829 5.497960 2.649698 5.228705 47 H 3.475256 4.409607 6.600833 3.963705 5.997072 48 H 4.625434 3.488463 4.910563 3.384197 5.302623 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496284 6.500069 0.000000 9 N 9.257382 11.371711 7.656124 0.000000 10 C 1.324943 1.363699 5.800391 10.052856 0.000000 11 C 2.214273 1.325099 5.727019 11.430408 2.094912 12 C 2.450325 3.619946 3.403833 10.097790 3.490624 13 C 3.321882 4.459321 3.000159 10.063285 4.327344 14 C 4.642410 5.946290 2.488518 10.084976 5.770980 15 C 5.783014 7.003729 3.189654 10.402283 6.842551 16 C 4.753115 6.480187 1.305750 8.919607 6.031405 17 C 6.089878 8.094811 2.313705 7.779961 7.406856 18 C 5.305807 7.436645 1.386305 6.881028 6.617891 19 C 8.323721 10.493210 6.509234 1.164104 9.202561 20 C 5.698661 7.946375 2.472630 5.407298 6.931853 21 C 6.624885 8.880665 3.747340 4.842558 7.811503 22 C 7.350619 9.610007 4.894881 3.517720 8.433302 23 C 7.267946 9.498159 5.109220 2.596292 8.263257 24 C 6.430212 8.626930 4.265957 3.519292 7.431346 25 C 5.593983 7.814075 2.881735 4.844821 6.725730 26 C 4.052244 4.429423 4.462798 11.407894 4.697987 27 C 4.431534 4.563546 5.226664 11.586089 4.836530 28 C 5.519240 5.145868 6.576903 12.905903 5.687254 29 C 6.211966 5.590451 7.251123 13.995250 6.355080 30 C 5.948590 5.477041 6.726820 13.859026 6.249900 31 C 4.936932 4.914282 5.397885 12.631671 5.469394 32 H 2.103623 2.155032 6.422840 9.769740 1.081509 33 H 3.243415 2.150363 6.220361 12.371180 3.153941 34 H 3.263680 5.077778 1.957708 8.206001 4.420878 35 H 5.116248 6.168966 3.328945 10.978690 6.178774 36 H 6.959430 8.979591 3.356905 7.734460 8.258710 37 H 6.998687 9.201170 4.088246 5.644814 8.205436 38 H 8.185697 10.422310 5.852773 3.499673 9.235541 39 H 6.678494 8.772298 4.903726 3.502888 7.564352 40 H 5.169202 7.292991 2.534163 5.657003 6.281749 41 H 4.225249 4.639284 4.976990 10.786617 4.647895 42 H 7.159124 6.317343 8.323679 14.998264 7.180587 43 H 6.742181 6.135519 7.483393 14.767564 7.012081 44 H 3.278013 3.967226 4.105907 11.022500 4.132751 45 H 2.537510 4.196721 2.790536 9.267109 3.764136 46 H 5.688673 7.047281 3.015606 9.683349 6.736910 47 H 6.679879 7.986775 3.477838 10.572041 7.799474 48 H 6.128630 7.019343 4.198852 11.369855 7.048191 11 12 13 14 15 11 C 0.000000 12 C 2.538734 0.000000 13 C 3.427462 1.563036 0.000000 14 C 4.839448 2.560218 1.576603 0.000000 15 C 5.955715 3.943658 2.581767 1.543007 0.000000 16 C 5.494954 2.990879 2.542531 1.510852 2.493512 17 C 7.261751 4.824270 4.853030 3.934832 4.694808 18 C 6.735045 4.423425 4.307616 3.689587 4.369825 19 C 10.466257 9.019695 8.978608 8.952604 9.299845 20 C 7.458354 5.406335 5.322418 4.954394 5.503531 21 C 8.454368 6.460540 6.576108 6.172962 6.796498 22 C 9.339441 7.541446 7.644342 7.373127 7.914997 23 C 9.343738 7.728329 7.676785 7.573036 7.967927 24 C 8.451426 6.872543 6.636352 6.622395 6.903725 25 C 7.468632 5.670480 5.377962 5.257500 5.591291 26 C 3.364038 2.533458 1.531970 2.554484 3.018375 27 C 3.806909 3.607585 2.546839 3.642288 3.686538 28 C 4.472457 4.750049 3.823059 4.790257 4.677714 29 C 4.767202 5.110715 4.369049 5.147395 5.117336 30 C 4.415191 4.417177 3.863448 4.443581 4.656863 31 C 3.714252 3.128033 2.571948 3.144896 3.635695 32 H 3.138755 4.477696 5.251005 6.674494 7.692818 33 H 1.080538 2.874245 3.638422 4.919252 5.985511 34 H 4.435776 2.673169 1.936069 2.497125 3.102374 35 H 4.942205 2.751582 2.175135 1.092597 2.158292 36 H 8.175553 5.781234 5.911296 4.970512 5.693100 37 H 8.696149 6.619311 6.871158 6.341065 7.072966 38 H 10.177331 8.405563 8.607588 8.304208 8.892040 39 H 8.698536 7.322204 6.971749 7.095257 7.245048 40 H 6.915996 5.175144 4.656283 4.632570 4.823158 41 H 4.101364 3.851045 2.741859 3.885085 3.842142 42 H 5.598207 6.158562 5.452531 6.197456 6.079627 43 H 5.048666 5.094536 4.710374 5.115866 5.366660 44 H 2.726590 1.090555 2.194066 2.824183 4.244282 45 H 3.307004 1.090186 2.184491 2.745670 4.200625 46 H 6.148348 4.252595 2.806410 2.178426 1.092108 47 H 6.900840 4.733751 3.531616 2.178104 1.093088 48 H 5.943105 4.266587 2.848730 2.182986 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373166 0.000000 19 C 7.764937 6.629622 5.716930 0.000000 20 C 3.609881 2.541759 1.473815 4.243196 0.000000 21 C 4.741180 3.035916 2.509875 3.727124 1.406649 22 C 5.999501 4.416827 3.784480 2.458966 2.431258 23 C 6.349293 5.222466 4.284750 1.432189 2.811008 24 C 5.560830 4.957619 3.775655 2.459456 2.431250 25 C 4.174212 3.775134 2.495486 3.728537 1.405915 26 C 3.890148 6.287272 5.799272 10.351452 6.810060 27 C 4.902296 7.283507 6.603076 10.594595 7.423936 28 C 6.157125 8.575880 7.956497 11.934643 8.805625 29 C 6.608814 9.035091 8.602941 12.984298 9.603046 30 C 5.900658 8.260086 8.009827 12.797282 9.145305 31 C 4.557307 6.897143 6.654446 11.549660 7.812689 32 H 6.818192 8.011991 7.134482 9.012398 7.240515 33 H 5.773543 7.668633 7.277991 11.376895 8.148890 34 H 2.462201 4.228335 3.212995 7.143864 3.820915 35 H 2.123021 4.279096 4.347139 9.832672 5.719990 36 H 3.504853 1.079769 2.215453 6.623955 2.944431 37 H 4.849188 2.746683 2.735199 4.591260 2.165496 38 H 6.886944 5.078210 4.657121 2.680623 3.413684 39 H 6.200278 5.896340 4.644267 2.681839 3.413639 40 H 3.795024 4.047594 2.696652 4.600749 2.154887 41 H 4.924184 7.187496 6.331780 9.838331 6.966645 42 H 7.672214 10.100657 9.678617 14.002867 10.673022 43 H 6.542575 8.816286 8.707300 13.687583 9.917729 44 H 3.395845 5.166959 5.036524 9.927756 6.160952 45 H 2.576478 3.964317 3.575215 8.175710 4.520917 46 H 2.783400 4.826613 4.219705 8.618211 5.118217 47 H 2.696883 4.495164 4.407393 9.460744 5.596026 48 H 3.447915 5.727258 5.427227 10.283117 6.553969 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431389 1.405029 0.000000 25 C 2.419399 2.794911 2.418391 1.388995 0.000000 26 C 8.091076 9.134946 9.088597 7.971661 6.757536 27 C 8.763909 9.675298 9.429906 8.199988 7.111011 28 C 10.148816 11.061513 10.793045 9.541795 8.476032 29 C 10.909931 11.922135 11.780178 10.583580 9.436613 30 C 10.386761 11.498252 11.518873 10.416789 9.181482 31 C 9.028991 10.163204 10.243827 9.193319 7.927190 32 H 8.031082 8.487711 8.213535 7.434259 6.917160 33 H 9.169458 10.139516 10.203935 9.297392 8.234893 34 H 5.157692 6.050094 5.890984 4.763433 3.571985 35 H 6.827721 8.099723 8.429834 7.566590 6.188412 36 H 2.935685 4.260190 5.288893 5.300270 4.301350 37 H 1.084532 2.134441 3.394964 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879191 39 H 3.878829 3.413944 2.160503 1.084418 2.149948 40 H 3.401167 3.878218 3.399967 2.143910 1.083325 41 H 8.324065 9.121150 8.744410 7.462663 6.474952 42 H 11.986804 12.988444 12.818097 11.601122 10.475563 43 H 11.112691 12.276440 12.380450 11.324481 10.056460 44 H 7.136811 8.296856 8.606507 7.818932 6.578647 45 H 5.474787 6.574604 6.866434 6.133843 4.940589 46 H 6.476563 7.466556 7.349458 6.189974 4.957961 47 H 6.793783 7.952936 8.113965 7.148441 5.834511 48 H 7.861585 8.967950 8.973149 7.858327 6.573188 26 27 28 29 30 26 C 0.000000 27 C 1.399507 0.000000 28 C 2.414962 1.389198 0.000000 29 C 2.837142 2.436669 1.388864 0.000000 30 C 2.452985 2.794283 2.386850 1.394476 0.000000 31 C 1.399308 2.384159 2.725741 2.400064 1.388003 32 H 5.664383 5.663561 6.487658 7.245957 7.247509 33 H 3.225798 3.767628 4.184899 4.171132 3.677133 34 H 3.211010 3.627832 5.015602 5.902035 5.658316 35 H 2.778477 4.058260 5.016597 5.076276 4.121932 36 H 7.340369 8.358762 9.645767 10.074059 9.254364 37 H 8.397009 9.209907 10.581179 11.228993 10.582071 38 H 10.114768 10.700703 12.089122 12.920249 12.450130 39 H 8.189601 8.233851 9.522950 10.657277 10.631894 40 H 5.934499 6.171668 7.514779 8.524866 8.361907 41 H 2.151979 1.081699 2.148149 3.409430 3.875838 42 H 3.920688 3.412204 2.150774 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167982 1.084025 44 H 2.757235 4.012425 4.953919 5.012875 4.074231 45 H 3.476161 4.509329 5.736473 6.161656 5.453411 46 H 3.342689 3.675244 4.754154 5.459281 5.240842 47 H 4.028018 4.749089 5.660451 5.982207 5.426596 48 H 2.688279 3.216136 3.951084 4.258616 3.868046 31 32 33 34 35 31 C 0.000000 32 H 6.504943 0.000000 33 H 3.165009 4.168516 0.000000 34 H 4.453742 5.050625 5.017863 0.000000 35 H 2.850182 7.157299 4.816590 3.498232 0.000000 36 H 7.893933 8.815848 8.585662 5.269624 5.222393 37 H 9.202059 8.491094 9.344261 5.690126 6.843560 38 H 11.099281 9.249043 10.979425 7.074887 8.968630 39 H 9.484417 7.478224 9.572012 5.041272 8.101882 40 H 7.166096 6.537634 7.647249 2.778655 5.646405 41 H 3.373415 5.332219 4.325235 3.190932 4.540149 42 H 3.394399 8.027493 4.935840 6.955372 6.082860 43 H 2.138463 8.030895 4.164315 6.578305 4.592130 44 H 2.825515 5.171274 2.684525 3.653677 2.571348 45 H 4.122012 4.616358 3.792847 2.565686 3.035772 46 H 4.264885 7.480553 6.331544 2.684525 3.066727 47 H 4.448423 8.647999 6.897010 3.911512 2.516968 48 H 3.084551 7.941138 5.816952 3.775141 2.478503 36 37 38 39 40 36 H 0.000000 37 H 2.312016 0.000000 38 H 4.718008 2.457875 0.000000 39 H 6.314445 4.963105 4.309581 0.000000 40 H 4.775090 4.304875 4.962507 2.472684 0.000000 41 H 8.264000 8.880218 10.168321 7.394372 5.490162 42 H 11.135599 12.311431 13.991885 11.634044 9.543844 43 H 9.761288 11.224902 13.196974 11.592213 9.279087 44 H 6.057389 7.154875 9.107666 8.327721 6.129821 45 H 4.869505 5.585506 7.397108 6.695983 4.617796 46 H 5.836883 6.910240 8.490017 6.415739 4.083147 47 H 5.385207 6.977135 8.879368 7.568205 5.183739 48 H 6.721915 8.139344 9.955328 8.124097 5.739828 41 42 43 44 45 41 H 0.000000 42 H 4.293303 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499362 6.013297 4.549930 0.000000 45 H 4.589548 7.220595 6.101658 1.771256 0.000000 46 H 3.520960 6.412267 6.072809 4.786924 4.433890 47 H 4.921153 6.894696 6.003516 4.925210 4.845115 48 H 3.581035 5.153587 4.561019 4.435421 4.759806 46 47 48 46 H 0.000000 47 H 1.774914 0.000000 48 H 1.774195 1.770376 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): 0.2271351 0.0712711 0.0647939 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 3103.1995860303 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000080 0.000005 0.000008 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 2855 2428. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2976 910. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 4 cycles NFock= 4 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 0.000000300 0.000001148 0.000000840 2 9 0.000000715 0.000001365 0.000000627 3 9 -0.000000554 -0.000000136 -0.000000626 4 8 -0.000000480 -0.000000150 -0.000000341 5 7 -0.000000244 0.000001093 -0.000000254 6 7 0.000002379 -0.000000469 -0.000000485 7 7 0.000001378 0.000000054 0.000000048 8 7 -0.000000628 0.000000021 0.000000418 9 7 -0.000000814 -0.000002323 -0.000001747 10 6 0.000001331 -0.000002863 0.000000979 11 6 0.000002326 -0.000001451 0.000000424 12 6 0.000000353 -0.000000975 0.000000613 13 6 0.000000858 0.000001571 -0.000000375 14 6 -0.000001178 -0.000000203 0.000000881 15 6 -0.000000804 0.000001927 0.000000511 16 6 0.000000402 0.000000817 0.000000072 17 6 -0.000000534 0.000000933 0.000000231 18 6 0.000000356 0.000000354 -0.000000637 19 6 0.000000439 -0.000002505 -0.000000592 20 6 -0.000000250 -0.000000452 0.000000171 21 6 0.000000025 -0.000000387 -0.000000883 22 6 0.000000481 -0.000001215 -0.000000781 23 6 -0.000000982 -0.000001221 -0.000000811 24 6 -0.000000769 -0.000001243 -0.000001160 25 6 -0.000000529 -0.000000960 -0.000000445 26 6 -0.000000453 0.000000662 0.000000683 27 6 0.000000012 0.000000115 -0.000000631 28 6 -0.000001143 0.000000211 0.000000904 29 6 -0.000000370 0.000001065 0.000000099 30 6 0.000000408 0.000001060 0.000000349 31 6 -0.000000314 0.000000978 0.000001247 32 1 0.000001814 -0.000001365 -0.000000466 33 1 0.000001113 0.000000153 0.000000341 34 1 -0.000000133 -0.000000481 0.000000112 35 1 -0.000000270 0.000001535 0.000000534 36 1 0.000000171 0.000000803 0.000000616 37 1 0.000000209 -0.000000137 0.000000150 38 1 0.000000188 -0.000001154 -0.000000344 39 1 -0.000000747 -0.000001838 -0.000001186 40 1 -0.000000802 -0.000000685 -0.000000839 41 1 -0.000000631 -0.000000223 -0.000000376 42 1 -0.000000536 0.000000991 0.000000304 43 1 0.000000010 0.000001699 0.000000826 44 1 0.000000814 0.000000791 0.000000358 45 1 0.000001068 0.000000236 0.000000491 46 1 -0.000001255 0.000000524 -0.000000089 47 1 -0.000001512 0.000001068 0.000000248 48 1 -0.000001219 0.000001261 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002863 RMS 0.000000919 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 0.000000854 RMS 0.000000199 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= 1.19D-10 DEPred=-9.41D-11 R=-1.26D+00 Trust test=-1.26D+00 RLast= 2.14D-04 DXMaxT set to 6.02D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00114 0.00218 0.00230 0.00337 0.00411 Eigenvalues --- 0.00795 0.00903 0.01287 0.01520 0.01584 Eigenvalues --- 0.01739 0.01820 0.01931 0.02001 0.02020 Eigenvalues --- 0.02083 0.02091 0.02117 0.02129 0.02130 Eigenvalues --- 0.02133 0.02162 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02244 0.02300 Eigenvalues --- 0.02411 0.02436 0.02878 0.03235 0.04353 Eigenvalues --- 0.04574 0.04818 0.05138 0.05413 0.05531 Eigenvalues --- 0.05570 0.05905 0.06532 0.06729 0.07158 Eigenvalues --- 0.07389 0.08266 0.08665 0.09748 0.12494 Eigenvalues --- 0.14941 0.15773 0.15915 0.15974 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16010 0.16015 Eigenvalues --- 0.16042 0.16102 0.16334 0.17064 0.18267 Eigenvalues --- 0.19136 0.19615 0.20352 0.22008 0.22198 Eigenvalues --- 0.22236 0.22935 0.23024 0.23330 0.23765 Eigenvalues --- 0.23968 0.24092 0.24695 0.24790 0.24962 Eigenvalues --- 0.24999 0.25145 0.25382 0.25788 0.26739 Eigenvalues --- 0.27171 0.28253 0.28752 0.29374 0.29873 Eigenvalues --- 0.31911 0.32785 0.33881 0.34365 0.34505 Eigenvalues --- 0.34562 0.34804 0.34934 0.35305 0.35350 Eigenvalues --- 0.35388 0.35417 0.35477 0.35485 0.35507 Eigenvalues --- 0.35701 0.35868 0.36000 0.36163 0.36942 Eigenvalues --- 0.37906 0.38817 0.40848 0.41336 0.41880 Eigenvalues --- 0.42476 0.43308 0.44798 0.45123 0.45797 Eigenvalues --- 0.45958 0.46136 0.46304 0.46978 0.47268 Eigenvalues --- 0.47452 0.48382 0.48804 0.49967 0.51037 Eigenvalues --- 0.51676 0.52039 0.53421 0.54428 0.59221 Eigenvalues --- 0.63817 0.64125 1.26408 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-2.00176163D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.08186 0.20941 -0.38331 0.01501 0.07703 Iteration 1 RMS(Cart)= 0.00002190 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84791 0.00000 0.00000 0.00000 0.00000 1.84791 R7 2.57328 0.00000 0.00000 0.00000 0.00000 2.57328 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61974 0.00000 0.00000 0.00000 0.00000 2.61974 R15 2.19984 0.00000 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0.00000 0.00000 0.01475 D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D91 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D92 -3.13173 0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D95 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00496 0.00000 0.00000 0.00000 0.00000 0.00496 D101 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D102 0.01148 0.00000 0.00000 0.00000 0.00000 0.01148 D103 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D106 3.12975 0.00000 0.00000 0.00000 0.00000 3.12975 D107 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D108 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D122 -0.00070 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.676340D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978062 7.975128 6.703451 2 9 0 -2.001039 10.820089 2.785337 3 9 0 2.379406 9.352904 -0.091263 4 8 0 1.104265 8.429393 4.460071 5 7 0 1.122234 11.238727 5.082299 6 7 0 2.151705 10.963235 5.929992 7 7 0 2.681976 12.705549 4.573754 8 7 0 -0.489162 7.369674 6.503324 9 7 0 3.757963 4.172108 12.012745 10 6 0 3.055474 11.867762 5.582858 11 6 0 1.461665 12.276550 4.286200 12 6 0 -0.097869 10.448759 5.106089 13 6 0 -0.043799 9.199691 4.168015 14 6 0 -1.346253 8.336025 4.376289 15 6 0 -1.367691 7.103184 3.448651 16 6 0 -1.469778 7.886987 5.813570 17 6 0 -2.190618 7.267294 8.067867 18 6 0 -0.869423 7.017625 7.789132 19 6 0 2.975917 4.656488 11.299360 20 6 0 0.119487 6.418435 8.703003 21 6 0 -0.123850 6.332842 10.085798 22 6 0 0.805502 5.754657 10.939026 23 6 0 2.012672 5.251626 10.422357 24 6 0 2.270936 5.338640 9.044012 25 6 0 1.332032 5.916208 8.198919 26 6 0 0.074510 9.649257 2.708281 27 6 0 1.188531 9.290264 1.941011 28 6 0 1.290359 9.716684 0.622805 29 6 0 0.318982 10.499685 0.012658 30 6 0 -0.796940 10.865658 0.764552 31 6 0 -0.895964 10.438886 2.081600 32 1 0 4.014323 11.929461 6.079311 33 1 0 0.799430 12.681931 3.534751 34 1 0 0.940141 7.994697 5.320501 35 1 0 -2.206334 8.967448 4.141054 36 1 0 -2.741284 7.060746 8.973410 37 1 0 -1.039631 6.735703 10.504437 38 1 0 0.607947 5.696911 12.003617 39 1 0 3.201425 4.951793 8.643385 40 1 0 1.530166 5.975195 7.135502 41 1 0 1.968022 8.681261 2.378713 42 1 0 0.434962 10.812074 -1.018612 43 1 0 -1.588697 11.474976 0.343882 44 1 0 -0.933571 11.092786 4.830149 45 1 0 -0.234099 10.124418 6.137956 46 1 0 -0.485611 6.482781 3.621092 47 1 0 -2.260335 6.501664 3.638923 48 1 0 -1.379388 7.409154 2.400122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939634 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680224 4.261816 4.815963 0.000000 5 N 5.485584 3.899503 5.648234 2.877473 0.000000 6 N 5.986780 5.211011 6.237029 3.110974 1.361723 7 N 7.677795 5.355748 5.752753 4.559344 2.200678 8 N 2.569290 5.292879 7.459924 2.799446 4.425549 9 N 9.382196 12.747816 13.238129 9.066944 10.242815 10 C 7.267179 5.872996 6.243175 4.109776 2.093721 11 C 6.637508 4.045268 5.343420 3.867633 1.351320 12 C 4.118972 3.024208 5.860910 2.437275 1.453707 13 C 4.066681 2.892797 4.902738 1.413049 2.520558 14 C 2.865088 3.021662 5.905387 2.453726 3.875249 15 C 3.734608 3.828380 5.624320 2.982006 5.096199 16 C 1.753447 4.249178 7.199457 2.958354 4.299702 17 C 1.727058 6.368942 9.581561 5.022243 5.971674 18 C 2.557709 6.385707 8.837933 4.119610 5.395493 19 C 8.221048 11.629646 12.335252 8.032047 9.241963 20 C 4.002039 7.673980 9.542404 4.797522 6.111482 21 C 4.720583 8.772454 10.906862 6.128018 7.117263 22 C 6.098029 10.000896 11.708622 7.015721 8.029732 23 C 6.793759 10.268482 11.291199 6.817057 8.071833 24 C 6.323075 9.352383 9.978944 5.650345 7.199008 25 C 5.005246 8.028965 9.035208 4.510761 6.171430 26 C 5.299273 2.384259 3.638381 2.370070 3.043041 27 C 6.463042 3.636841 2.356320 2.663431 3.697106 28 C 7.630642 4.089909 1.352129 4.051710 4.715079 29 C 7.874680 3.629450 2.360350 4.968124 5.185813 30 C 6.955787 2.352765 3.620776 4.817346 4.739762 31 C 5.636199 1.364461 4.077835 3.700824 3.703655 32 H 8.057279 6.947341 6.883864 4.831238 3.136133 33 H 6.816458 3.445390 5.169790 4.362708 2.140547 34 H 4.155147 4.802129 5.762239 0.977874 3.257856 35 H 2.854144 2.304863 6.252208 3.369174 4.138117 36 H 2.458633 7.278246 10.660382 6.085365 6.893695 37 H 4.443106 8.785842 11.437151 6.633192 7.372277 38 H 6.792753 10.864182 12.758937 8.038525 8.881490 39 H 7.147724 9.788731 9.815272 5.830258 7.518638 40 H 4.950810 7.407182 8.022236 3.655464 5.664523 41 H 6.608004 4.526960 2.592513 2.267501 3.816459 42 H 8.906585 4.517100 2.601926 6.011747 6.154306 43 H 7.390764 2.561173 4.520883 5.785381 5.464207 44 H 4.172408 2.322738 6.182500 3.373929 2.076346 45 H 3.531086 3.853063 6.799178 2.734891 2.048349 46 H 4.235604 4.669823 5.497955 2.649696 5.228701 47 H 3.475278 4.409607 6.600837 3.963704 5.997071 48 H 4.625443 3.488454 4.910570 3.384199 5.302622 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496284 6.500071 0.000000 9 N 9.257395 11.371717 7.656122 0.000000 10 C 1.324942 1.363700 5.800388 10.052861 0.000000 11 C 2.214273 1.325099 5.727024 11.430418 2.094912 12 C 2.450323 3.619948 3.403843 10.097806 3.490623 13 C 3.321880 4.459318 3.000164 10.063289 4.327341 14 C 4.642406 5.946290 2.488518 10.084974 5.770977 15 C 5.783009 7.003725 3.189649 10.402271 6.842546 16 C 4.753104 6.480181 1.305750 8.919606 6.031393 17 C 6.089849 8.094790 2.313705 7.779965 7.406826 18 C 5.305795 7.436637 1.386304 6.881030 6.617877 19 C 8.323732 10.493215 6.509233 1.164103 9.202565 20 C 5.698659 7.946374 2.472629 5.407299 6.931847 21 C 6.624909 8.880692 3.747345 4.842558 7.811525 22 C 7.350644 9.610034 4.894884 3.517721 8.433325 23 C 7.267954 9.498163 5.109218 2.596292 8.263259 24 C 6.430195 8.626906 4.265950 3.519293 7.431321 25 C 5.593959 7.814047 2.881727 4.844821 6.725699 26 C 4.052247 4.429424 4.462800 11.407894 4.697990 27 C 4.431536 4.563539 5.226665 11.586083 4.836531 28 C 5.519243 5.145864 6.576904 12.905895 5.687258 29 C 6.211972 5.590454 7.251125 13.995246 6.355089 30 C 5.948597 5.477051 6.726823 13.859026 6.249911 31 C 4.936937 4.914291 5.397888 12.631674 5.469402 32 H 2.103624 2.155031 6.422836 9.769743 1.081509 33 H 3.243415 2.150364 6.220367 12.371191 3.153941 34 H 3.263677 5.077770 1.957711 8.206000 4.420871 35 H 5.116245 6.168971 3.328946 10.978690 6.178774 36 H 6.959393 8.979562 3.356905 7.734468 8.258671 37 H 6.998729 9.201219 4.088256 5.644814 8.205478 38 H 8.185736 10.422354 5.852777 3.499673 9.235580 39 H 6.678462 8.772255 4.903717 3.502888 7.564308 40 H 5.169150 7.292935 2.534147 5.657004 6.281690 41 H 4.225249 4.639270 4.976990 10.786608 4.647891 42 H 7.159131 6.317348 8.323680 14.998258 7.180597 43 H 6.742189 6.135535 7.483397 14.767567 7.012096 44 H 3.278012 3.967232 4.105920 11.022520 4.132752 45 H 2.537503 4.196720 2.790550 9.267130 3.764130 46 H 5.688667 7.047271 3.015602 9.683335 6.736901 47 H 6.679874 7.986773 3.477829 10.572022 7.799469 48 H 6.128628 7.019341 4.198848 11.369844 7.048191 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427455 1.563035 0.000000 14 C 4.839448 2.560218 1.576605 0.000000 15 C 5.955708 3.943656 2.581766 1.543006 0.000000 16 C 5.494951 2.990876 2.542530 1.510851 2.493513 17 C 7.261738 4.824257 4.853024 3.934831 4.694816 18 C 6.735043 4.423426 4.307617 3.689587 4.369825 19 C 10.466266 9.019711 8.978612 8.952602 9.299833 20 C 7.458359 5.406344 5.322422 4.954393 5.503526 21 C 8.454399 6.460569 6.576123 6.172966 6.796491 22 C 9.339472 7.541474 7.644356 7.373130 7.914987 23 C 9.343746 7.728343 7.676789 7.573034 7.967916 24 C 8.451408 6.872539 6.636344 6.622388 6.903715 25 C 7.468609 5.670470 5.377952 5.257493 5.591284 26 C 3.364030 2.533457 1.531969 2.554486 3.018374 27 C 3.806891 3.607584 2.546839 3.642291 3.686539 28 C 4.472440 4.750048 3.823058 4.790259 4.677715 29 C 4.767193 5.110714 4.369048 5.147398 5.117336 30 C 4.415192 4.417177 3.863447 4.443583 4.656861 31 C 3.714255 3.128033 2.571948 3.144897 3.635693 32 H 3.138754 4.477696 5.251005 6.674492 7.692814 33 H 1.080538 2.874248 3.638413 4.919252 5.985503 34 H 4.435768 2.673174 1.936072 2.497126 3.102371 35 H 4.942210 2.751581 2.175137 1.092597 2.158292 36 H 8.175533 5.781215 5.911289 4.970510 5.693111 37 H 8.696203 6.619355 6.871184 6.341077 7.072961 38 H 10.177378 8.405601 8.607608 8.304213 8.892029 39 H 8.698500 7.322189 6.971733 7.095246 7.245037 40 H 6.915945 5.175113 4.656257 4.632555 4.823153 41 H 4.101341 3.851043 2.741859 3.885088 3.842144 42 H 5.598200 6.158561 5.452530 6.197459 6.079627 43 H 5.048673 5.094537 4.710374 5.115867 5.366657 44 H 2.726598 1.090555 2.194065 2.824185 4.244281 45 H 3.307006 1.090186 2.184492 2.745671 4.200625 46 H 6.148334 4.252593 2.806408 2.178426 1.092108 47 H 6.900838 4.733751 3.531617 2.178104 1.093088 48 H 5.943098 4.266585 2.848730 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373166 0.000000 19 C 7.764936 6.629627 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741184 3.035914 2.509876 3.727124 1.406649 22 C 5.999503 4.416827 3.784481 2.458967 2.431258 23 C 6.349292 5.222470 4.284751 1.432189 2.811009 24 C 5.560825 4.957624 3.775655 2.459457 2.431250 25 C 4.174206 3.775139 2.495485 3.728537 1.405915 26 C 3.890147 6.287267 5.799272 10.351452 6.810062 27 C 4.902296 7.283504 6.603074 10.594590 7.423934 28 C 6.157125 8.575877 7.956496 11.934636 8.805623 29 C 6.608814 9.035089 8.602941 12.984295 9.603046 30 C 5.900658 8.260083 8.009828 12.797282 9.145307 31 C 4.557307 6.897139 6.654447 11.549662 7.812692 32 H 6.818180 8.011957 7.134466 9.012400 7.240506 33 H 5.773543 7.668626 7.277994 11.376906 8.148898 34 H 2.462200 4.228332 3.212994 7.143863 3.820916 35 H 2.123021 4.279092 4.347139 9.832673 5.719990 36 H 3.504852 1.079769 2.215454 6.623963 2.944434 37 H 4.849198 2.746677 2.735202 4.591260 2.165497 38 H 6.886948 5.078208 4.657122 2.680623 3.413684 39 H 6.200271 5.896346 4.644267 2.681840 3.413640 40 H 3.795012 4.047599 2.696649 4.600750 2.154887 41 H 4.924183 7.187494 6.331778 9.838323 6.966643 42 H 7.672215 10.100656 9.678617 14.002862 10.673022 43 H 6.542576 8.816283 8.707301 13.687586 9.917733 44 H 3.395847 5.166950 5.036530 9.927775 6.160965 45 H 2.576476 3.964301 3.575218 8.175730 4.520929 46 H 2.783404 4.826626 4.219707 8.618198 5.118213 47 H 2.696885 4.495175 4.407391 9.460725 5.596016 48 H 3.447915 5.727264 5.427227 10.283107 6.553965 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091089 9.134957 9.088598 7.971650 6.757524 27 C 8.763918 9.675304 9.429901 8.199973 7.110996 28 C 10.148824 11.061518 10.793039 9.541778 8.476017 29 C 10.909942 11.922144 11.780176 10.583566 9.436599 30 C 10.386775 11.498264 11.518874 10.416777 9.181470 31 C 9.029006 10.163218 10.243830 9.193310 7.927179 32 H 8.031100 8.487731 8.213534 7.434230 6.917126 33 H 9.169492 10.139549 10.203945 9.297376 8.234873 34 H 5.157703 6.050102 5.890984 4.763422 3.571972 35 H 6.827728 8.099729 8.429834 7.566584 6.188406 36 H 2.935678 4.260188 5.288899 5.300281 4.301360 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879190 39 H 3.878828 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878218 3.399967 2.143910 1.083325 41 H 8.324071 9.121153 8.744404 7.462646 6.474936 42 H 11.986814 12.988452 12.818093 11.601107 10.475549 43 H 11.112707 12.276455 12.380453 11.324472 10.056449 44 H 7.136845 8.296889 8.606526 7.818932 6.578641 45 H 5.474821 6.574638 6.866453 6.133844 4.940584 46 H 6.476556 7.466546 7.349447 6.189965 4.957957 47 H 6.793767 7.952917 8.113948 7.148428 5.834503 48 H 7.861580 8.967942 8.973140 7.858318 6.573183 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414963 1.389197 0.000000 29 C 2.837142 2.436669 1.388864 0.000000 30 C 2.452985 2.794283 2.386850 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400064 1.388004 32 H 5.664389 5.663567 6.487667 7.245970 7.247523 33 H 3.225782 3.767600 4.184870 4.171111 3.677126 34 H 3.211010 3.627830 5.015600 5.902034 5.658316 35 H 2.778480 4.058264 5.016602 5.076281 4.121936 36 H 7.340363 8.358758 9.645764 10.074056 9.254360 37 H 8.397033 9.209927 10.581198 11.229017 10.582098 38 H 10.114785 10.700715 12.089133 12.920265 12.450150 39 H 8.189581 8.233826 9.522923 10.657253 10.631874 40 H 5.934472 6.171640 7.514750 8.524839 8.361881 41 H 2.151979 1.081699 2.148148 3.409430 3.875838 42 H 3.920688 3.412204 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757232 4.012421 4.953915 5.012872 4.074228 45 H 3.476161 4.509328 5.736472 6.161656 5.453412 46 H 3.342683 3.675240 4.754148 5.459275 5.240835 47 H 4.028019 4.749092 5.660455 5.982210 5.426598 48 H 2.688279 3.216141 3.951088 4.258617 3.868042 31 32 33 34 35 31 C 0.000000 32 H 6.504954 0.000000 33 H 3.165006 4.168516 0.000000 34 H 4.453742 5.050620 5.017854 0.000000 35 H 2.850184 7.157299 4.816597 3.498234 0.000000 36 H 7.893927 8.815805 8.585650 5.269620 5.222389 37 H 9.202086 8.491132 9.344319 5.690146 6.843575 38 H 11.099302 9.249080 10.979474 7.074900 8.968639 39 H 9.484398 7.478178 9.571977 5.041253 8.101872 40 H 7.166071 6.537574 7.647201 2.778623 5.646391 41 H 3.373415 5.332220 4.325203 3.190929 4.540153 42 H 3.394399 8.027508 4.935820 6.955370 6.082865 43 H 2.138464 8.030911 4.164318 6.578306 4.592134 44 H 2.825513 5.171275 2.684536 3.653683 2.571349 45 H 4.122012 4.616352 3.792852 2.565694 3.035771 46 H 4.264878 7.480546 6.331528 2.684521 3.066727 47 H 4.448424 8.647994 6.897007 3.911508 2.516971 48 H 3.084546 7.941141 5.816941 3.775140 2.478500 36 37 38 39 40 36 H 0.000000 37 H 2.311995 0.000000 38 H 4.718002 2.457873 0.000000 39 H 6.314458 4.963105 4.309581 0.000000 40 H 4.775103 4.304875 4.962507 2.472685 0.000000 41 H 8.263997 8.880235 10.168330 7.394345 5.490133 42 H 11.135596 12.311454 13.991900 11.634019 9.543817 43 H 9.761283 11.224931 13.196996 11.592194 9.279063 44 H 6.057374 7.154926 9.107710 8.327710 6.129795 45 H 4.869483 5.585556 7.397151 6.695973 4.617768 46 H 5.836900 6.910235 8.490005 6.415730 4.083146 47 H 5.385224 6.977118 8.879346 7.568194 5.183737 48 H 6.721924 8.139342 9.955320 8.124088 5.739823 41 42 43 44 45 41 H 0.000000 42 H 4.293303 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499359 6.013293 4.549929 0.000000 45 H 4.589547 7.220594 6.101659 1.771258 0.000000 46 H 3.520957 6.412261 6.072802 4.786923 4.433891 47 H 4.921155 6.894700 6.003518 4.925213 4.845116 48 H 3.581042 5.153588 4.561014 4.435417 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271353 0.0712711 0.0647939 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 3103.2002262116 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000042 0.000002 0.000003 Rot= 1.000000 0.000000 -0.000001 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2950 909. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2950 909. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 3 cycles NFock= 3 Conv=0.72D-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 0.000000124 0.000001196 0.000000638 2 9 0.000000595 0.000001401 0.000000819 3 9 -0.000000657 -0.000000127 -0.000000545 4 8 -0.000000328 -0.000000147 -0.000000461 5 7 0.000000837 -0.000000262 -0.000000561 6 7 0.000001810 -0.000000245 0.000000512 7 7 0.000001565 -0.000001219 -0.000000435 8 7 -0.000000658 0.000000244 -0.000000088 9 7 -0.000000735 -0.000002352 -0.000001696 10 6 0.000001493 -0.000001814 0.000000308 11 6 0.000001235 0.000000140 0.000001025 12 6 0.000000601 -0.000000405 0.000000124 13 6 0.000000400 0.000000661 0.000000221 14 6 -0.000000545 0.000000491 0.000000708 15 6 -0.000001164 0.000001393 0.000000264 16 6 0.000000197 0.000000905 0.000000226 17 6 -0.000000322 0.000000808 0.000000422 18 6 0.000000150 0.000000200 -0.000000176 19 6 0.000000197 -0.000002426 -0.000000755 20 6 -0.000000245 -0.000000428 0.000000029 21 6 0.000000063 -0.000000509 -0.000000388 22 6 0.000000051 -0.000001028 -0.000000667 23 6 -0.000000666 -0.000001332 -0.000000871 24 6 -0.000000783 -0.000001257 -0.000001235 25 6 -0.000000291 -0.000001008 -0.000000627 26 6 -0.000000225 0.000000626 0.000000279 27 6 -0.000000234 0.000000093 -0.000000305 28 6 -0.000001008 0.000000350 0.000000461 29 6 -0.000000295 0.000000946 0.000000120 30 6 0.000000122 0.000001154 0.000000589 31 6 -0.000000057 0.000000986 0.000000763 32 1 0.000001729 -0.000001620 -0.000000376 33 1 0.000001416 0.000000156 0.000000537 34 1 -0.000000412 -0.000000277 0.000000028 35 1 -0.000000091 0.000001396 0.000000591 36 1 0.000000180 0.000000748 0.000000605 37 1 0.000000306 -0.000000132 0.000000102 38 1 0.000000197 -0.000001124 -0.000000392 39 1 -0.000000751 -0.000001824 -0.000001210 40 1 -0.000000741 -0.000000782 -0.000000684 41 1 -0.000000681 -0.000000178 -0.000000333 42 1 -0.000000482 0.000000966 0.000000332 43 1 0.000000064 0.000001672 0.000000893 44 1 0.000000921 0.000000694 0.000000589 45 1 0.000000893 0.000000213 0.000000392 46 1 -0.000001281 0.000000623 -0.000000087 47 1 -0.000001314 0.000001280 0.000000225 48 1 -0.000001178 0.000001154 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002426 RMS 0.000000831 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 0.000000787 RMS 0.000000118 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -4.59D-11 DEPred=-3.68D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.11D-04 DXMaxT set to 6.02D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00111 0.00214 0.00230 0.00331 0.00407 Eigenvalues --- 0.00797 0.00905 0.01301 0.01474 0.01574 Eigenvalues --- 0.01740 0.01821 0.01950 0.02004 0.02022 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02133 Eigenvalues --- 0.02135 0.02161 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02228 0.02248 0.02302 Eigenvalues --- 0.02417 0.02436 0.03070 0.04177 0.04408 Eigenvalues --- 0.04736 0.04860 0.05142 0.05350 0.05522 Eigenvalues --- 0.05588 0.05887 0.06533 0.06744 0.07188 Eigenvalues --- 0.07417 0.08264 0.08518 0.09738 0.12208 Eigenvalues --- 0.14538 0.15772 0.15900 0.15973 0.15998 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16020 0.16094 0.16337 0.17011 0.18268 Eigenvalues --- 0.19139 0.19495 0.20286 0.21998 0.22175 Eigenvalues --- 0.22474 0.22927 0.23020 0.23184 0.23724 Eigenvalues --- 0.23788 0.24123 0.24675 0.24827 0.24947 Eigenvalues --- 0.24999 0.25207 0.25421 0.25775 0.26585 Eigenvalues --- 0.27159 0.28123 0.28845 0.29343 0.29674 Eigenvalues --- 0.31954 0.33018 0.33921 0.34331 0.34507 Eigenvalues --- 0.34529 0.34801 0.34931 0.35303 0.35350 Eigenvalues --- 0.35387 0.35418 0.35460 0.35481 0.35514 Eigenvalues --- 0.35693 0.35874 0.36015 0.36049 0.36889 Eigenvalues --- 0.37866 0.38661 0.40507 0.41252 0.41855 Eigenvalues --- 0.42458 0.43382 0.44796 0.45163 0.45384 Eigenvalues --- 0.45932 0.46231 0.46289 0.46882 0.47248 Eigenvalues --- 0.47444 0.48520 0.48767 0.49820 0.51115 Eigenvalues --- 0.51704 0.52106 0.53092 0.54485 0.58076 Eigenvalues --- 0.63569 0.64474 1.26061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-7.36928260D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.73110 0.46937 -0.21170 -0.12463 0.13585 Iteration 1 RMS(Cart)= 0.00000805 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84791 0.00000 0.00000 0.00000 0.00000 1.84791 R7 2.57328 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61974 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06378 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65679 0.00000 0.00000 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D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D91 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D92 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D95 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00496 0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D102 0.01148 0.00000 0.00000 0.00000 0.00000 0.01148 D103 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D106 3.12975 0.00000 0.00000 0.00000 0.00000 3.12975 D107 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D108 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.215050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978060 7.975130 6.703450 2 9 0 -2.001041 10.820085 2.785335 3 9 0 2.379409 9.352908 -0.091263 4 8 0 1.104266 8.429396 4.460072 5 7 0 1.122229 11.238730 5.082301 6 7 0 2.151700 10.963238 5.929995 7 7 0 2.681973 12.705552 4.573757 8 7 0 -0.489160 7.369673 6.503324 9 7 0 3.757960 4.172099 12.012743 10 6 0 3.055471 11.867763 5.582860 11 6 0 1.461660 12.276557 4.286206 12 6 0 -0.097872 10.448760 5.106088 13 6 0 -0.043798 9.199692 4.168014 14 6 0 -1.346251 8.336023 4.376288 15 6 0 -1.367685 7.103181 3.448652 16 6 0 -1.469776 7.886987 5.813569 17 6 0 -2.190617 7.267297 8.067868 18 6 0 -0.869421 7.017627 7.789132 19 6 0 2.975915 4.656481 11.299359 20 6 0 0.119488 6.418436 8.703003 21 6 0 -0.123844 6.332855 10.085800 22 6 0 0.805508 5.754668 10.939028 23 6 0 2.012671 5.251622 10.422356 24 6 0 2.270929 5.338624 9.044009 25 6 0 1.332026 5.916195 8.198917 26 6 0 0.074511 9.649258 2.708280 27 6 0 1.188533 9.290267 1.941011 28 6 0 1.290360 9.716686 0.622805 29 6 0 0.318982 10.499684 0.012657 30 6 0 -0.796941 10.865655 0.764550 31 6 0 -0.895964 10.438883 2.081598 32 1 0 4.014321 11.929461 6.079311 33 1 0 0.799425 12.681940 3.534759 34 1 0 0.940143 7.994701 5.320503 35 1 0 -2.206333 8.967444 4.141052 36 1 0 -2.741281 7.060749 8.973411 37 1 0 -1.039619 6.735727 10.504440 38 1 0 0.607957 5.696931 12.003620 39 1 0 3.201413 4.951766 8.643381 40 1 0 1.530155 5.975173 7.135498 41 1 0 1.968025 8.681266 2.378714 42 1 0 0.434961 10.812073 -1.018613 43 1 0 -1.588700 11.474972 0.343880 44 1 0 -0.933575 11.092784 4.830145 45 1 0 -0.234104 10.124419 6.137955 46 1 0 -0.485603 6.482782 3.621093 47 1 0 -2.260327 6.501658 3.638923 48 1 0 -1.379383 7.409150 2.400122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939632 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680223 4.261815 4.815964 0.000000 5 N 5.485579 3.899504 5.648238 2.877473 0.000000 6 N 5.986774 5.211011 6.237032 3.110973 1.361724 7 N 7.677790 5.355750 5.752754 4.559342 2.200678 8 N 2.569290 5.292879 7.459925 2.799446 4.425549 9 N 9.382196 12.747818 13.238132 9.066946 10.242821 10 C 7.267174 5.872997 6.243175 4.109772 2.093721 11 C 6.637504 4.045272 5.343428 3.867636 1.351319 12 C 4.118967 3.024207 5.860911 2.437275 1.453708 13 C 4.066680 2.892797 4.902739 1.413048 2.520559 14 C 2.865088 3.021662 5.905388 2.453727 3.875249 15 C 3.734610 3.828381 5.624320 2.982006 5.096199 16 C 1.753447 4.249177 7.199458 2.958354 4.299700 17 C 1.727058 6.368940 9.581561 5.022243 5.971670 18 C 2.557709 6.385706 8.837933 4.119609 5.395491 19 C 8.221048 11.629648 12.335255 8.032049 9.241968 20 C 4.002038 7.673979 9.542405 4.797522 6.111482 21 C 4.720583 8.772450 10.906860 6.128014 7.117254 22 C 6.098028 10.000893 11.708621 7.015718 8.029726 23 C 6.793758 10.268483 11.291201 6.817058 8.071836 24 C 6.323074 9.352387 9.978949 5.650350 7.199020 25 C 5.005245 8.028969 9.035213 4.510766 6.171441 26 C 5.299272 2.384259 3.638381 2.370070 3.043043 27 C 6.463042 3.636841 2.356320 2.663431 3.697108 28 C 7.630641 4.089908 1.352129 4.051711 4.715081 29 C 7.874680 3.629450 2.360350 4.968125 5.185816 30 C 6.955785 2.352765 3.620776 4.817346 4.739765 31 C 5.636197 1.364461 4.077835 3.700824 3.703657 32 H 8.057275 6.947343 6.883861 4.831233 3.136134 33 H 6.816454 3.445395 5.169801 4.362713 2.140547 34 H 4.155146 4.802128 5.762241 0.977874 3.257855 35 H 2.854144 2.304862 6.252207 3.369175 4.138117 36 H 2.458633 7.278245 10.660383 6.085364 6.893691 37 H 4.443106 8.785835 11.437146 6.633185 7.372260 38 H 6.792754 10.864177 12.758934 8.038520 8.881479 39 H 7.147723 9.788738 9.815281 5.830266 7.518658 40 H 4.950808 7.407188 8.022244 3.655475 5.664544 41 H 6.608005 4.526960 2.592513 2.267503 3.816461 42 H 8.906584 4.517100 2.601926 6.011748 6.154310 43 H 7.390761 2.561173 4.520883 5.785381 5.464209 44 H 4.172405 2.322735 6.182499 3.373928 2.076346 45 H 3.531080 3.853061 6.799179 2.734892 2.048349 46 H 4.235607 4.669822 5.497955 2.649693 5.228700 47 H 3.475283 4.409609 6.600838 3.963703 5.997073 48 H 4.625444 3.488455 4.910571 3.384199 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 4.496283 6.500070 0.000000 9 N 9.257401 11.371722 7.656122 0.000000 10 C 1.324941 1.363701 5.800386 10.052866 0.000000 11 C 2.214273 1.325099 5.727025 11.430424 2.094913 12 C 2.450324 3.619948 3.403843 10.097811 3.490624 13 C 3.321880 4.459317 3.000165 10.063291 4.327339 14 C 4.642406 5.946290 2.488518 10.084973 5.770976 15 C 5.783008 7.003724 3.189647 10.402266 6.842543 16 C 4.753101 6.480179 1.305750 8.919606 6.031390 17 C 6.089844 8.094786 2.313705 7.779965 7.406821 18 C 5.305791 7.436634 1.386304 6.881030 6.617873 19 C 8.323736 10.493220 6.509233 1.164103 9.202569 20 C 5.698657 7.946372 2.472629 5.407299 6.931844 21 C 6.624897 8.880680 3.747343 4.842559 7.811512 22 C 7.350636 9.610025 4.894882 3.517721 8.433315 23 C 7.267957 9.498165 5.109218 2.596293 8.263260 24 C 6.430208 8.626918 4.265950 3.519293 7.431333 25 C 5.593971 7.814058 2.881727 4.844822 6.725710 26 C 4.052247 4.429424 4.462801 11.407896 4.697989 27 C 4.431537 4.563539 5.226666 11.586086 4.836529 28 C 5.519245 5.145866 6.576904 12.905897 5.687258 29 C 6.211975 5.590458 7.251126 13.995248 6.355091 30 C 5.948599 5.477054 6.726823 13.859028 6.249913 31 C 4.936939 4.914293 5.397888 12.631676 5.469404 32 H 2.103625 2.155031 6.422834 9.769749 1.081509 33 H 3.243415 2.150364 6.220370 12.371198 3.153942 34 H 3.263673 5.077767 1.957711 8.206001 4.420866 35 H 5.116245 6.168972 3.328946 10.978691 6.178774 36 H 6.959387 8.979557 3.356905 7.734466 8.258666 37 H 6.998708 9.201198 4.088254 5.644814 8.205456 38 H 8.185723 10.422340 5.852776 3.499674 9.235564 39 H 6.678485 8.772277 4.903718 3.502888 7.564330 40 H 5.169173 7.292955 2.534149 5.657005 6.281711 41 H 4.225249 4.639269 4.976992 10.786611 4.647888 42 H 7.159134 6.317352 8.323681 14.998261 7.180600 43 H 6.742192 6.135539 7.483396 14.767569 7.012099 44 H 3.278014 3.967234 4.105921 11.022527 4.132755 45 H 2.537504 4.196721 2.790551 9.267137 3.764131 46 H 5.688663 7.047267 3.015600 9.683329 6.736896 47 H 6.679873 7.986773 3.477826 10.572014 7.799467 48 H 6.128629 7.019342 4.198847 11.369840 7.048190 11 12 13 14 15 11 C 0.000000 12 C 2.538738 0.000000 13 C 3.427458 1.563035 0.000000 14 C 4.839451 2.560218 1.576606 0.000000 15 C 5.955712 3.943655 2.581766 1.543006 0.000000 16 C 5.494950 2.990874 2.542530 1.510851 2.493513 17 C 7.261734 4.824254 4.853024 3.934830 4.694817 18 C 6.735041 4.423425 4.307617 3.689586 4.369824 19 C 10.466271 9.019715 8.978614 8.952601 9.299829 20 C 7.458358 5.406344 5.322422 4.954392 5.503524 21 C 8.454390 6.460563 6.576120 6.172964 6.796490 22 C 9.339465 7.541471 7.644353 7.373128 7.914985 23 C 9.343749 7.728346 7.676790 7.573033 7.967912 24 C 8.451421 6.872549 6.636349 6.622387 6.903709 25 C 7.468622 5.670480 5.377957 5.257493 5.591279 26 C 3.364035 2.533457 1.531969 2.554486 3.018375 27 C 3.806897 3.607584 2.546839 3.642292 3.686540 28 C 4.472448 4.750048 3.823058 4.790259 4.677715 29 C 4.767202 5.110715 4.369048 5.147398 5.117337 30 C 4.415199 4.417177 3.863447 4.443583 4.656861 31 C 3.714261 3.128033 2.571947 3.144897 3.635693 32 H 3.138754 4.477697 5.251002 6.674490 7.692811 33 H 1.080538 2.874249 3.638418 4.919257 5.985510 34 H 4.435768 2.673173 1.936072 2.497127 3.102371 35 H 4.942213 2.751581 2.175138 1.092597 2.158292 36 H 8.175528 5.781212 5.911289 4.970510 5.693113 37 H 8.696185 6.619343 6.871177 6.341074 7.072963 38 H 10.177365 8.405594 8.607604 8.304212 8.892029 39 H 8.698521 7.322203 6.971741 7.095247 7.245030 40 H 6.915967 5.175129 4.656266 4.632556 4.823144 41 H 4.101347 3.851044 2.741859 3.885090 3.842145 42 H 5.598208 6.158561 5.452530 6.197459 6.079627 43 H 5.048680 5.094537 4.710374 5.115867 5.366657 44 H 2.726598 1.090555 2.194064 2.824185 4.244279 45 H 3.307006 1.090186 2.184492 2.745670 4.200623 46 H 6.148336 4.252591 2.806406 2.178426 1.092108 47 H 6.900842 4.733751 3.531618 2.178104 1.093089 48 H 5.943104 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629626 5.716932 0.000000 20 C 3.609880 2.541760 1.473815 4.243197 0.000000 21 C 4.741183 3.035915 2.509876 3.727125 1.406648 22 C 5.999502 4.416828 3.784480 2.458967 2.431258 23 C 6.349291 5.222469 4.284751 1.432190 2.811008 24 C 5.560825 4.957623 3.775654 2.459457 2.431250 25 C 4.174206 3.775137 2.495485 3.728538 1.405915 26 C 3.890147 6.287267 5.799272 10.351454 6.810062 27 C 4.902296 7.283504 6.603075 10.594592 7.423935 28 C 6.157125 8.575877 7.956496 11.934638 8.805624 29 C 6.608814 9.035089 8.602941 12.984297 9.603047 30 C 5.900658 8.260082 8.009827 12.797284 9.145307 31 C 4.557306 6.897137 6.654446 11.549664 7.812691 32 H 6.818177 8.011953 7.134462 9.012404 7.240503 33 H 5.773545 7.668623 7.277993 11.376911 8.148898 34 H 2.462200 4.228331 3.212993 7.143864 3.820915 35 H 2.123021 4.279092 4.347139 9.832673 5.719990 36 H 3.504853 1.079769 2.215454 6.623962 2.944433 37 H 4.849196 2.746679 2.735202 4.591261 2.165497 38 H 6.886947 5.078209 4.657122 2.680624 3.413684 39 H 6.200271 5.896345 4.644266 2.681840 3.413640 40 H 3.795012 4.047597 2.696649 4.600751 2.154887 41 H 4.924184 7.187495 6.331779 9.838326 6.966644 42 H 7.672214 10.100655 9.678617 14.002864 10.673022 43 H 6.542574 8.816282 8.707300 13.687587 9.917732 44 H 3.395846 5.166948 5.036530 9.927781 6.160967 45 H 2.576473 3.964297 3.575217 8.175736 4.520931 46 H 2.783404 4.826628 4.219707 8.618193 5.118211 47 H 2.696886 4.495177 4.407389 9.460718 5.596012 48 H 3.447915 5.727265 5.427226 10.283104 6.553964 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091086 9.134954 9.088599 7.971654 6.757528 27 C 8.763915 9.675302 9.429903 8.199978 7.111001 28 C 10.148821 11.061515 10.793041 9.541782 8.476021 29 C 10.909939 11.922142 11.780177 10.583570 9.436603 30 C 10.386772 11.498262 11.518875 10.416781 9.181474 31 C 9.029002 10.163215 10.243831 9.193314 7.927183 32 H 8.031087 8.487721 8.213536 7.434243 6.917138 33 H 9.169484 10.139543 10.203949 9.297389 8.234885 34 H 5.157698 6.050099 5.890984 4.763426 3.571977 35 H 6.827726 8.099728 8.429834 7.566584 6.188406 36 H 2.935680 4.260189 5.288898 5.300278 4.301358 37 H 1.084532 2.134441 3.394963 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149949 40 H 3.401166 3.878218 3.399968 2.143911 1.083325 41 H 8.324069 9.121151 8.744406 7.462651 6.474942 42 H 11.986812 12.988450 12.818095 11.601111 10.475553 43 H 11.112703 12.276452 12.380453 11.324475 10.056453 44 H 7.136841 8.296887 8.606530 7.818942 6.578651 45 H 5.474815 6.574635 6.866457 6.133855 4.940595 46 H 6.476556 7.466544 7.349442 6.189958 4.957950 47 H 6.793767 7.952915 8.113942 7.148418 5.834493 48 H 7.861579 8.967941 8.973137 7.858313 6.573178 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664387 5.663563 6.487665 7.245970 7.247524 33 H 3.225791 3.767610 4.184881 4.171123 3.677137 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778481 4.058265 5.016601 5.076280 4.121935 36 H 7.340363 8.358758 9.645764 10.074056 9.254359 37 H 8.397027 9.209922 10.581192 11.229011 10.582091 38 H 10.114781 10.700712 12.089130 12.920261 12.450146 39 H 8.189589 8.233835 9.522931 10.657260 10.631881 40 H 5.934481 6.171649 7.514758 8.524847 8.361888 41 H 2.151980 1.081699 2.148148 3.409430 3.875837 42 H 3.920689 3.412205 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757230 4.012420 4.953913 5.012869 4.074226 45 H 3.476161 4.509329 5.736473 6.161656 5.453411 46 H 3.342683 3.675239 4.754147 5.459275 5.240835 47 H 4.028021 4.749093 5.660455 5.982212 5.426600 48 H 2.688280 3.216143 3.951089 4.258619 3.868043 31 32 33 34 35 31 C 0.000000 32 H 6.504954 0.000000 33 H 3.165016 4.168516 0.000000 34 H 4.453742 5.050613 5.017857 0.000000 35 H 2.850184 7.157299 4.816601 3.498235 0.000000 36 H 7.893926 8.815800 8.585646 5.269619 5.222389 37 H 9.202079 8.491110 9.344302 5.690138 6.843573 38 H 11.099297 9.249064 10.979463 7.074895 8.968638 39 H 9.484405 7.478202 9.571998 5.041261 8.101873 40 H 7.166078 6.537596 7.647222 2.778636 5.646392 41 H 3.373415 5.332215 4.325212 3.190931 4.540154 42 H 3.394399 8.027509 4.935832 6.955372 6.082864 43 H 2.138464 8.030914 4.164328 6.578306 4.592133 44 H 2.825511 5.171278 2.684535 3.653682 2.571348 45 H 4.122011 4.616355 3.792851 2.565694 3.035770 46 H 4.264877 7.480539 6.331533 2.684520 3.066727 47 H 4.448425 8.647991 6.897015 3.911508 2.516973 48 H 3.084547 7.941138 5.816950 3.775142 2.478500 36 37 38 39 40 36 H 0.000000 37 H 2.312000 0.000000 38 H 4.718004 2.457874 0.000000 39 H 6.314455 4.963105 4.309581 0.000000 40 H 4.775099 4.304875 4.962507 2.472685 0.000000 41 H 8.263999 8.880229 10.168326 7.394354 5.490143 42 H 11.135596 12.311448 13.991896 11.634027 9.543825 43 H 9.761282 11.224924 13.196992 11.592200 9.279069 44 H 6.057373 7.154916 9.107705 8.327725 6.129810 45 H 4.869479 5.585542 7.397144 6.695990 4.617786 46 H 5.836903 6.910237 8.490005 6.415721 4.083135 47 H 5.385226 6.977123 8.879346 7.568181 5.183723 48 H 6.721925 8.139343 9.955319 8.124082 5.739816 41 42 43 44 45 41 H 0.000000 42 H 4.293303 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499358 6.013291 4.549927 0.000000 45 H 4.589549 7.220595 6.101658 1.771259 0.000000 46 H 3.520956 6.412260 6.072801 4.786921 4.433889 47 H 4.921156 6.894701 6.003519 4.925213 4.845115 48 H 3.581044 5.153589 4.561014 4.435416 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271353 0.0712711 0.0647939 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 3103.2001104268 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.000003 0.000003 -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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3640 145. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3684. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2729 2664. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 -0.000000059 0.000001275 0.000000727 2 9 0.000000410 0.000001429 0.000000903 3 9 -0.000000793 -0.000000081 -0.000000411 4 8 -0.000000296 -0.000000172 -0.000000312 5 7 0.000001070 -0.000000075 0.000000293 6 7 0.000001390 -0.000000944 0.000000013 7 7 0.000001577 -0.000000745 0.000000031 8 7 -0.000000309 0.000000199 0.000000088 9 7 -0.000000460 -0.000002507 -0.000001465 10 6 0.000001308 -0.000001400 -0.000000039 11 6 0.000001360 -0.000000562 0.000000266 12 6 0.000000844 0.000000239 0.000000341 13 6 0.000000233 0.000000426 0.000000328 14 6 -0.000000324 0.000000883 0.000000350 15 6 -0.000001158 0.000001111 0.000000151 16 6 -0.000000139 0.000000728 0.000000281 17 6 0.000000025 0.000000736 0.000000379 18 6 -0.000000154 0.000000155 -0.000000029 19 6 -0.000000429 -0.000002054 -0.000001260 20 6 -0.000000272 -0.000000389 -0.000000161 21 6 0.000000107 -0.000000537 -0.000000247 22 6 0.000000039 -0.000001072 -0.000000590 23 6 -0.000000358 -0.000001493 -0.000000801 24 6 -0.000000659 -0.000001364 -0.000000976 25 6 -0.000000382 -0.000000925 -0.000000642 26 6 -0.000000141 0.000000504 0.000000215 27 6 -0.000000367 0.000000115 -0.000000160 28 6 -0.000000771 0.000000391 0.000000118 29 6 -0.000000317 0.000000831 0.000000240 30 6 0.000000010 0.000001213 0.000000602 31 6 0.000000092 0.000001080 0.000000566 32 1 0.000001656 -0.000001702 -0.000000310 33 1 0.000001458 0.000000148 0.000000526 34 1 -0.000000379 -0.000000241 -0.000000185 35 1 -0.000000102 0.000001359 0.000000623 36 1 0.000000208 0.000000821 0.000000456 37 1 0.000000362 -0.000000179 0.000000050 38 1 0.000000212 -0.000001132 -0.000000496 39 1 -0.000000830 -0.000001752 -0.000001196 40 1 -0.000000729 -0.000000778 -0.000000635 41 1 -0.000000658 -0.000000207 -0.000000329 42 1 -0.000000455 0.000000948 0.000000354 43 1 0.000000124 0.000001641 0.000000919 44 1 0.000000984 0.000000664 0.000000701 45 1 0.000000807 0.000000149 0.000000370 46 1 -0.000001285 0.000000644 -0.000000100 47 1 -0.000001275 0.000001424 0.000000267 48 1 -0.000001174 0.000001198 0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002507 RMS 0.000000800 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 0.000000196 RMS 0.000000042 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= 1.40D-10 DEPred=-1.22D-11 R=-1.15D+01 Trust test=-1.15D+01 RLast= 3.08D-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 1 -1 ITU= 1 0 Eigenvalues --- 0.00100 0.00211 0.00230 0.00354 0.00463 Eigenvalues --- 0.00805 0.00910 0.01316 0.01416 0.01567 Eigenvalues --- 0.01739 0.01819 0.01962 0.02009 0.02022 Eigenvalues --- 0.02083 0.02091 0.02118 0.02128 0.02135 Eigenvalues --- 0.02136 0.02162 0.02165 0.02172 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02242 0.02309 Eigenvalues --- 0.02420 0.02435 0.03088 0.04313 0.04556 Eigenvalues --- 0.04775 0.05086 0.05334 0.05495 0.05514 Eigenvalues --- 0.05591 0.05899 0.06533 0.06710 0.07222 Eigenvalues --- 0.07441 0.08263 0.08290 0.09765 0.12449 Eigenvalues --- 0.14796 0.15716 0.15837 0.15939 0.15975 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16010 Eigenvalues --- 0.16028 0.16119 0.16240 0.17076 0.18206 Eigenvalues --- 0.19139 0.19334 0.21052 0.21975 0.22093 Eigenvalues --- 0.22638 0.22869 0.23022 0.23162 0.23655 Eigenvalues --- 0.23857 0.24211 0.24657 0.24839 0.24930 Eigenvalues --- 0.24998 0.25148 0.25440 0.25755 0.26624 Eigenvalues --- 0.27054 0.28111 0.28814 0.29350 0.29912 Eigenvalues --- 0.31985 0.33369 0.33980 0.34424 0.34463 Eigenvalues --- 0.34539 0.34818 0.34927 0.35283 0.35352 Eigenvalues --- 0.35388 0.35414 0.35446 0.35482 0.35529 Eigenvalues --- 0.35707 0.35897 0.36037 0.36354 0.36993 Eigenvalues --- 0.37421 0.38942 0.40564 0.41379 0.41904 Eigenvalues --- 0.42457 0.43432 0.44556 0.44822 0.45305 Eigenvalues --- 0.45995 0.46249 0.46388 0.46981 0.47200 Eigenvalues --- 0.47443 0.48692 0.48916 0.49833 0.50709 Eigenvalues --- 0.51492 0.51779 0.52520 0.54184 0.57486 Eigenvalues --- 0.63382 0.64833 1.25662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.16239543D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.84122 0.25729 0.03513 -0.14863 0.01499 Iteration 1 RMS(Cart)= 0.00001891 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84791 0.00000 0.00000 0.00000 0.00000 1.84791 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86275 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11110 0.00000 0.00000 0.00000 0.00000 2.11109 A5 2.26245 0.00000 0.00000 0.00000 0.00000 2.26245 A6 1.78695 0.00000 0.00000 0.00000 0.00000 1.78695 A7 1.78637 0.00000 0.00000 0.00000 0.00000 1.78637 A8 1.96553 0.00000 0.00000 0.00000 0.00000 1.96553 A9 2.01137 0.00000 0.00000 0.00000 0.00000 2.01137 A10 2.12168 0.00000 0.00000 0.00000 0.00000 2.12168 A11 2.15011 0.00000 0.00000 0.00000 0.00000 2.15011 A12 1.93063 0.00000 0.00000 0.00000 0.00000 1.93063 A13 2.14586 0.00000 0.00000 0.00000 0.00000 2.14586 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97730 0.00000 0.00000 0.00000 0.00000 1.97730 A16 1.89453 0.00000 0.00000 0.00000 0.00000 1.89453 A17 1.85672 0.00000 0.00000 0.00000 0.00000 1.85672 A18 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A19 1.91201 0.00000 0.00000 0.00000 0.00000 1.91201 A20 1.89592 0.00000 0.00000 0.00000 0.00000 1.89592 A21 1.91739 0.00000 0.00000 0.00000 0.00000 1.91739 A22 1.92332 0.00000 0.00000 0.00000 0.00000 1.92332 A23 1.86938 0.00000 0.00000 0.00000 0.00000 1.86938 A24 1.90700 0.00000 0.00000 0.00000 0.00000 1.90700 A25 1.91774 0.00000 0.00000 0.00000 0.00000 1.91774 A26 1.92882 0.00000 0.00000 0.00000 0.00000 1.92882 A27 1.94953 0.00000 0.00000 0.00000 0.00000 1.94953 A28 1.93480 0.00000 0.00000 0.00000 0.00000 1.93480 A29 1.88103 0.00000 0.00000 0.00000 0.00000 1.88103 A30 1.91061 0.00000 0.00000 0.00000 0.00000 1.91061 A31 1.89797 0.00000 0.00000 0.00000 0.00000 1.89797 A32 1.88832 0.00000 0.00000 0.00000 0.00000 1.88832 A33 1.92596 0.00000 0.00000 0.00000 0.00000 1.92595 A34 1.92450 0.00000 0.00000 0.00000 0.00000 1.92450 A35 1.93203 0.00000 0.00000 0.00000 0.00000 1.93203 A36 1.89598 0.00000 0.00000 0.00000 0.00000 1.89598 A37 1.89583 0.00000 0.00000 0.00000 0.00000 1.89583 A38 1.88861 0.00000 0.00000 0.00000 0.00000 1.88861 A39 1.97994 0.00000 0.00000 0.00000 0.00000 1.97994 A40 2.13907 0.00000 0.00000 0.00000 0.00000 2.13907 A41 2.16382 0.00000 0.00000 0.00000 0.00000 2.16382 A42 1.93140 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10415 0.00000 0.00000 0.00000 0.00000 2.10415 A44 2.24738 0.00000 0.00000 0.00000 0.00000 2.24738 A45 1.98889 0.00000 0.00000 0.00000 0.00000 1.98889 A46 2.08784 0.00000 0.00000 0.00000 0.00000 2.08784 A47 2.20638 0.00000 0.00000 0.00000 0.00000 2.20638 A48 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A49 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A50 2.07137 0.00000 0.00000 0.00000 0.00000 2.07137 A51 2.11050 0.00000 0.00000 0.00000 0.00000 2.11050 A52 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A53 2.07476 0.00000 0.00000 0.00000 0.00000 2.07476 A54 2.09213 0.00000 0.00000 0.00000 0.00000 2.09213 A55 2.09880 0.00000 0.00000 0.00000 0.00000 2.09880 A56 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A57 2.09561 0.00000 0.00000 0.00000 0.00000 2.09561 A58 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A59 2.08991 0.00000 0.00000 0.00000 0.00000 2.08991 A60 2.09251 0.00000 0.00000 0.00000 0.00000 2.09251 A61 2.09215 0.00000 0.00000 0.00000 0.00000 2.09215 A62 2.09852 0.00000 0.00000 0.00000 0.00000 2.09852 A63 2.10992 0.00000 0.00000 0.00000 0.00000 2.10992 A64 2.08317 0.00000 0.00000 0.00000 0.00000 2.08317 A65 2.09007 0.00000 0.00000 0.00000 0.00000 2.09007 A66 2.10434 0.00000 0.00000 0.00000 0.00000 2.10434 A67 2.13977 0.00000 0.00000 0.00000 0.00000 2.13977 A68 2.03900 0.00000 0.00000 0.00000 0.00000 2.03900 A69 2.09421 0.00000 0.00000 0.00000 0.00000 2.09420 A70 2.09001 0.00000 0.00000 0.00000 0.00000 2.09001 A71 2.09897 0.00000 0.00000 0.00000 0.00000 2.09897 A72 2.06869 0.00000 0.00000 0.00000 0.00000 2.06869 A73 2.07487 0.00000 0.00000 0.00000 0.00000 2.07487 A74 2.13963 0.00000 0.00000 0.00000 0.00000 2.13963 A75 2.06097 0.00000 0.00000 0.00000 0.00000 2.06097 A76 2.10098 0.00000 0.00000 0.00000 0.00000 2.10098 A77 2.12124 0.00000 0.00000 0.00000 0.00000 2.12124 A78 2.08062 0.00000 0.00000 0.00000 0.00000 2.08062 A79 2.12089 0.00000 0.00000 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0.00000 0.00000 0.00000 -1.05704 D52 -2.10599 0.00000 0.00000 0.00000 0.00000 -2.10599 D53 1.04875 0.00000 0.00000 0.00000 0.00000 1.04875 D54 1.00941 0.00000 0.00000 0.00000 0.00000 1.00941 D55 3.10401 0.00000 0.00000 0.00000 0.00000 3.10401 D56 -1.08986 0.00000 0.00000 0.00000 0.00000 -1.08986 D57 -1.14028 0.00000 0.00000 0.00000 0.00000 -1.14028 D58 0.95431 0.00000 0.00000 0.00000 0.00000 0.95431 D59 3.04363 0.00000 0.00000 0.00000 0.00000 3.04363 D60 3.08318 0.00000 0.00000 0.00000 0.00000 3.08318 D61 -1.10541 0.00000 0.00000 0.00000 0.00000 -1.10541 D62 0.98390 0.00000 0.00000 0.00000 0.00000 0.98390 D63 2.35905 0.00000 -0.00001 0.00000 0.00000 2.35904 D64 -0.81309 0.00000 0.00000 0.00000 -0.00001 -0.81310 D65 -1.76575 0.00000 -0.00001 0.00000 0.00000 -1.76576 D66 1.34529 0.00000 0.00000 0.00000 -0.00001 1.34529 D67 0.29999 0.00000 -0.00001 0.00000 0.00000 0.29999 D68 -2.87215 0.00000 0.00000 0.00000 -0.00001 -2.87216 D69 -0.01182 0.00000 0.00000 0.00000 0.00000 -0.01182 D70 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D89 3.13942 0.00000 0.00000 0.00000 0.00000 3.13942 D90 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D91 0.00685 0.00000 0.00000 0.00000 0.00000 0.00685 D92 -3.13174 0.00000 0.00000 0.00000 0.00000 -3.13174 D93 3.14082 0.00000 0.00000 0.00000 0.00000 3.14082 D94 0.00251 0.00000 0.00000 0.00000 0.00000 0.00251 D95 -0.00378 0.00000 0.00000 0.00000 0.00000 -0.00378 D96 3.14109 0.00000 0.00000 0.00000 0.00000 3.14109 D97 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D98 -3.13334 0.00000 0.00000 0.00000 0.00000 -3.13334 D99 3.13820 0.00000 0.00000 0.00000 0.00000 3.13820 D100 0.00495 0.00000 0.00000 0.00000 0.00000 0.00495 D101 -3.12942 0.00000 0.00000 0.00000 0.00000 -3.12942 D102 0.01148 0.00000 0.00000 0.00000 0.00000 0.01148 D103 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D104 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D105 -0.00993 0.00000 0.00000 0.00000 0.00000 -0.00993 D106 3.12975 0.00000 0.00000 0.00000 0.00000 3.12975 D107 -3.13884 0.00000 0.00000 0.00000 0.00000 -3.13884 D108 0.00084 0.00000 0.00000 0.00000 0.00000 0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00049 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000126 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.120187D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978056 7.975148 6.703459 2 9 0 -2.001041 10.820083 2.785332 3 9 0 2.379407 9.352896 -0.091264 4 8 0 1.104266 8.429399 4.460075 5 7 0 1.122230 11.238737 5.082296 6 7 0 2.151701 10.963248 5.929992 7 7 0 2.681977 12.705552 4.573745 8 7 0 -0.489160 7.369678 6.503329 9 7 0 3.757957 4.172080 12.012736 10 6 0 3.055474 11.867768 5.582853 11 6 0 1.461663 12.276558 4.286196 12 6 0 -0.097871 10.448766 5.106085 13 6 0 -0.043797 9.199696 4.168015 14 6 0 -1.346251 8.336028 4.376293 15 6 0 -1.367685 7.103184 3.448660 16 6 0 -1.469774 7.886997 5.813575 17 6 0 -2.190614 7.267312 8.067875 18 6 0 -0.869421 7.017634 7.789138 19 6 0 2.975913 4.656467 11.299355 20 6 0 0.119487 6.418437 8.703007 21 6 0 -0.123859 6.332821 10.085798 22 6 0 0.805492 5.754629 10.939024 23 6 0 2.012669 5.251613 10.422354 24 6 0 2.270941 5.338650 9.044012 25 6 0 1.332038 5.916226 8.198922 26 6 0 0.074512 9.649257 2.708280 27 6 0 1.188533 9.290263 1.941011 28 6 0 1.290359 9.716677 0.622804 29 6 0 0.318980 10.499673 0.012653 30 6 0 -0.796943 10.865646 0.764546 31 6 0 -0.895964 10.438880 2.081596 32 1 0 4.014324 11.929468 6.079302 33 1 0 0.799429 12.681939 3.534746 34 1 0 0.940142 7.994707 5.320507 35 1 0 -2.206333 8.967449 4.141055 36 1 0 -2.741278 7.060770 8.973420 37 1 0 -1.039645 6.735667 10.504439 38 1 0 0.607930 5.696864 12.003612 39 1 0 3.201435 4.951815 8.643385 40 1 0 1.530178 5.975230 7.135507 41 1 0 1.968025 8.681264 2.378716 42 1 0 0.434958 10.812058 -1.018618 43 1 0 -1.588702 11.474961 0.343874 44 1 0 -0.933574 11.092790 4.830140 45 1 0 -0.234103 10.124430 6.137954 46 1 0 -0.485603 6.482785 3.621103 47 1 0 -2.260326 6.501659 3.638934 48 1 0 -1.379384 7.409149 2.400130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939629 0.000000 3 F 8.761784 5.442036 0.000000 4 O 4.680222 4.261815 4.815965 0.000000 5 N 5.485574 3.899504 5.648240 2.877474 0.000000 6 N 5.986768 5.211012 6.237035 3.110974 1.361725 7 N 7.677785 5.355751 5.752752 4.559339 2.200678 8 N 2.569290 5.292880 7.459925 2.799447 4.425554 9 N 9.382197 12.747823 13.238129 9.066947 10.242836 10 C 7.267168 5.872998 6.243176 4.109771 2.093721 11 C 6.637500 4.045273 5.343426 3.867635 1.351319 12 C 4.118963 3.024207 5.860911 2.437275 1.453708 13 C 4.066678 2.892796 4.902739 1.413048 2.520558 14 C 2.865087 3.021661 5.905388 2.453726 3.875249 15 C 3.734613 3.828379 5.624319 2.982005 5.096199 16 C 1.753448 4.249176 7.199457 2.958353 4.299700 17 C 1.727058 6.368939 9.581561 5.022242 5.971669 18 C 2.557709 6.385708 8.837933 4.119610 5.395496 19 C 8.221049 11.629652 12.335253 8.032050 9.241982 20 C 4.002039 7.673982 9.542405 4.797523 6.111492 21 C 4.720583 8.772465 10.906869 6.128025 7.117288 22 C 6.098029 10.000907 11.708628 7.015728 8.029759 23 C 6.793759 10.268487 11.291199 6.817059 8.071849 24 C 6.323075 9.352380 9.978938 5.650339 7.199010 25 C 5.005246 8.028960 9.035202 4.510754 6.171427 26 C 5.299270 2.384259 3.638381 2.370070 3.043043 27 C 6.463042 3.636841 2.356320 2.663432 3.697109 28 C 7.630640 4.089908 1.352129 4.051712 4.715083 29 C 7.874678 3.629450 2.360350 4.968125 5.185817 30 C 6.955783 2.352765 3.620776 4.817347 4.739766 31 C 5.636195 1.364461 4.077835 3.700824 3.703657 32 H 8.057269 6.947344 6.883863 4.831233 3.136134 33 H 6.816451 3.445396 5.169797 4.362711 2.140547 34 H 4.155144 4.802127 5.762242 0.977874 3.257857 35 H 2.854143 2.304861 6.252208 3.369174 4.138117 36 H 2.458633 7.278243 10.660383 6.085363 6.893689 37 H 4.443107 8.785861 11.437164 6.633206 7.372311 38 H 6.792753 10.864198 12.758947 8.038535 8.881524 39 H 7.147725 9.788724 9.815261 5.830248 7.518633 40 H 4.950810 7.407168 8.022222 3.655446 5.664504 41 H 6.608005 4.526960 2.592513 2.267504 3.816462 42 H 8.906582 4.517100 2.601926 6.011748 6.154312 43 H 7.390759 2.561173 4.520884 5.785381 5.464210 44 H 4.172400 2.322734 6.182498 3.373928 2.076346 45 H 3.531074 3.853060 6.799180 2.734893 2.048349 46 H 4.235610 4.669820 5.497953 2.649691 5.228698 47 H 3.475287 4.409609 6.600837 3.963702 5.997073 48 H 4.625447 3.488454 4.910570 3.384199 5.302625 6 7 8 9 10 6 N 0.000000 7 N 2.270732 0.000000 8 N 4.496288 6.500074 0.000000 9 N 9.257418 11.371740 7.656122 0.000000 10 C 1.324941 1.363701 5.800390 10.052885 0.000000 11 C 2.214273 1.325099 5.727029 11.430440 2.094913 12 C 2.450324 3.619949 3.403848 10.097822 3.490624 13 C 3.321880 4.459315 3.000167 10.063294 4.327338 14 C 4.642406 5.946289 2.488518 10.084972 5.770975 15 C 5.783008 7.003721 3.189643 10.402258 6.842542 16 C 4.753100 6.480177 1.305750 8.919606 6.031388 17 C 6.089843 8.094786 2.313705 7.779967 7.406819 18 C 5.305795 7.436639 1.386304 6.881030 6.617877 19 C 8.323753 10.493236 6.509232 1.164103 9.202586 20 C 5.698667 7.946382 2.472629 5.407299 6.931853 21 C 6.624934 8.880718 3.747347 4.842559 7.811550 22 C 7.350672 9.610063 4.894885 3.517721 8.433354 23 C 7.267972 9.498179 5.109218 2.596293 8.263275 24 C 6.430197 8.626904 4.265947 3.519293 7.431318 25 C 5.593954 7.814039 2.881723 4.844822 6.725690 26 C 4.052248 4.429422 4.462802 11.407898 4.697988 27 C 4.431539 4.563536 5.226667 11.586085 4.836529 28 C 5.519248 5.145863 6.576904 12.905896 5.687259 29 C 6.211978 5.590457 7.251126 13.995248 6.355093 30 C 5.948601 5.477055 6.726823 13.859030 6.249915 31 C 4.936940 4.914293 5.397889 12.631678 5.469404 32 H 2.103625 2.155031 6.422838 9.769770 1.081509 33 H 3.243415 2.150364 6.220374 12.371212 3.153942 34 H 3.263676 5.077766 1.957711 8.206002 4.420866 35 H 5.116245 6.168972 3.328947 10.978691 6.178773 36 H 6.959384 8.979555 3.356905 7.734470 8.258663 37 H 6.998763 9.201257 4.088262 5.644814 8.205514 38 H 8.185773 10.422395 5.852780 3.499674 9.235620 39 H 6.678455 8.772243 4.903713 3.502888 7.564296 40 H 5.169128 7.292908 2.534140 5.657005 6.281661 41 H 4.225251 4.639264 4.976993 10.786609 4.647886 42 H 7.159138 6.317352 8.323681 14.998261 7.180602 43 H 6.742194 6.135541 7.483397 14.767571 7.012101 44 H 3.278014 3.967235 4.105926 11.022539 4.132756 45 H 2.537504 4.196721 2.790557 9.267150 3.764131 46 H 5.688663 7.047263 3.015596 9.683318 6.736893 47 H 6.679873 7.986772 3.477821 10.572002 7.799466 48 H 6.128630 7.019341 4.198845 11.369832 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538738 0.000000 13 C 3.427457 1.563034 0.000000 14 C 4.839450 2.560217 1.576607 0.000000 15 C 5.955710 3.943654 2.581766 1.543006 0.000000 16 C 5.494949 2.990873 2.542530 1.510850 2.493513 17 C 7.261734 4.824254 4.853024 3.934830 4.694816 18 C 6.735046 4.423430 4.307619 3.689586 4.369821 19 C 10.466286 9.019726 8.978618 8.952600 9.299821 20 C 7.458367 5.406352 5.322425 4.954392 5.503519 21 C 8.454424 6.460590 6.576134 6.172968 6.796482 22 C 9.339499 7.541496 7.644366 7.373131 7.914976 23 C 9.343762 7.728356 7.676794 7.573032 7.967905 24 C 8.451409 6.872541 6.636342 6.622383 6.903704 25 C 7.468605 5.670468 5.377947 5.257488 5.591276 26 C 3.364033 2.533457 1.531969 2.554487 3.018374 27 C 3.806895 3.607584 2.546839 3.642292 3.686540 28 C 4.472447 4.750048 3.823057 4.790259 4.677714 29 C 4.767202 5.110715 4.369048 5.147398 5.117336 30 C 4.415200 4.417177 3.863447 4.443582 4.656860 31 C 3.714260 3.128032 2.571947 3.144897 3.635691 32 H 3.138754 4.477698 5.251001 6.674490 7.692809 33 H 1.080539 2.874250 3.638416 4.919256 5.985508 34 H 4.435768 2.673174 1.936072 2.497126 3.102369 35 H 4.942213 2.751580 2.175138 1.092597 2.158292 36 H 8.175527 5.781211 5.911288 4.970510 5.693113 37 H 8.696238 6.619385 6.871202 6.341083 7.072955 38 H 10.177414 8.405629 8.607622 8.304216 8.892018 39 H 8.698492 7.322185 6.971726 7.095240 7.245027 40 H 6.915925 5.175097 4.656242 4.632546 4.823146 41 H 4.101344 3.851044 2.741860 3.885091 3.842146 42 H 5.598208 6.158562 5.452530 6.197459 6.079626 43 H 5.048681 5.094537 4.710373 5.115866 5.366655 44 H 2.726599 1.090556 2.194064 2.824184 4.244278 45 H 3.307006 1.090186 2.184492 2.745670 4.200623 46 H 6.148333 4.252589 2.806405 2.178425 1.092108 47 H 6.900841 4.733751 3.531619 2.178105 1.093089 48 H 5.943103 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629628 5.716933 0.000000 20 C 3.609880 2.541761 1.473815 4.243198 0.000000 21 C 4.741186 3.035913 2.509877 3.727125 1.406648 22 C 5.999504 4.416827 3.784481 2.458968 2.431258 23 C 6.349291 5.222471 4.284751 1.432190 2.811009 24 C 5.560822 4.957626 3.775654 2.459457 2.431250 25 C 4.174203 3.775141 2.495485 3.728538 1.405916 26 C 3.890146 6.287266 5.799273 10.351456 6.810064 27 C 4.902296 7.283504 6.603075 10.594592 7.423936 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608814 9.035089 8.602942 12.984297 9.603048 30 C 5.900657 8.260082 8.009828 12.797286 9.145309 31 C 4.557306 6.897137 6.654447 11.549667 7.812694 32 H 6.818175 8.011952 7.134466 9.012424 7.240513 33 H 5.773544 7.668624 7.277998 11.376925 8.148907 34 H 2.462197 4.228330 3.212993 7.143866 3.820917 35 H 2.123021 4.279092 4.347139 9.832674 5.719991 36 H 3.504853 1.079769 2.215454 6.623965 2.944434 37 H 4.849203 2.746674 2.735204 4.591260 2.165497 38 H 6.886951 5.078207 4.657122 2.680624 3.413684 39 H 6.200267 5.896349 4.644267 2.681840 3.413640 40 H 3.795006 4.047603 2.696649 4.600751 2.154887 41 H 4.924184 7.187495 6.331780 9.838325 6.966645 42 H 7.672214 10.100655 9.678617 14.002864 10.673023 43 H 6.542573 8.816281 8.707301 13.687590 9.917734 44 H 3.395846 5.166949 5.036535 9.927793 6.160975 45 H 2.576473 3.964297 3.575223 8.175750 4.520941 46 H 2.783404 4.826628 4.219703 8.618183 5.118205 47 H 2.696887 4.495176 4.407385 9.460707 5.596005 48 H 3.447916 5.727264 5.427224 10.283096 6.553960 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794909 2.418391 1.388995 0.000000 26 C 8.091099 9.134966 9.088600 7.971645 6.757518 27 C 8.763926 9.675312 9.429903 8.199968 7.110990 28 C 10.148831 11.061524 10.793040 9.541772 8.476010 29 C 10.909950 11.922152 11.780178 10.583560 9.436593 30 C 10.386784 11.498273 11.518877 10.416772 9.181464 31 C 9.029015 10.163227 10.243833 9.193305 7.927173 32 H 8.031128 8.487763 8.213553 7.434229 6.917118 33 H 9.169517 10.139575 10.203961 9.297378 8.234870 34 H 5.157709 6.050108 5.890986 4.763417 3.571966 35 H 6.827733 8.099733 8.429835 7.566580 6.188402 36 H 2.935674 4.260186 5.288901 5.300285 4.301365 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084305 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149949 40 H 3.401166 3.878217 3.399967 2.143910 1.083325 41 H 8.324079 9.121159 8.744405 7.462640 6.474931 42 H 11.986823 12.988460 12.818095 11.601101 10.475542 43 H 11.112716 12.276464 12.380456 11.324467 10.056443 44 H 7.136869 8.296914 8.606541 7.818936 6.578641 45 H 5.474845 6.574663 6.866470 6.133849 4.940585 46 H 6.476545 7.466532 7.349433 6.189953 4.957947 47 H 6.793751 7.952899 8.113931 7.148415 5.834493 48 H 7.861573 8.967934 8.973130 7.858308 6.573175 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664386 5.663563 6.487666 7.245972 7.247526 33 H 3.225789 3.767607 4.184878 4.171121 3.677136 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778481 4.058265 5.016601 5.076280 4.121935 36 H 7.340362 8.358758 9.645763 10.074055 9.254358 37 H 8.397049 9.209942 10.581212 11.229032 10.582114 38 H 10.114798 10.700727 12.089144 12.920277 12.450164 39 H 8.189572 8.233816 9.522912 10.657242 10.631864 40 H 5.934457 6.171625 7.514736 8.524825 8.361867 41 H 2.151980 1.081699 2.148148 3.409430 3.875837 42 H 3.920689 3.412205 2.150776 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757229 4.012419 4.953912 5.012869 4.074225 45 H 3.476161 4.509330 5.736473 6.161657 5.453411 46 H 3.342681 3.675238 4.754145 5.459272 5.240832 47 H 4.028021 4.749093 5.660454 5.982211 5.426599 48 H 2.688280 3.216143 3.951088 4.258618 3.868041 31 32 33 34 35 31 C 0.000000 32 H 6.504955 0.000000 33 H 3.165015 4.168516 0.000000 34 H 4.453742 5.050614 5.017857 0.000000 35 H 2.850183 7.157299 4.816601 3.498234 0.000000 36 H 7.893925 8.815798 8.585646 5.269617 5.222389 37 H 9.202103 8.491171 9.344354 5.690157 6.843585 38 H 11.099316 9.249125 10.979509 7.074909 8.968645 39 H 9.484389 7.478164 9.571971 5.041245 8.101866 40 H 7.166056 6.537545 7.647184 2.778607 5.646382 41 H 3.373415 5.332214 4.325207 3.190932 4.540155 42 H 3.394399 8.027511 4.935831 6.955372 6.082864 43 H 2.138464 8.030916 4.164328 6.578305 4.592131 44 H 2.825510 5.171279 2.684537 3.653682 2.571347 45 H 4.122011 4.616355 3.792852 2.565695 3.035769 46 H 4.264875 7.480537 6.331530 2.684517 3.066727 47 H 4.448425 8.647990 6.897015 3.911505 2.516974 48 H 3.084546 7.941138 5.816949 3.775140 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311983 0.000000 38 H 4.717997 2.457872 0.000000 39 H 6.314464 4.963105 4.309581 0.000000 40 H 4.775109 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880248 10.168340 7.394334 5.490118 42 H 11.135595 12.311469 13.991913 11.634009 9.543803 43 H 9.761280 11.224947 13.197010 11.592184 9.279048 44 H 6.057372 7.154959 9.107742 8.327708 6.129781 45 H 4.869477 5.585589 7.397182 6.695973 4.617755 46 H 5.836904 6.910226 8.489991 6.415718 4.083139 47 H 5.385227 6.977104 8.879326 7.568182 5.183732 48 H 6.721925 8.139338 9.955311 8.124077 5.739815 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499357 6.013290 4.549926 0.000000 45 H 4.589550 7.220595 6.101658 1.771259 0.000000 46 H 3.520955 6.412258 6.072798 4.786919 4.433888 47 H 4.921157 6.894700 6.003518 4.925213 4.845115 48 H 3.581045 5.153588 4.561012 4.435415 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770377 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): 0.2271354 0.0712710 0.0647939 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 3103.2000592375 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= -0.000033 -0.000001 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 3664. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2429 620. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 3664. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2428 1736. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 3 cycles NFock= 3 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 0.000000045 0.000001294 0.000000636 2 9 0.000000342 0.000001463 0.000000940 3 9 -0.000000892 -0.000000047 -0.000000320 4 8 -0.000000239 -0.000000147 -0.000000210 5 7 0.000001119 -0.000000321 0.000000525 6 7 0.000001221 -0.000001163 -0.000000015 7 7 0.000001575 -0.000000881 0.000000255 8 7 -0.000000207 0.000000283 -0.000000093 9 7 -0.000000296 -0.000002603 -0.000001324 10 6 0.000001406 -0.000000932 -0.000000347 11 6 0.000001462 -0.000000387 0.000000039 12 6 0.000000850 0.000000503 0.000000349 13 6 -0.000000006 0.000000159 0.000000360 14 6 -0.000000208 0.000001158 0.000000300 15 6 -0.000001166 0.000000903 0.000000103 16 6 -0.000000447 0.000000673 0.000000238 17 6 0.000000080 0.000000678 0.000000411 18 6 -0.000000238 0.000000106 0.000000212 19 6 -0.000000823 -0.000001821 -0.000001573 20 6 -0.000000225 -0.000000374 -0.000000310 21 6 0.000000084 -0.000000552 -0.000000054 22 6 0.000000108 -0.000001097 -0.000000511 23 6 -0.000000163 -0.000001586 -0.000000793 24 6 -0.000000606 -0.000001457 -0.000000789 25 6 -0.000000371 -0.000000915 -0.000000663 26 6 -0.000000084 0.000000511 0.000000147 27 6 -0.000000501 0.000000143 -0.000000010 28 6 -0.000000544 0.000000370 -0.000000152 29 6 -0.000000358 0.000000814 0.000000325 30 6 -0.000000108 0.000001256 0.000000652 31 6 0.000000156 0.000001091 0.000000413 32 1 0.000001582 -0.000001786 -0.000000278 33 1 0.000001474 0.000000102 0.000000580 34 1 -0.000000307 -0.000000224 -0.000000270 35 1 -0.000000040 0.000001285 0.000000663 36 1 0.000000181 0.000000823 0.000000455 37 1 0.000000391 -0.000000155 0.000000011 38 1 0.000000230 -0.000001096 -0.000000567 39 1 -0.000000922 -0.000001732 -0.000001196 40 1 -0.000000752 -0.000000814 -0.000000631 41 1 -0.000000633 -0.000000243 -0.000000325 42 1 -0.000000430 0.000000939 0.000000353 43 1 0.000000176 0.000001620 0.000000929 44 1 0.000001030 0.000000627 0.000000774 45 1 0.000000785 0.000000129 0.000000354 46 1 -0.000001323 0.000000669 -0.000000133 47 1 -0.000001232 0.000001520 0.000000274 48 1 -0.000001174 0.000001213 0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002603 RMS 0.000000805 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 0.000000422 RMS 0.000000057 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -3.09D-11 DEPred=-6.12D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 6.95D-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 1 ITU= -1 1 0 Eigenvalues --- 0.00191 0.00230 0.00240 0.00400 0.00477 Eigenvalues --- 0.00799 0.00907 0.01321 0.01388 0.01567 Eigenvalues --- 0.01736 0.01820 0.01955 0.01991 0.02021 Eigenvalues --- 0.02083 0.02095 0.02118 0.02132 0.02135 Eigenvalues --- 0.02141 0.02161 0.02166 0.02182 0.02188 Eigenvalues --- 0.02194 0.02216 0.02226 0.02241 0.02349 Eigenvalues --- 0.02413 0.02436 0.03093 0.04316 0.04546 Eigenvalues --- 0.04776 0.05052 0.05282 0.05413 0.05515 Eigenvalues --- 0.05574 0.05862 0.06532 0.06659 0.07223 Eigenvalues --- 0.07391 0.08178 0.08267 0.09754 0.12299 Eigenvalues --- 0.14023 0.15392 0.15823 0.15926 0.15975 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16011 Eigenvalues --- 0.16028 0.16083 0.16220 0.17094 0.18074 Eigenvalues --- 0.19128 0.19258 0.20562 0.21603 0.22040 Eigenvalues --- 0.22254 0.22755 0.22999 0.23214 0.23603 Eigenvalues --- 0.23831 0.24208 0.24612 0.24696 0.24928 Eigenvalues --- 0.24997 0.25048 0.25450 0.25738 0.26533 Eigenvalues --- 0.27187 0.28062 0.28644 0.29385 0.29764 Eigenvalues --- 0.31966 0.33377 0.33943 0.34399 0.34476 Eigenvalues --- 0.34539 0.34813 0.34908 0.35254 0.35345 Eigenvalues --- 0.35386 0.35409 0.35451 0.35483 0.35513 Eigenvalues --- 0.35717 0.35896 0.36029 0.36310 0.37047 Eigenvalues --- 0.37290 0.38799 0.40690 0.41603 0.42412 Eigenvalues --- 0.42456 0.43364 0.43983 0.44830 0.45255 Eigenvalues --- 0.45993 0.46265 0.46432 0.46959 0.47212 Eigenvalues --- 0.47443 0.48533 0.48815 0.49161 0.50208 Eigenvalues --- 0.51402 0.51789 0.52441 0.54115 0.57484 Eigenvalues --- 0.63452 0.65359 1.25570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.91618188D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.45714 0.43942 0.09651 -0.02081 0.02774 Iteration 1 RMS(Cart)= 0.00001105 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84791 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86275 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.074491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.975139 6.703455 2 9 0 -2.001039 10.820084 2.785335 3 9 0 2.379408 9.352902 -0.091263 4 8 0 1.104267 8.429397 4.460074 5 7 0 1.122229 11.238735 5.082298 6 7 0 2.151702 10.963245 5.929991 7 7 0 2.681971 12.705556 4.573748 8 7 0 -0.489160 7.369675 6.503326 9 7 0 3.757956 4.172087 12.012739 10 6 0 3.055472 11.867770 5.582853 11 6 0 1.461658 12.276559 4.286200 12 6 0 -0.097871 10.448763 5.106088 13 6 0 -0.043797 9.199694 4.168015 14 6 0 -1.346250 8.336026 4.376290 15 6 0 -1.367684 7.103182 3.448656 16 6 0 -1.469775 7.886992 5.813572 17 6 0 -2.190615 7.267305 8.067872 18 6 0 -0.869421 7.017630 7.789135 19 6 0 2.975912 4.656472 11.299357 20 6 0 0.119487 6.418436 8.703005 21 6 0 -0.123850 6.332840 10.085799 22 6 0 0.805501 5.754650 10.939026 23 6 0 2.012669 5.251616 10.422355 24 6 0 2.270933 5.338633 9.044010 25 6 0 1.332031 5.916206 8.198919 26 6 0 0.074513 9.649257 2.708281 27 6 0 1.188534 9.290265 1.941011 28 6 0 1.290360 9.716681 0.622805 29 6 0 0.318982 10.499679 0.012656 30 6 0 -0.796941 10.865651 0.764549 31 6 0 -0.895963 10.438882 2.081598 32 1 0 4.014322 11.929471 6.079301 33 1 0 0.799421 12.681940 3.534753 34 1 0 0.940142 7.994702 5.320505 35 1 0 -2.206332 8.967447 4.141053 36 1 0 -2.741279 7.060760 8.973416 37 1 0 -1.039629 6.735703 10.504440 38 1 0 0.607945 5.696902 12.003617 39 1 0 3.201421 4.951784 8.643383 40 1 0 1.530165 5.975195 7.135502 41 1 0 1.968026 8.681265 2.378715 42 1 0 0.434960 10.812066 -1.018615 43 1 0 -1.588700 11.474967 0.343878 44 1 0 -0.933575 11.092786 4.830145 45 1 0 -0.234102 10.124424 6.137955 46 1 0 -0.485602 6.482783 3.621099 47 1 0 -2.260325 6.501658 3.638928 48 1 0 -1.379381 7.409149 2.400126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939630 0.000000 3 F 8.761785 5.442036 0.000000 4 O 4.680223 4.261815 4.815965 0.000000 5 N 5.485577 3.899502 5.648239 2.877475 0.000000 6 N 5.986774 5.211010 6.237031 3.110975 1.361724 7 N 7.677788 5.355746 5.752753 4.559344 2.200678 8 N 2.569290 5.292878 7.459925 2.799446 4.425553 9 N 9.382196 12.747819 13.238131 9.066946 10.242831 10 C 7.267173 5.872994 6.243174 4.109774 2.093721 11 C 6.637501 4.045267 5.343428 3.867638 1.351319 12 C 4.118965 3.024206 5.860911 2.437275 1.453708 13 C 4.066679 2.892796 4.902739 1.413048 2.520559 14 C 2.865088 3.021661 5.905388 2.453726 3.875249 15 C 3.734612 3.828380 5.624319 2.982005 5.096199 16 C 1.753447 4.249176 7.199458 2.958353 4.299701 17 C 1.727058 6.368939 9.581561 5.022242 5.971670 18 C 2.557709 6.385706 8.837933 4.119609 5.395495 19 C 8.221048 11.629649 12.335254 8.032049 9.241977 20 C 4.002039 7.673980 9.542405 4.797522 6.111489 21 C 4.720583 8.772456 10.906864 6.128018 7.117271 22 C 6.098029 10.000899 11.708624 7.015722 8.029742 23 C 6.793758 10.268484 11.291201 6.817058 8.071845 24 C 6.323075 9.352383 9.978945 5.650345 7.199020 25 C 5.005246 8.028965 9.035209 4.510761 6.171438 26 C 5.299271 2.384259 3.638381 2.370070 3.043042 27 C 6.463042 3.636841 2.356320 2.663432 3.697109 28 C 7.630640 4.089908 1.352129 4.051712 4.715081 29 C 7.874679 3.629450 2.360350 4.968125 5.185815 30 C 6.955784 2.352765 3.620776 4.817347 4.739763 31 C 5.636196 1.364461 4.077835 3.700824 3.703655 32 H 8.057275 6.947340 6.883859 4.831235 3.136134 33 H 6.816450 3.445390 5.169802 4.362714 2.140547 34 H 4.155144 4.802127 5.762242 0.977875 3.257859 35 H 2.854144 2.304861 6.252207 3.369174 4.138116 36 H 2.458633 7.278243 10.660383 6.085364 6.893691 37 H 4.443107 8.785845 11.437153 6.633193 7.372283 38 H 6.792753 10.864185 12.758940 8.038526 8.881501 39 H 7.147724 9.788732 9.815273 5.830259 7.518651 40 H 4.950809 7.407180 8.022235 3.655463 5.664531 41 H 6.608006 4.526960 2.592513 2.267504 3.816462 42 H 8.906583 4.517100 2.601926 6.011748 6.154309 43 H 7.390759 2.561172 4.520884 5.785381 5.464207 44 H 4.172400 2.322734 6.182500 3.373928 2.076346 45 H 3.531078 3.853061 6.799180 2.734892 2.048349 46 H 4.235608 4.669822 5.497955 2.649692 5.228699 47 H 3.475286 4.409609 6.600837 3.963702 5.997073 48 H 4.625447 3.488456 4.910569 3.384198 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496289 6.500075 0.000000 9 N 9.257414 11.371738 7.656122 0.000000 10 C 1.324941 1.363701 5.800392 10.052883 0.000000 11 C 2.214273 1.325099 5.727028 11.430436 2.094913 12 C 2.450324 3.619948 3.403845 10.097816 3.490624 13 C 3.321880 4.459316 3.000166 10.063292 4.327339 14 C 4.642407 5.946289 2.488517 10.084972 5.770976 15 C 5.783009 7.003723 3.189645 10.402261 6.842543 16 C 4.753103 6.480179 1.305750 8.919606 6.031392 17 C 6.089847 8.094787 2.313705 7.779965 7.406823 18 C 5.305797 7.436639 1.386304 6.881030 6.617879 19 C 8.323749 10.493235 6.509233 1.164103 9.202585 20 C 5.698666 7.946381 2.472629 5.407299 6.931854 21 C 6.624918 8.880701 3.747345 4.842559 7.811534 22 C 7.350657 9.610047 4.894884 3.517721 8.433338 23 C 7.267969 9.498178 5.109218 2.596293 8.263275 24 C 6.430210 8.626920 4.265949 3.519293 7.431335 25 C 5.593970 7.814056 2.881726 4.844821 6.725709 26 C 4.052246 4.429421 4.462801 11.407896 4.697987 27 C 4.431536 4.563537 5.226666 11.586085 4.836527 28 C 5.519244 5.145863 6.576904 12.905897 5.687256 29 C 6.211973 5.590454 7.251126 13.995248 6.355088 30 C 5.948597 5.477050 6.726822 13.859028 6.249910 31 C 4.936937 4.914289 5.397888 12.631676 5.469401 32 H 2.103625 2.155031 6.422841 9.769770 1.081509 33 H 3.243415 2.150363 6.220372 12.371208 3.153942 34 H 3.263679 5.077771 1.957710 8.206002 4.420871 35 H 5.116246 6.168970 3.328947 10.978691 6.178773 36 H 6.959389 8.979557 3.356905 7.734467 8.258668 37 H 6.998736 9.201226 4.088257 5.644814 8.205485 38 H 8.185749 10.422368 5.852778 3.499674 9.235595 39 H 6.678478 8.772271 4.903716 3.502888 7.564325 40 H 5.169160 7.292942 2.534146 5.657004 6.281697 41 H 4.225249 4.639268 4.976992 10.786610 4.647886 42 H 7.159133 6.317348 8.323680 14.998261 7.180597 43 H 6.742190 6.135534 7.483395 14.767569 7.012095 44 H 3.278014 3.967233 4.105922 11.022532 4.132755 45 H 2.537505 4.196721 2.790554 9.267142 3.764132 46 H 5.688664 7.047267 3.015596 9.683322 6.736896 47 H 6.679874 7.986772 3.477824 10.572007 7.799468 48 H 6.128629 7.019341 4.198846 11.369835 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427457 1.563035 0.000000 14 C 4.839449 2.560217 1.576606 0.000000 15 C 5.955710 3.943655 2.581766 1.543006 0.000000 16 C 5.494950 2.990874 2.542530 1.510850 2.493513 17 C 7.261734 4.824253 4.853024 3.934830 4.694817 18 C 6.735044 4.423427 4.307617 3.689586 4.369822 19 C 10.466282 9.019720 8.978616 8.952601 9.299824 20 C 7.458365 5.406348 5.322423 4.954392 5.503521 21 C 8.454406 6.460574 6.576125 6.172966 6.796486 22 C 9.339483 7.541481 7.644358 7.373129 7.914980 23 C 9.343759 7.728351 7.676792 7.573032 7.967908 24 C 8.451420 6.872546 6.636346 6.622385 6.903706 25 C 7.468619 5.670475 5.377953 5.257491 5.591276 26 C 3.364033 2.533457 1.531969 2.554486 3.018374 27 C 3.806896 3.607584 2.546839 3.642292 3.686540 28 C 4.472447 4.750048 3.823058 4.790259 4.677715 29 C 4.767199 5.110715 4.369048 5.147397 5.117336 30 C 4.415196 4.417177 3.863447 4.443582 4.656860 31 C 3.714257 3.128032 2.571947 3.144896 3.635692 32 H 3.138754 4.477697 5.251002 6.674491 7.692811 33 H 1.080538 2.874249 3.638417 4.919255 5.985507 34 H 4.435771 2.673174 1.936071 2.497125 3.102368 35 H 4.942210 2.751580 2.175138 1.092597 2.158292 36 H 8.175527 5.781211 5.911288 4.970510 5.693113 37 H 8.696208 6.619360 6.871187 6.341078 7.072959 38 H 10.177389 8.405609 8.607611 8.304213 8.892024 39 H 8.698515 7.322196 6.971735 7.095244 7.245027 40 H 6.915953 5.175116 4.656256 4.632552 4.823144 41 H 4.101347 3.851044 2.741860 3.885090 3.842146 42 H 5.598206 6.158562 5.452530 6.197459 6.079626 43 H 5.048676 5.094537 4.710373 5.115866 5.366656 44 H 2.726598 1.090555 2.194064 2.824183 4.244278 45 H 3.307006 1.090186 2.184492 2.745670 4.200624 46 H 6.148335 4.252590 2.806406 2.178425 1.092108 47 H 6.900841 4.733751 3.531618 2.178105 1.093089 48 H 5.943102 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629627 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741184 3.035914 2.509876 3.727125 1.406648 22 C 5.999503 4.416827 3.784481 2.458967 2.431258 23 C 6.349291 5.222470 4.284751 1.432190 2.811008 24 C 5.560824 4.957624 3.775654 2.459457 2.431250 25 C 4.174206 3.775139 2.495485 3.728537 1.405916 26 C 3.890146 6.287266 5.799272 10.351455 6.810062 27 C 4.902297 7.283504 6.603075 10.594592 7.423936 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608814 9.035089 8.602941 12.984297 9.603047 30 C 5.900657 8.260081 8.009827 12.797285 9.145307 31 C 4.557305 6.897137 6.654446 11.549665 7.812692 32 H 6.818180 8.011957 7.134470 9.012424 7.240516 33 H 5.773543 7.668622 7.277995 11.376921 8.148904 34 H 2.462198 4.228329 3.212992 7.143865 3.820915 35 H 2.123021 4.279093 4.347139 9.832674 5.719991 36 H 3.504853 1.079769 2.215454 6.623963 2.944433 37 H 4.849199 2.746677 2.735203 4.591260 2.165497 38 H 6.886949 5.078208 4.657122 2.680624 3.413684 39 H 6.200270 5.896347 4.644267 2.681839 3.413640 40 H 3.795010 4.047600 2.696649 4.600750 2.154887 41 H 4.924184 7.187495 6.331780 9.838325 6.966645 42 H 7.672214 10.100655 9.678617 14.002864 10.673023 43 H 6.542573 8.816280 8.707299 13.687588 9.917732 44 H 3.395844 5.166946 5.036530 9.927786 6.160969 45 H 2.576473 3.964297 3.575219 8.175742 4.520935 46 H 2.783404 4.826627 4.219704 8.618186 5.118207 47 H 2.696886 4.495177 4.407387 9.460712 5.596009 48 H 3.447916 5.727265 5.427225 10.283099 6.553961 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091091 9.134959 9.088599 7.971650 6.757524 27 C 8.763919 9.675306 9.429903 8.199974 7.110996 28 C 10.148825 11.061519 10.793040 9.541778 8.476017 29 C 10.909944 11.922146 11.780177 10.583566 9.436599 30 C 10.386777 11.498266 11.518876 10.416777 9.181469 31 C 9.029007 10.163219 10.243831 9.193310 7.927179 32 H 8.031113 8.487748 8.213554 7.434248 6.917139 33 H 9.169499 10.139558 10.203957 9.297388 8.234881 34 H 5.157702 6.050102 5.890985 4.763423 3.571973 35 H 6.827730 8.099730 8.429835 7.566583 6.188405 36 H 2.935677 4.260187 5.288898 5.300281 4.301361 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084305 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878218 3.399967 2.143910 1.083325 41 H 8.324073 9.121155 8.744405 7.462647 6.474937 42 H 11.986816 12.988454 12.818095 11.601107 10.475548 43 H 11.112708 12.276456 12.380454 11.324471 10.056448 44 H 7.136851 8.296897 8.606534 7.818939 6.578646 45 H 5.474827 6.574646 6.866463 6.133853 4.940591 46 H 6.476550 7.466537 7.349436 6.189954 4.957946 47 H 6.793760 7.952908 8.113937 7.148416 5.834492 48 H 7.861576 8.967937 8.973133 7.858309 6.573175 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664384 5.663561 6.487662 7.245967 7.247520 33 H 3.225789 3.767610 4.184881 4.171122 3.677133 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778480 4.058264 5.016600 5.076279 4.121934 36 H 7.340363 8.358758 9.645763 10.074055 9.254358 37 H 8.397036 9.209930 10.581200 11.229019 10.582100 38 H 10.114788 10.700718 12.089136 12.920267 12.450153 39 H 8.189582 8.233827 9.522924 10.657253 10.631874 40 H 5.934471 6.171639 7.514749 8.524838 8.361879 41 H 2.151980 1.081699 2.148148 3.409430 3.875837 42 H 3.920689 3.412205 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757231 4.012421 4.953914 5.012871 4.074227 45 H 3.476161 4.509330 5.736473 6.161657 5.453412 46 H 3.342682 3.675239 4.754147 5.459274 5.240834 47 H 4.028021 4.749092 5.660454 5.982211 5.426599 48 H 2.688280 3.216142 3.951088 4.258618 3.868043 31 32 33 34 35 31 C 0.000000 32 H 6.504951 0.000000 33 H 3.165012 4.168516 0.000000 34 H 4.453742 5.050620 5.017859 0.000000 35 H 2.850182 7.157299 4.816597 3.498233 0.000000 36 H 7.893925 8.815804 8.585644 5.269617 5.222390 37 H 9.202089 8.491143 9.344324 5.690145 6.843579 38 H 11.099305 9.249099 10.979484 7.074901 8.968641 39 H 9.484399 7.478198 9.571992 5.041255 8.101871 40 H 7.166069 6.537583 7.647209 2.778624 5.646388 41 H 3.373415 5.332214 4.325212 3.190932 4.540154 42 H 3.394399 8.027505 4.935831 6.955372 6.082863 43 H 2.138464 8.030909 4.164323 6.578305 4.592130 44 H 2.825511 5.171278 2.684535 3.653681 2.571346 45 H 4.122011 4.616356 3.792852 2.565694 3.035771 46 H 4.264877 7.480540 6.331532 2.684516 3.066727 47 H 4.448425 8.647992 6.897013 3.911505 2.516974 48 H 3.084547 7.941138 5.816948 3.775139 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311992 0.000000 38 H 4.718000 2.457873 0.000000 39 H 6.314459 4.963105 4.309581 0.000000 40 H 4.775103 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880237 10.168332 7.394346 5.490133 42 H 11.135595 12.311456 13.991903 11.634020 9.543816 43 H 9.761280 11.224933 13.196999 11.592193 9.279060 44 H 6.057370 7.154932 9.107719 8.327718 6.129798 45 H 4.869478 5.585561 7.397160 6.695983 4.617774 46 H 5.836902 6.910231 8.489997 6.415717 4.083135 47 H 5.385227 6.977115 8.879337 7.568180 5.183726 48 H 6.721926 8.139341 9.955315 8.124078 5.739814 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499358 6.013292 4.549927 0.000000 45 H 4.589549 7.220595 6.101658 1.771258 0.000000 46 H 3.520957 6.412260 6.072800 4.786919 4.433888 47 H 4.921156 6.894700 6.003518 4.925212 4.845116 48 H 3.581043 5.153588 4.561013 4.435416 4.759806 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770377 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): 0.2271354 0.0712710 0.0647939 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 3103.2000789136 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.chk" B after Tr= 0.000017 0.000001 -0.000003 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3649. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2760 2743. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3649. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3092 1702. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 4 cycles NFock= 4 Conv=0.16D-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 -0.000000037 0.000001279 0.000000727 2 9 0.000000368 0.000001469 0.000000903 3 9 -0.000000890 -0.000000047 -0.000000331 4 8 -0.000000286 -0.000000164 -0.000000168 5 7 0.000001102 -0.000000344 0.000000316 6 7 0.000001113 -0.000000841 -0.000000118 7 7 0.000001731 -0.000000841 0.000000083 8 7 -0.000000249 0.000000158 0.000000053 9 7 -0.000000399 -0.000002550 -0.000001409 10 6 0.000001541 -0.000001230 -0.000000054 11 6 0.000001273 -0.000000430 0.000000326 12 6 0.000000866 0.000000353 0.000000358 13 6 0.000000046 0.000000339 0.000000218 14 6 -0.000000326 0.000000960 0.000000260 15 6 -0.000001089 0.000001017 0.000000140 16 6 -0.000000174 0.000000701 0.000000357 17 6 0.000000079 0.000000691 0.000000381 18 6 -0.000000169 0.000000219 -0.000000006 19 6 -0.000000460 -0.000002022 -0.000001265 20 6 -0.000000237 -0.000000391 -0.000000262 21 6 0.000000069 -0.000000507 -0.000000243 22 6 -0.000000005 -0.000001056 -0.000000518 23 6 -0.000000284 -0.000001536 -0.000000809 24 6 -0.000000574 -0.000001414 -0.000000948 25 6 -0.000000547 -0.000000845 -0.000000664 26 6 -0.000000115 0.000000528 0.000000214 27 6 -0.000000472 0.000000168 -0.000000070 28 6 -0.000000577 0.000000332 -0.000000041 29 6 -0.000000341 0.000000834 0.000000317 30 6 -0.000000046 0.000001239 0.000000592 31 6 0.000000112 0.000001037 0.000000546 32 1 0.000001652 -0.000001724 -0.000000301 33 1 0.000001421 0.000000110 0.000000543 34 1 -0.000000249 -0.000000249 -0.000000235 35 1 -0.000000104 0.000001318 0.000000650 36 1 0.000000163 0.000000825 0.000000446 37 1 0.000000368 -0.000000187 0.000000023 38 1 0.000000227 -0.000001136 -0.000000514 39 1 -0.000000859 -0.000001744 -0.000001197 40 1 -0.000000745 -0.000000779 -0.000000647 41 1 -0.000000632 -0.000000246 -0.000000342 42 1 -0.000000449 0.000000948 0.000000336 43 1 0.000000147 0.000001634 0.000000900 44 1 0.000000990 0.000000644 0.000000706 45 1 0.000000844 0.000000138 0.000000357 46 1 -0.000001318 0.000000653 -0.000000129 47 1 -0.000001299 0.000001452 0.000000283 48 1 -0.000001182 0.000001233 0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002550 RMS 0.000000798 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 0.000000101 RMS 0.000000022 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 24 DE= -5.46D-12 DEPred=-4.07D-12 R= 1.34D+00 Trust test= 1.34D+00 RLast= 4.09D-05 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= 1 -1 1 0 Eigenvalues --- 0.00199 0.00230 0.00245 0.00399 0.00701 Eigenvalues --- 0.00797 0.00909 0.01334 0.01403 0.01576 Eigenvalues --- 0.01730 0.01829 0.01899 0.01989 0.02021 Eigenvalues --- 0.02083 0.02097 0.02113 0.02130 0.02136 Eigenvalues --- 0.02146 0.02162 0.02164 0.02188 0.02194 Eigenvalues --- 0.02207 0.02220 0.02227 0.02244 0.02358 Eigenvalues --- 0.02415 0.02437 0.03089 0.04362 0.04439 Eigenvalues --- 0.04908 0.05023 0.05368 0.05495 0.05534 Eigenvalues --- 0.05897 0.06015 0.06490 0.06547 0.07314 Eigenvalues --- 0.07436 0.08199 0.08273 0.09787 0.12528 Eigenvalues --- 0.13686 0.15331 0.15837 0.15924 0.15976 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16011 Eigenvalues --- 0.16043 0.16068 0.16262 0.17241 0.17934 Eigenvalues --- 0.19131 0.19330 0.20158 0.21936 0.22111 Eigenvalues --- 0.22291 0.22947 0.23055 0.23479 0.23591 Eigenvalues --- 0.23855 0.24105 0.24536 0.24756 0.24938 Eigenvalues --- 0.25001 0.25081 0.25461 0.25737 0.26736 Eigenvalues --- 0.27289 0.28093 0.28474 0.29428 0.30015 Eigenvalues --- 0.31991 0.33121 0.34018 0.34345 0.34508 Eigenvalues --- 0.34564 0.34797 0.34931 0.35228 0.35357 Eigenvalues --- 0.35391 0.35410 0.35462 0.35488 0.35546 Eigenvalues --- 0.35718 0.35913 0.36041 0.36167 0.36953 Eigenvalues --- 0.37464 0.39137 0.40958 0.41176 0.42190 Eigenvalues --- 0.42496 0.43462 0.44569 0.44950 0.45486 Eigenvalues --- 0.46004 0.46281 0.46506 0.47010 0.47428 Eigenvalues --- 0.47482 0.48281 0.48878 0.49966 0.50618 Eigenvalues --- 0.51554 0.51801 0.52540 0.54068 0.57775 Eigenvalues --- 0.63686 0.65655 1.26443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.28114895D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.74907 0.30101 -0.17639 0.08401 0.04230 Iteration 1 RMS(Cart)= 0.00000383 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.761409D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.975140 6.703456 2 9 0 -2.001039 10.820085 2.785334 3 9 0 2.379407 9.352899 -0.091264 4 8 0 1.104267 8.429398 4.460074 5 7 0 1.122230 11.238735 5.082298 6 7 0 2.151703 10.963245 5.929992 7 7 0 2.681974 12.705554 4.573748 8 7 0 -0.489161 7.369676 6.503327 9 7 0 3.757957 4.172086 12.012738 10 6 0 3.055473 11.867769 5.582853 11 6 0 1.461661 12.276558 4.286199 12 6 0 -0.097871 10.448764 5.106087 13 6 0 -0.043797 9.199695 4.168016 14 6 0 -1.346251 8.336027 4.376291 15 6 0 -1.367685 7.103183 3.448657 16 6 0 -1.469775 7.886993 5.813573 17 6 0 -2.190616 7.267305 8.067872 18 6 0 -0.869421 7.017631 7.789136 19 6 0 2.975913 4.656471 11.299356 20 6 0 0.119487 6.418436 8.703006 21 6 0 -0.123853 6.332834 10.085799 22 6 0 0.805498 5.754644 10.939025 23 6 0 2.012669 5.251616 10.422355 24 6 0 2.270936 5.338640 9.044011 25 6 0 1.332034 5.916213 8.198920 26 6 0 0.074512 9.649257 2.708281 27 6 0 1.188534 9.290264 1.941011 28 6 0 1.290359 9.716680 0.622804 29 6 0 0.318981 10.499677 0.012655 30 6 0 -0.796942 10.865650 0.764548 31 6 0 -0.895964 10.438881 2.081598 32 1 0 4.014323 11.929469 6.079302 33 1 0 0.799425 12.681939 3.534751 34 1 0 0.940142 7.994703 5.320506 35 1 0 -2.206332 8.967448 4.141054 36 1 0 -2.741279 7.060761 8.973417 37 1 0 -1.039635 6.735691 10.504439 38 1 0 0.607940 5.696890 12.003615 39 1 0 3.201426 4.951796 8.643384 40 1 0 1.530170 5.975207 7.135504 41 1 0 1.968026 8.681265 2.378715 42 1 0 0.434959 10.812063 -1.018616 43 1 0 -1.588700 11.474965 0.343877 44 1 0 -0.933574 11.092788 4.830143 45 1 0 -0.234103 10.124426 6.137955 46 1 0 -0.485603 6.482784 3.621100 47 1 0 -2.260326 6.501660 3.638929 48 1 0 -1.379382 7.409150 2.400127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939631 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680223 4.261815 4.815965 0.000000 5 N 5.485578 3.899503 5.648239 2.877475 0.000000 6 N 5.986774 5.211011 6.237033 3.110975 1.361724 7 N 7.677789 5.355748 5.752754 4.559342 2.200678 8 N 2.569290 5.292879 7.459925 2.799447 4.425553 9 N 9.382196 12.747820 13.238130 9.066946 10.242831 10 C 7.267173 5.872995 6.243175 4.109773 2.093721 11 C 6.637502 4.045269 5.343428 3.867636 1.351319 12 C 4.118966 3.024206 5.860911 2.437275 1.453708 13 C 4.066680 2.892796 4.902739 1.413048 2.520558 14 C 2.865088 3.021661 5.905388 2.453727 3.875249 15 C 3.734612 3.828380 5.624319 2.982005 5.096199 16 C 1.753448 4.249176 7.199457 2.958353 4.299701 17 C 1.727058 6.368940 9.581561 5.022242 5.971671 18 C 2.557709 6.385707 8.837933 4.119609 5.395495 19 C 8.221048 11.629650 12.335253 8.032049 9.241977 20 C 4.002039 7.673981 9.542405 4.797522 6.111489 21 C 4.720583 8.772459 10.906866 6.128021 7.117276 22 C 6.098029 10.000901 11.708626 7.015724 8.029747 23 C 6.793758 10.268485 11.291200 6.817058 8.071845 24 C 6.323075 9.352382 9.978942 5.650343 7.199015 25 C 5.005246 8.028963 9.035206 4.510758 6.171433 26 C 5.299272 2.384259 3.638381 2.370070 3.043043 27 C 6.463042 3.636841 2.356320 2.663432 3.697109 28 C 7.630640 4.089908 1.352129 4.051712 4.715082 29 C 7.874679 3.629450 2.360350 4.968125 5.185817 30 C 6.955784 2.352765 3.620776 4.817347 4.739765 31 C 5.636196 1.364461 4.077835 3.700824 3.703657 32 H 8.057275 6.947341 6.883861 4.831235 3.136134 33 H 6.816453 3.445392 5.169800 4.362713 2.140547 34 H 4.155144 4.802127 5.762242 0.977875 3.257858 35 H 2.854144 2.304861 6.252207 3.369174 4.138116 36 H 2.458633 7.278244 10.660383 6.085364 6.893691 37 H 4.443106 8.785850 11.437157 6.633197 7.372292 38 H 6.792753 10.864189 12.758942 8.038529 8.881508 39 H 7.147724 9.788729 9.815269 5.830255 7.518643 40 H 4.950810 7.407176 8.022230 3.655457 5.664521 41 H 6.608006 4.526960 2.592513 2.267503 3.816462 42 H 8.906583 4.517100 2.601926 6.011748 6.154311 43 H 7.390760 2.561172 4.520884 5.785381 5.464209 44 H 4.172402 2.322734 6.182500 3.373928 2.076346 45 H 3.531078 3.853060 6.799180 2.734892 2.048349 46 H 4.235608 4.669821 5.497954 2.649692 5.228699 47 H 3.475285 4.409608 6.600836 3.963703 5.997073 48 H 4.625446 3.488455 4.910568 3.384198 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496288 6.500074 0.000000 9 N 9.257413 11.371737 7.656122 0.000000 10 C 1.324941 1.363701 5.800391 10.052882 0.000000 11 C 2.214273 1.325099 5.727028 11.430436 2.094913 12 C 2.450324 3.619948 3.403846 10.097818 3.490624 13 C 3.321880 4.459316 3.000166 10.063292 4.327338 14 C 4.642407 5.946289 2.488517 10.084972 5.770976 15 C 5.783009 7.003722 3.189645 10.402260 6.842543 16 C 4.753103 6.480179 1.305750 8.919606 6.031391 17 C 6.089847 8.094788 2.313705 7.779965 7.406823 18 C 5.305797 7.436639 1.386304 6.881030 6.617879 19 C 8.323749 10.493233 6.509233 1.164103 9.202584 20 C 5.698666 7.946381 2.472629 5.407299 6.931853 21 C 6.624923 8.880706 3.747345 4.842559 7.811539 22 C 7.350661 9.610051 4.894884 3.517721 8.433343 23 C 7.267968 9.498177 5.109218 2.596293 8.263274 24 C 6.430204 8.626914 4.265949 3.519292 7.431328 25 C 5.593963 7.814049 2.881725 4.844821 6.725702 26 C 4.052247 4.429422 4.462801 11.407896 4.697988 27 C 4.431538 4.563538 5.226666 11.586085 4.836529 28 C 5.519246 5.145864 6.576904 12.905896 5.687258 29 C 6.211975 5.590456 7.251125 13.995248 6.355090 30 C 5.948599 5.477052 6.726822 13.859028 6.249912 31 C 4.936939 4.914291 5.397888 12.631676 5.469402 32 H 2.103625 2.155031 6.422840 9.769768 1.081509 33 H 3.243415 2.150363 6.220372 12.371208 3.153942 34 H 3.263678 5.077770 1.957710 8.206001 4.420870 35 H 5.116246 6.168970 3.328947 10.978691 6.178773 36 H 6.959389 8.979558 3.356905 7.734467 8.258667 37 H 6.998745 9.201236 4.088259 5.644814 8.205495 38 H 8.185756 10.422376 5.852778 3.499674 9.235602 39 H 6.678469 8.772260 4.903715 3.502888 7.564314 40 H 5.169148 7.292930 2.534144 5.657004 6.281684 41 H 4.225250 4.639267 4.976992 10.786609 4.647887 42 H 7.159135 6.317350 8.323680 14.998260 7.180599 43 H 6.742191 6.135537 7.483395 14.767569 7.012097 44 H 3.278014 3.967233 4.105923 11.022533 4.132755 45 H 2.537505 4.196722 2.790555 9.267144 3.764132 46 H 5.688664 7.047266 3.015596 9.683321 6.736896 47 H 6.679874 7.986772 3.477824 10.572007 7.799467 48 H 6.128629 7.019340 4.198846 11.369834 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427457 1.563035 0.000000 14 C 4.839449 2.560217 1.576606 0.000000 15 C 5.955710 3.943655 2.581766 1.543006 0.000000 16 C 5.494950 2.990874 2.542530 1.510851 2.493513 17 C 7.261735 4.824255 4.853024 3.934830 4.694816 18 C 6.735045 4.423428 4.307618 3.689586 4.369822 19 C 10.466282 9.019722 8.978616 8.952600 9.299823 20 C 7.458365 5.406349 5.322424 4.954392 5.503520 21 C 8.454412 6.460579 6.576128 6.172967 6.796485 22 C 9.339487 7.541486 7.644361 7.373130 7.914979 23 C 9.343759 7.728352 7.676792 7.573032 7.967908 24 C 8.451415 6.872544 6.636344 6.622385 6.903706 25 C 7.468613 5.670472 5.377950 5.257490 5.591277 26 C 3.364033 2.533457 1.531969 2.554486 3.018374 27 C 3.806896 3.607584 2.546839 3.642292 3.686539 28 C 4.472447 4.750048 3.823058 4.790259 4.677714 29 C 4.767201 5.110715 4.369048 5.147397 5.117335 30 C 4.415197 4.417177 3.863447 4.443581 4.656859 31 C 3.714258 3.128032 2.571947 3.144896 3.635691 32 H 3.138754 4.477697 5.251002 6.674491 7.692811 33 H 1.080538 2.874249 3.638416 4.919255 5.985507 34 H 4.435770 2.673174 1.936071 2.497125 3.102368 35 H 4.942211 2.751580 2.175138 1.092597 2.158292 36 H 8.175528 5.781212 5.911289 4.970510 5.693113 37 H 8.696218 6.619368 6.871192 6.341079 7.072958 38 H 10.177396 8.405615 8.607614 8.304214 8.892022 39 H 8.698505 7.322192 6.971732 7.095243 7.245028 40 H 6.915942 5.175110 4.656251 4.632550 4.823146 41 H 4.101346 3.851044 2.741860 3.885090 3.842145 42 H 5.598207 6.158562 5.452530 6.197458 6.079625 43 H 5.048678 5.094537 4.710373 5.115865 5.366655 44 H 2.726598 1.090555 2.194064 2.824184 4.244278 45 H 3.307006 1.090186 2.184492 2.745670 4.200623 46 H 6.148334 4.252590 2.806406 2.178425 1.092108 47 H 6.900840 4.733751 3.531618 2.178105 1.093089 48 H 5.943101 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629627 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741185 3.035914 2.509876 3.727125 1.406649 22 C 5.999504 4.416827 3.784481 2.458967 2.431258 23 C 6.349291 5.222470 4.284751 1.432190 2.811008 24 C 5.560823 4.957625 3.775654 2.459457 2.431250 25 C 4.174205 3.775140 2.495485 3.728537 1.405916 26 C 3.890147 6.287267 5.799272 10.351455 6.810063 27 C 4.902297 7.283505 6.603075 10.594592 7.423936 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608814 9.035089 8.602941 12.984297 9.603047 30 C 5.900657 8.260082 8.009827 12.797285 9.145308 31 C 4.557306 6.897137 6.654446 11.549665 7.812692 32 H 6.818179 8.011956 7.134469 9.012422 7.240514 33 H 5.773544 7.668624 7.277996 11.376921 8.148904 34 H 2.462198 4.228330 3.212993 7.143865 3.820916 35 H 2.123021 4.279093 4.347139 9.832673 5.719991 36 H 3.504853 1.079769 2.215454 6.623963 2.944433 37 H 4.849200 2.746676 2.735203 4.591260 2.165497 38 H 6.886949 5.078207 4.657122 2.680624 3.413684 39 H 6.200269 5.896348 4.644267 2.681839 3.413640 40 H 3.795010 4.047601 2.696649 4.600750 2.154887 41 H 4.924184 7.187495 6.331779 9.838325 6.966644 42 H 7.672214 10.100655 9.678617 14.002864 10.673023 43 H 6.542573 8.816281 8.707300 13.687588 9.917733 44 H 3.395845 5.166949 5.036532 9.927787 6.160971 45 H 2.576474 3.964298 3.575221 8.175744 4.520937 46 H 2.783403 4.826626 4.219703 8.618185 5.118206 47 H 2.696886 4.495176 4.407387 9.460712 5.596008 48 H 3.447915 5.727265 5.427225 10.283098 6.553961 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091093 9.134961 9.088599 7.971648 6.757522 27 C 8.763921 9.675308 9.429903 8.199972 7.110994 28 C 10.148827 11.061521 10.793040 9.541776 8.476014 29 C 10.909946 11.922148 11.780177 10.583564 9.436597 30 C 10.386779 11.498268 11.518876 10.416776 9.181467 31 C 9.029010 10.163222 10.243832 9.193308 7.927177 32 H 8.031117 8.487752 8.213552 7.434240 6.917131 33 H 9.169504 10.139563 10.203957 9.297383 8.234877 34 H 5.157704 6.050104 5.890985 4.763421 3.571970 35 H 6.827730 8.099731 8.429835 7.566582 6.188404 36 H 2.935676 4.260186 5.288899 5.300282 4.301362 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878218 3.399967 2.143910 1.083325 41 H 8.324075 9.121156 8.744405 7.462644 6.474935 42 H 11.986818 12.988456 12.818095 11.601105 10.475546 43 H 11.112710 12.276458 12.380454 11.324470 10.056446 44 H 7.136857 8.296902 8.606536 7.818937 6.578644 45 H 5.474833 6.574651 6.866465 6.133851 4.940588 46 H 6.476548 7.466536 7.349435 6.189954 4.957947 47 H 6.793758 7.952906 8.113936 7.148417 5.834494 48 H 7.861575 8.967936 8.973132 7.858310 6.573176 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664386 5.663563 6.487664 7.245969 7.247523 33 H 3.225789 3.767609 4.184880 4.171122 3.677134 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778480 4.058264 5.016600 5.076279 4.121934 36 H 7.340363 8.358758 9.645763 10.074055 9.254358 37 H 8.397040 9.209934 10.581204 11.229023 10.582104 38 H 10.114791 10.700721 12.089138 12.920270 12.450156 39 H 8.189578 8.233823 9.522920 10.657249 10.631870 40 H 5.934466 6.171634 7.514744 8.524833 8.361875 41 H 2.151979 1.081699 2.148148 3.409430 3.875838 42 H 3.920689 3.412205 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757230 4.012420 4.953913 5.012870 4.074227 45 H 3.476161 4.509330 5.736473 6.161657 5.453411 46 H 3.342682 3.675239 4.754146 5.459273 5.240833 47 H 4.028020 4.749092 5.660453 5.982209 5.426598 48 H 2.688279 3.216141 3.951087 4.258616 3.868041 31 32 33 34 35 31 C 0.000000 32 H 6.504953 0.000000 33 H 3.165013 4.168516 0.000000 34 H 4.453742 5.050618 5.017858 0.000000 35 H 2.850182 7.157299 4.816598 3.498233 0.000000 36 H 7.893925 8.815803 8.585646 5.269617 5.222390 37 H 9.202093 8.491152 9.344333 5.690149 6.843581 38 H 11.099308 9.249107 10.979492 7.074903 8.968642 39 H 9.484395 7.478184 9.571983 5.041251 8.101869 40 H 7.166064 6.537569 7.647200 2.778618 5.646387 41 H 3.373415 5.332214 4.325210 3.190931 4.540154 42 H 3.394399 8.027508 4.935831 6.955372 6.082863 43 H 2.138464 8.030912 4.164325 6.578305 4.592130 44 H 2.825511 5.171278 2.684535 3.653682 2.571347 45 H 4.122011 4.616356 3.792852 2.565695 3.035770 46 H 4.264876 7.480540 6.331531 2.684516 3.066727 47 H 4.448424 8.647992 6.897013 3.911506 2.516974 48 H 3.084546 7.941138 5.816948 3.775139 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311989 0.000000 38 H 4.717999 2.457873 0.000000 39 H 6.314460 4.963105 4.309581 0.000000 40 H 4.775105 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880240 10.168334 7.394342 5.490128 42 H 11.135595 12.311460 13.991906 11.634016 9.543811 43 H 9.761280 11.224937 13.197002 11.592190 9.279056 44 H 6.057372 7.154941 9.107726 8.327714 6.129792 45 H 4.869479 5.585570 7.397167 6.695979 4.617767 46 H 5.836902 6.910229 8.489995 6.415719 4.083137 47 H 5.385227 6.977112 8.879334 7.568183 5.183729 48 H 6.721926 8.139340 9.955314 8.124078 5.739815 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499358 6.013292 4.549927 0.000000 45 H 4.589549 7.220595 6.101658 1.771258 0.000000 46 H 3.520956 6.412259 6.072799 4.786920 4.433888 47 H 4.921156 6.894699 6.003517 4.925212 4.845115 48 H 3.581043 5.153587 4.561012 4.435416 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271354 0.0712710 0.0647939 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 3103.2000447958 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 2729 2664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3063 2492. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 2 cycles NFock= 2 Conv=0.65D-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 -0.000000155 0.000001290 0.000000770 2 9 0.000000353 0.000001461 0.000000904 3 9 -0.000000906 -0.000000042 -0.000000325 4 8 -0.000000311 -0.000000178 -0.000000163 5 7 0.000001300 -0.000000312 0.000000381 6 7 0.000000939 -0.000000800 -0.000000292 7 7 0.000001824 -0.000000675 0.000000023 8 7 -0.000000229 0.000000112 0.000000238 9 7 -0.000000383 -0.000002559 -0.000001390 10 6 0.000001519 -0.000001396 0.000000080 11 6 0.000001076 -0.000000611 0.000000379 12 6 0.000000934 0.000000406 0.000000409 13 6 0.000000086 0.000000386 0.000000201 14 6 -0.000000303 0.000000933 0.000000169 15 6 -0.000001077 0.000001024 0.000000134 16 6 -0.000000061 0.000000683 0.000000426 17 6 0.000000138 0.000000684 0.000000390 18 6 -0.000000177 0.000000260 -0.000000208 19 6 -0.000000561 -0.000001958 -0.000001366 20 6 -0.000000255 -0.000000399 -0.000000218 21 6 0.000000102 -0.000000505 -0.000000260 22 6 0.000000067 -0.000001061 -0.000000571 23 6 -0.000000266 -0.000001555 -0.000000756 24 6 -0.000000586 -0.000001435 -0.000000864 25 6 -0.000000578 -0.000000845 -0.000000664 26 6 -0.000000098 0.000000501 0.000000221 27 6 -0.000000483 0.000000183 -0.000000081 28 6 -0.000000576 0.000000325 -0.000000012 29 6 -0.000000326 0.000000822 0.000000313 30 6 -0.000000031 0.000001242 0.000000574 31 6 0.000000141 0.000001036 0.000000587 32 1 0.000001685 -0.000001698 -0.000000308 33 1 0.000001417 0.000000131 0.000000514 34 1 -0.000000279 -0.000000232 -0.000000249 35 1 -0.000000142 0.000001350 0.000000644 36 1 0.000000166 0.000000836 0.000000415 37 1 0.000000376 -0.000000174 0.000000025 38 1 0.000000231 -0.000001119 -0.000000518 39 1 -0.000000863 -0.000001761 -0.000001210 40 1 -0.000000752 -0.000000794 -0.000000645 41 1 -0.000000640 -0.000000242 -0.000000351 42 1 -0.000000457 0.000000955 0.000000331 43 1 0.000000137 0.000001645 0.000000890 44 1 0.000000989 0.000000637 0.000000690 45 1 0.000000841 0.000000133 0.000000353 46 1 -0.000001314 0.000000653 -0.000000121 47 1 -0.000001325 0.000001427 0.000000288 48 1 -0.000001187 0.000001236 0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002559 RMS 0.000000802 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 0.000000045 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 25 Trust test= 0.00D+00 RLast= 1.27D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00157 0.00229 0.00234 0.00339 0.00410 Eigenvalues --- 0.00785 0.00903 0.01343 0.01357 0.01574 Eigenvalues --- 0.01736 0.01836 0.01901 0.01990 0.02021 Eigenvalues --- 0.02083 0.02095 0.02116 0.02130 0.02133 Eigenvalues --- 0.02141 0.02160 0.02162 0.02187 0.02189 Eigenvalues --- 0.02194 0.02218 0.02227 0.02244 0.02303 Eigenvalues --- 0.02410 0.02435 0.03095 0.04275 0.04545 Eigenvalues --- 0.04769 0.04964 0.05112 0.05506 0.05536 Eigenvalues --- 0.05745 0.05856 0.06525 0.06625 0.07287 Eigenvalues --- 0.07399 0.08237 0.08337 0.09538 0.11795 Eigenvalues --- 0.13854 0.14586 0.15877 0.15927 0.15954 Eigenvalues --- 0.15983 0.16000 0.16003 0.16005 0.16011 Eigenvalues --- 0.16019 0.16139 0.16276 0.17190 0.17953 Eigenvalues --- 0.19120 0.19302 0.19919 0.21945 0.21969 Eigenvalues --- 0.22267 0.22911 0.23025 0.23209 0.23761 Eigenvalues --- 0.23851 0.24217 0.24564 0.24835 0.24985 Eigenvalues --- 0.25006 0.25184 0.25502 0.25733 0.26653 Eigenvalues --- 0.27462 0.27877 0.28268 0.29334 0.29798 Eigenvalues --- 0.32061 0.33280 0.33807 0.34295 0.34482 Eigenvalues --- 0.34530 0.34778 0.34927 0.35235 0.35313 Eigenvalues --- 0.35369 0.35412 0.35444 0.35462 0.35505 Eigenvalues --- 0.35683 0.35778 0.35936 0.36258 0.36901 Eigenvalues --- 0.37531 0.38334 0.39666 0.41070 0.41982 Eigenvalues --- 0.42521 0.43408 0.44293 0.44873 0.45325 Eigenvalues --- 0.45978 0.46288 0.46678 0.47095 0.47443 Eigenvalues --- 0.47998 0.48627 0.48952 0.49719 0.51389 Eigenvalues --- 0.51924 0.52172 0.53923 0.56416 0.62055 Eigenvalues --- 0.63761 0.72957 1.25499 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.05735860D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.14796 0.68357 0.17116 -0.12304 0.12035 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84792 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 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0.00084 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D110 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00050 D111 0.00041 0.00000 0.00000 0.00000 0.00000 0.00041 D112 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14139 D113 -3.14116 0.00000 0.00000 0.00000 0.00000 -3.14116 D114 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D115 0.00064 0.00000 0.00000 0.00000 0.00000 0.00064 D116 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D117 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D118 -3.14093 0.00000 0.00000 0.00000 0.00000 -3.14093 D119 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D120 0.00102 0.00000 0.00000 0.00000 0.00000 0.00102 D121 3.13901 0.00000 0.00000 0.00000 0.00000 3.13901 D122 -0.00071 0.00000 0.00000 0.00000 0.00000 -0.00071 D123 -0.00328 0.00000 0.00000 0.00000 0.00000 -0.00328 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 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 0.000000 0.000004 YES Predicted change in Energy=-4.352518D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7534 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7271 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3645 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3521 -DE/DX = 0.0 ! ! R5 R(4,13) 1.413 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9779 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3617 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3513 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4537 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3249 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3251 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3057 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3863 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1641 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.563 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5766 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0921 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4738 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4322 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4066 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4059 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0845 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4061 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.405 -DE/DX = 0.0 ! ! R40 R(24,25) 1.389 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3995 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3993 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3892 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3889 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.388 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3206 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.7279 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4035 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9569 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6287 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3846 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3517 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6166 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2431 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5631 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1922 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.617 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9486 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4317 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.2912 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.5487 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3821 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.278 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5501 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6283 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8582 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.198 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1077 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2628 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8784 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5135 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.6998 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8561 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7754 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.47 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7459 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1928 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3491 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2659 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6973 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6315 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.623 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2092 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4422 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.5597 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.9776 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6613 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.559 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7656 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9548 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6246 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4161 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.213 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1063 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6806 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.923 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1943 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8748 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8702 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2522 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8756 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0697 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1873 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7428 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8919 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8713 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2365 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8893 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3567 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7523 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.57 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.826 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9891 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7485 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2624 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.527 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8812 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5918 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0848 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3771 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5381 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.211 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5178 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2712 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2332 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4694 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2973 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9583 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0543 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0468 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4648 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.355 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3931 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.1283 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.3102 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.569 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0342 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.9409 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0849 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5223 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.8675 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6951 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.7189 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.4308 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.6981 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.9421 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.9082 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -149.6409 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0264 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5872 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0753 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6281 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0931 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5063 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4368 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8288 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7281 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9934 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.2728 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.2758 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.3191 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.1616 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.8354 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.5697 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.3289 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.6741 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.0792 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.6299 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.7479 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.9769 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.5741 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0481 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.1809 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.5545 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9323 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8387 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6069 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8538 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6828 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5642 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.6643 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0888 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.8351 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8467 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4445 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3334 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6782 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.387 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.653 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3354 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3734 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1634 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.587 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1702 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0794 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1881 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5623 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6771 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8977 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.9402 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2804 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.12 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.0078 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.6994 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.1728 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3141 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7176 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5599 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4085 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.487 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0367 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3884 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9121 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3453 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8267 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6364 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8449 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8758 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0481 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3924 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4353 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9557 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1439 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2168 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9714 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0054 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5272 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8057 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2839 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.3028 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6577 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0137 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9468 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.569 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3217 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8424 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0483 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9836 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0284 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0233 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9886 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9752 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0047 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0368 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9833 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0029 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9618 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9825 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0585 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8521 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0404 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1881 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978058 7.975140 6.703456 2 9 0 -2.001039 10.820085 2.785334 3 9 0 2.379407 9.352899 -0.091264 4 8 0 1.104267 8.429398 4.460074 5 7 0 1.122230 11.238735 5.082298 6 7 0 2.151703 10.963245 5.929992 7 7 0 2.681974 12.705554 4.573748 8 7 0 -0.489161 7.369676 6.503327 9 7 0 3.757957 4.172086 12.012738 10 6 0 3.055473 11.867769 5.582853 11 6 0 1.461661 12.276558 4.286199 12 6 0 -0.097871 10.448764 5.106087 13 6 0 -0.043797 9.199695 4.168016 14 6 0 -1.346251 8.336027 4.376291 15 6 0 -1.367685 7.103183 3.448657 16 6 0 -1.469775 7.886993 5.813573 17 6 0 -2.190616 7.267305 8.067872 18 6 0 -0.869421 7.017631 7.789136 19 6 0 2.975913 4.656471 11.299356 20 6 0 0.119487 6.418436 8.703006 21 6 0 -0.123853 6.332834 10.085799 22 6 0 0.805498 5.754644 10.939025 23 6 0 2.012669 5.251616 10.422355 24 6 0 2.270936 5.338640 9.044011 25 6 0 1.332034 5.916213 8.198920 26 6 0 0.074512 9.649257 2.708281 27 6 0 1.188534 9.290264 1.941011 28 6 0 1.290359 9.716680 0.622804 29 6 0 0.318981 10.499677 0.012655 30 6 0 -0.796942 10.865650 0.764548 31 6 0 -0.895964 10.438881 2.081598 32 1 0 4.014323 11.929469 6.079302 33 1 0 0.799425 12.681939 3.534751 34 1 0 0.940142 7.994703 5.320506 35 1 0 -2.206332 8.967448 4.141054 36 1 0 -2.741279 7.060761 8.973417 37 1 0 -1.039635 6.735691 10.504439 38 1 0 0.607940 5.696890 12.003615 39 1 0 3.201426 4.951796 8.643384 40 1 0 1.530170 5.975207 7.135504 41 1 0 1.968026 8.681265 2.378715 42 1 0 0.434959 10.812063 -1.018616 43 1 0 -1.588700 11.474965 0.343877 44 1 0 -0.933574 11.092788 4.830143 45 1 0 -0.234103 10.124426 6.137955 46 1 0 -0.485603 6.482784 3.621100 47 1 0 -2.260326 6.501660 3.638929 48 1 0 -1.379382 7.409150 2.400127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939631 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680223 4.261815 4.815965 0.000000 5 N 5.485578 3.899503 5.648239 2.877475 0.000000 6 N 5.986774 5.211011 6.237033 3.110975 1.361724 7 N 7.677789 5.355748 5.752754 4.559342 2.200678 8 N 2.569290 5.292879 7.459925 2.799447 4.425553 9 N 9.382196 12.747820 13.238130 9.066946 10.242831 10 C 7.267173 5.872995 6.243175 4.109773 2.093721 11 C 6.637502 4.045269 5.343428 3.867636 1.351319 12 C 4.118966 3.024206 5.860911 2.437275 1.453708 13 C 4.066680 2.892796 4.902739 1.413048 2.520558 14 C 2.865088 3.021661 5.905388 2.453727 3.875249 15 C 3.734612 3.828380 5.624319 2.982005 5.096199 16 C 1.753448 4.249176 7.199457 2.958353 4.299701 17 C 1.727058 6.368940 9.581561 5.022242 5.971671 18 C 2.557709 6.385707 8.837933 4.119609 5.395495 19 C 8.221048 11.629650 12.335253 8.032049 9.241977 20 C 4.002039 7.673981 9.542405 4.797522 6.111489 21 C 4.720583 8.772459 10.906866 6.128021 7.117276 22 C 6.098029 10.000901 11.708626 7.015724 8.029747 23 C 6.793758 10.268485 11.291200 6.817058 8.071845 24 C 6.323075 9.352382 9.978942 5.650343 7.199015 25 C 5.005246 8.028963 9.035206 4.510758 6.171433 26 C 5.299272 2.384259 3.638381 2.370070 3.043043 27 C 6.463042 3.636841 2.356320 2.663432 3.697109 28 C 7.630640 4.089908 1.352129 4.051712 4.715082 29 C 7.874679 3.629450 2.360350 4.968125 5.185817 30 C 6.955784 2.352765 3.620776 4.817347 4.739765 31 C 5.636196 1.364461 4.077835 3.700824 3.703657 32 H 8.057275 6.947341 6.883861 4.831235 3.136134 33 H 6.816453 3.445392 5.169800 4.362713 2.140547 34 H 4.155144 4.802127 5.762242 0.977875 3.257858 35 H 2.854144 2.304861 6.252207 3.369174 4.138116 36 H 2.458633 7.278244 10.660383 6.085364 6.893691 37 H 4.443106 8.785850 11.437157 6.633197 7.372292 38 H 6.792753 10.864189 12.758942 8.038529 8.881508 39 H 7.147724 9.788729 9.815269 5.830255 7.518643 40 H 4.950810 7.407176 8.022230 3.655457 5.664521 41 H 6.608006 4.526960 2.592513 2.267503 3.816462 42 H 8.906583 4.517100 2.601926 6.011748 6.154311 43 H 7.390760 2.561172 4.520884 5.785381 5.464209 44 H 4.172402 2.322734 6.182500 3.373928 2.076346 45 H 3.531078 3.853060 6.799180 2.734892 2.048349 46 H 4.235608 4.669821 5.497954 2.649692 5.228699 47 H 3.475285 4.409608 6.600836 3.963703 5.997073 48 H 4.625446 3.488455 4.910568 3.384198 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496288 6.500074 0.000000 9 N 9.257413 11.371737 7.656122 0.000000 10 C 1.324941 1.363701 5.800391 10.052882 0.000000 11 C 2.214273 1.325099 5.727028 11.430436 2.094913 12 C 2.450324 3.619948 3.403846 10.097818 3.490624 13 C 3.321880 4.459316 3.000166 10.063292 4.327338 14 C 4.642407 5.946289 2.488517 10.084972 5.770976 15 C 5.783009 7.003722 3.189645 10.402260 6.842543 16 C 4.753103 6.480179 1.305750 8.919606 6.031391 17 C 6.089847 8.094788 2.313705 7.779965 7.406823 18 C 5.305797 7.436639 1.386304 6.881030 6.617879 19 C 8.323749 10.493233 6.509233 1.164103 9.202584 20 C 5.698666 7.946381 2.472629 5.407299 6.931853 21 C 6.624923 8.880706 3.747345 4.842559 7.811539 22 C 7.350661 9.610051 4.894884 3.517721 8.433343 23 C 7.267968 9.498177 5.109218 2.596293 8.263274 24 C 6.430204 8.626914 4.265949 3.519292 7.431328 25 C 5.593963 7.814049 2.881725 4.844821 6.725702 26 C 4.052247 4.429422 4.462801 11.407896 4.697988 27 C 4.431538 4.563538 5.226666 11.586085 4.836529 28 C 5.519246 5.145864 6.576904 12.905896 5.687258 29 C 6.211975 5.590456 7.251125 13.995248 6.355090 30 C 5.948599 5.477052 6.726822 13.859028 6.249912 31 C 4.936939 4.914291 5.397888 12.631676 5.469402 32 H 2.103625 2.155031 6.422840 9.769768 1.081509 33 H 3.243415 2.150363 6.220372 12.371208 3.153942 34 H 3.263678 5.077770 1.957710 8.206001 4.420870 35 H 5.116246 6.168970 3.328947 10.978691 6.178773 36 H 6.959389 8.979558 3.356905 7.734467 8.258667 37 H 6.998745 9.201236 4.088259 5.644814 8.205495 38 H 8.185756 10.422376 5.852778 3.499674 9.235602 39 H 6.678469 8.772260 4.903715 3.502888 7.564314 40 H 5.169148 7.292930 2.534144 5.657004 6.281684 41 H 4.225250 4.639267 4.976992 10.786609 4.647887 42 H 7.159135 6.317350 8.323680 14.998260 7.180599 43 H 6.742191 6.135537 7.483395 14.767569 7.012097 44 H 3.278014 3.967233 4.105923 11.022533 4.132755 45 H 2.537505 4.196722 2.790555 9.267144 3.764132 46 H 5.688664 7.047266 3.015596 9.683321 6.736896 47 H 6.679874 7.986772 3.477824 10.572007 7.799467 48 H 6.128629 7.019340 4.198846 11.369834 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427457 1.563035 0.000000 14 C 4.839449 2.560217 1.576606 0.000000 15 C 5.955710 3.943655 2.581766 1.543006 0.000000 16 C 5.494950 2.990874 2.542530 1.510851 2.493513 17 C 7.261735 4.824255 4.853024 3.934830 4.694816 18 C 6.735045 4.423428 4.307618 3.689586 4.369822 19 C 10.466282 9.019722 8.978616 8.952600 9.299823 20 C 7.458365 5.406349 5.322424 4.954392 5.503520 21 C 8.454412 6.460579 6.576128 6.172967 6.796485 22 C 9.339487 7.541486 7.644361 7.373130 7.914979 23 C 9.343759 7.728352 7.676792 7.573032 7.967908 24 C 8.451415 6.872544 6.636344 6.622385 6.903706 25 C 7.468613 5.670472 5.377950 5.257490 5.591277 26 C 3.364033 2.533457 1.531969 2.554486 3.018374 27 C 3.806896 3.607584 2.546839 3.642292 3.686539 28 C 4.472447 4.750048 3.823058 4.790259 4.677714 29 C 4.767201 5.110715 4.369048 5.147397 5.117335 30 C 4.415197 4.417177 3.863447 4.443581 4.656859 31 C 3.714258 3.128032 2.571947 3.144896 3.635691 32 H 3.138754 4.477697 5.251002 6.674491 7.692811 33 H 1.080538 2.874249 3.638416 4.919255 5.985507 34 H 4.435770 2.673174 1.936071 2.497125 3.102368 35 H 4.942211 2.751580 2.175138 1.092597 2.158292 36 H 8.175528 5.781212 5.911289 4.970510 5.693113 37 H 8.696218 6.619368 6.871192 6.341079 7.072958 38 H 10.177396 8.405615 8.607614 8.304214 8.892022 39 H 8.698505 7.322192 6.971732 7.095243 7.245028 40 H 6.915942 5.175110 4.656251 4.632550 4.823146 41 H 4.101346 3.851044 2.741860 3.885090 3.842145 42 H 5.598207 6.158562 5.452530 6.197458 6.079625 43 H 5.048678 5.094537 4.710373 5.115865 5.366655 44 H 2.726598 1.090555 2.194064 2.824184 4.244278 45 H 3.307006 1.090186 2.184492 2.745670 4.200623 46 H 6.148334 4.252590 2.806406 2.178425 1.092108 47 H 6.900840 4.733751 3.531618 2.178105 1.093089 48 H 5.943101 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629627 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741185 3.035914 2.509876 3.727125 1.406649 22 C 5.999504 4.416827 3.784481 2.458967 2.431258 23 C 6.349291 5.222470 4.284751 1.432190 2.811008 24 C 5.560823 4.957625 3.775654 2.459457 2.431250 25 C 4.174205 3.775140 2.495485 3.728537 1.405916 26 C 3.890147 6.287267 5.799272 10.351455 6.810063 27 C 4.902297 7.283505 6.603075 10.594592 7.423936 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608814 9.035089 8.602941 12.984297 9.603047 30 C 5.900657 8.260082 8.009827 12.797285 9.145308 31 C 4.557306 6.897137 6.654446 11.549665 7.812692 32 H 6.818179 8.011956 7.134469 9.012422 7.240514 33 H 5.773544 7.668624 7.277996 11.376921 8.148904 34 H 2.462198 4.228330 3.212993 7.143865 3.820916 35 H 2.123021 4.279093 4.347139 9.832673 5.719991 36 H 3.504853 1.079769 2.215454 6.623963 2.944433 37 H 4.849200 2.746676 2.735203 4.591260 2.165497 38 H 6.886949 5.078207 4.657122 2.680624 3.413684 39 H 6.200269 5.896348 4.644267 2.681839 3.413640 40 H 3.795010 4.047601 2.696649 4.600750 2.154887 41 H 4.924184 7.187495 6.331779 9.838325 6.966644 42 H 7.672214 10.100655 9.678617 14.002864 10.673023 43 H 6.542573 8.816281 8.707300 13.687588 9.917733 44 H 3.395845 5.166949 5.036532 9.927787 6.160971 45 H 2.576474 3.964298 3.575221 8.175744 4.520937 46 H 2.783403 4.826626 4.219703 8.618185 5.118206 47 H 2.696886 4.495176 4.407387 9.460712 5.596008 48 H 3.447915 5.727265 5.427225 10.283098 6.553961 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091093 9.134961 9.088599 7.971648 6.757522 27 C 8.763921 9.675308 9.429903 8.199972 7.110994 28 C 10.148827 11.061521 10.793040 9.541776 8.476014 29 C 10.909946 11.922148 11.780177 10.583564 9.436597 30 C 10.386779 11.498268 11.518876 10.416776 9.181467 31 C 9.029010 10.163222 10.243832 9.193308 7.927177 32 H 8.031117 8.487752 8.213552 7.434240 6.917131 33 H 9.169504 10.139563 10.203957 9.297383 8.234877 34 H 5.157704 6.050104 5.890985 4.763421 3.571970 35 H 6.827730 8.099731 8.429835 7.566582 6.188404 36 H 2.935676 4.260186 5.288899 5.300282 4.301362 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878218 3.399967 2.143910 1.083325 41 H 8.324075 9.121156 8.744405 7.462644 6.474935 42 H 11.986818 12.988456 12.818095 11.601105 10.475546 43 H 11.112710 12.276458 12.380454 11.324470 10.056446 44 H 7.136857 8.296902 8.606536 7.818937 6.578644 45 H 5.474833 6.574651 6.866465 6.133851 4.940588 46 H 6.476548 7.466536 7.349435 6.189954 4.957947 47 H 6.793758 7.952906 8.113936 7.148417 5.834494 48 H 7.861575 8.967936 8.973132 7.858310 6.573176 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664386 5.663563 6.487664 7.245969 7.247523 33 H 3.225789 3.767609 4.184880 4.171122 3.677134 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778480 4.058264 5.016600 5.076279 4.121934 36 H 7.340363 8.358758 9.645763 10.074055 9.254358 37 H 8.397040 9.209934 10.581204 11.229023 10.582104 38 H 10.114791 10.700721 12.089138 12.920270 12.450156 39 H 8.189578 8.233823 9.522920 10.657249 10.631870 40 H 5.934466 6.171634 7.514744 8.524833 8.361875 41 H 2.151979 1.081699 2.148148 3.409430 3.875838 42 H 3.920689 3.412205 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757230 4.012420 4.953913 5.012870 4.074227 45 H 3.476161 4.509330 5.736473 6.161657 5.453411 46 H 3.342682 3.675239 4.754146 5.459273 5.240833 47 H 4.028020 4.749092 5.660453 5.982209 5.426598 48 H 2.688279 3.216141 3.951087 4.258616 3.868041 31 32 33 34 35 31 C 0.000000 32 H 6.504953 0.000000 33 H 3.165013 4.168516 0.000000 34 H 4.453742 5.050618 5.017858 0.000000 35 H 2.850182 7.157299 4.816598 3.498233 0.000000 36 H 7.893925 8.815803 8.585646 5.269617 5.222390 37 H 9.202093 8.491152 9.344333 5.690149 6.843581 38 H 11.099308 9.249107 10.979492 7.074903 8.968642 39 H 9.484395 7.478184 9.571983 5.041251 8.101869 40 H 7.166064 6.537569 7.647200 2.778618 5.646387 41 H 3.373415 5.332214 4.325210 3.190931 4.540154 42 H 3.394399 8.027508 4.935831 6.955372 6.082863 43 H 2.138464 8.030912 4.164325 6.578305 4.592130 44 H 2.825511 5.171278 2.684535 3.653682 2.571347 45 H 4.122011 4.616356 3.792852 2.565695 3.035770 46 H 4.264876 7.480540 6.331531 2.684516 3.066727 47 H 4.448424 8.647992 6.897013 3.911506 2.516974 48 H 3.084546 7.941138 5.816948 3.775139 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311989 0.000000 38 H 4.717999 2.457873 0.000000 39 H 6.314460 4.963105 4.309581 0.000000 40 H 4.775105 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880240 10.168334 7.394342 5.490128 42 H 11.135595 12.311460 13.991906 11.634016 9.543811 43 H 9.761280 11.224937 13.197002 11.592190 9.279056 44 H 6.057372 7.154941 9.107726 8.327714 6.129792 45 H 4.869479 5.585570 7.397167 6.695979 4.617767 46 H 5.836902 6.910229 8.489995 6.415719 4.083137 47 H 5.385227 6.977112 8.879334 7.568183 5.183729 48 H 6.721926 8.139340 9.955314 8.124078 5.739815 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499358 6.013292 4.549927 0.000000 45 H 4.589549 7.220595 6.101658 1.771258 0.000000 46 H 3.520956 6.412259 6.072799 4.786920 4.433888 47 H 4.921156 6.894699 6.003517 4.925212 4.845115 48 H 3.581043 5.153587 4.561012 4.435416 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271354 0.0712710 0.0647939 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93427 -24.72445 -24.71100 -19.15212 -14.42557 Alpha occ. eigenvalues -- -14.36066 -14.35937 -14.34351 -14.32814 -10.28497 Alpha occ. eigenvalues -- -10.28057 -10.27778 -10.27628 -10.25507 -10.24842 Alpha occ. eigenvalues -- -10.24105 -10.24101 -10.23943 -10.23670 -10.23420 Alpha occ. eigenvalues -- -10.22855 -10.22501 -10.22178 -10.21967 -10.21890 Alpha occ. eigenvalues -- -10.21325 -10.21311 -10.21083 -10.21002 -10.20664 Alpha occ. eigenvalues -- -10.18847 -7.99547 -5.95929 -5.95565 -5.95283 Alpha occ. eigenvalues -- -1.23171 -1.22206 -1.07846 -1.03769 -0.98682 Alpha occ. eigenvalues -- -0.91461 -0.90568 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0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001513 0.000000 -0.000007 41 H 0.005342 0.000000 0.000001 -0.000302 -0.000025 0.000000 42 H 0.004012 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030728 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000484 0.000006 0.001163 0.000031 0.001036 0.000000 45 H 0.000129 -0.000016 -0.000103 0.002611 0.000176 -0.000001 46 H 0.000051 0.000000 0.000000 0.000084 0.005081 0.000000 47 H 0.000072 0.000000 0.000000 -0.000049 -0.003243 0.000000 48 H 0.001687 0.000000 0.000000 -0.000036 -0.003413 0.000000 37 38 39 40 41 42 1 S -0.000048 0.000000 0.000000 0.000049 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000897 -0.001131 4 O 0.000000 0.000000 0.000000 0.000089 0.016713 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 0.000011 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000006 0.000001 0.000000 0.010734 0.000003 0.000000 9 N -0.000001 0.000563 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000028 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000510 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014576 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000429 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000042 0.000000 16 C -0.000004 0.000000 0.000000 -0.000211 -0.000007 0.000000 17 C 0.005217 0.000004 0.000002 0.000355 0.000000 0.000000 18 C -0.011565 -0.000177 -0.000169 -0.012444 0.000000 0.000000 19 C -0.000222 -0.006564 -0.006680 -0.000206 0.000000 0.000000 20 C -0.036562 0.003094 0.003112 -0.038589 0.000000 0.000000 21 C 0.366847 -0.030841 0.000551 0.005119 0.000000 0.000000 22 C -0.034646 0.373557 0.004459 0.000537 0.000000 0.000000 23 C 0.003729 -0.041164 -0.041680 0.003808 0.000000 0.000000 24 C 0.000558 0.004425 0.374574 -0.037256 0.000000 0.000000 25 C 0.005179 0.000586 -0.031150 0.371620 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033173 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.363944 0.006033 28 C 0.000000 0.000000 0.000000 0.000000 -0.038160 -0.033651 29 C 0.000000 0.000000 0.000000 0.000000 0.006065 0.366690 30 C 0.000000 0.000000 0.000000 0.000000 -0.000242 -0.033858 31 C 0.000000 0.000000 0.000000 0.000000 0.005342 0.004012 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001513 -0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002135 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.586905 -0.005197 0.000016 -0.000149 0.000000 0.000000 38 H -0.005197 0.570608 -0.000146 0.000015 0.000000 0.000000 39 H 0.000016 -0.000146 0.570079 -0.005046 0.000000 0.000000 40 H -0.000149 0.000015 -0.005046 0.572455 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.556081 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.569201 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005848 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000066 0.000072 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000686 0.000106 0.002993 -0.000251 2 F 0.000014 0.014921 0.000134 -0.000005 -0.000003 0.000041 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003358 -0.002253 0.011440 0.000159 0.000022 5 N 0.000000 -0.032276 -0.032398 -0.000001 0.000001 0.000000 6 N 0.000000 0.003080 0.004744 0.000000 0.000000 0.000000 7 N 0.000000 0.000125 -0.000212 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002753 0.004441 -0.000338 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000235 0.000052 0.000000 0.000000 0.000000 11 C -0.000003 -0.001047 0.004201 0.000000 0.000000 0.000000 12 C 0.000005 0.357750 0.368264 0.000413 -0.000068 0.000064 13 C -0.000131 -0.029277 -0.032724 -0.006703 0.004335 -0.008251 14 C 0.000000 0.000986 -0.009704 -0.033428 -0.029121 -0.028398 15 C 0.000001 -0.000126 0.000050 0.382578 0.379071 0.378341 16 C 0.000000 0.000320 0.006466 -0.008574 -0.003177 0.005322 17 C 0.000000 0.000001 -0.000115 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000549 0.000029 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006036 -0.008956 0.005238 -0.001740 0.000074 0.008029 27 C 0.000244 -0.000176 -0.000084 0.000470 0.000015 0.000317 28 C 0.003330 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031634 -0.000014 0.000000 -0.000001 0.000000 -0.000018 30 C 0.360979 0.000191 0.000000 0.000004 0.000000 -0.000018 31 C -0.030728 0.000484 0.000129 0.000051 0.000072 0.001687 32 H 0.000000 0.000006 -0.000016 0.000000 0.000000 0.000000 33 H 0.000015 0.001163 -0.000103 0.000000 0.000000 0.000000 34 H 0.000000 0.000031 0.002611 0.000084 -0.000049 -0.000036 35 H 0.000002 0.001036 0.000176 0.005081 -0.003243 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000066 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000072 0.000003 -0.000003 42 H -0.005848 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.567317 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.564980 -0.023250 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023250 0.556388 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.572377 -0.028535 -0.026720 47 H 0.000000 -0.000001 -0.000003 -0.028535 0.585846 -0.027920 48 H -0.000001 -0.000006 -0.000005 -0.026720 -0.027920 0.576442 Mulliken charges: 1 1 S 0.287454 2 F -0.303617 3 F -0.303618 4 O -0.592445 5 N -0.258491 6 N -0.293453 7 N -0.497502 8 N -0.519234 9 N -0.522053 10 C 0.209909 11 C 0.278627 12 C -0.068491 13 C 0.268484 14 C -0.123654 15 C -0.309935 16 C 0.089991 17 C -0.343331 18 C 0.267490 19 C 0.253436 20 C 0.101923 21 C -0.131120 22 C -0.090128 23 C 0.095116 24 C -0.086135 25 C -0.120623 26 C -0.001548 27 C -0.160891 28 C 0.355012 29 C -0.142908 30 C -0.137482 31 C 0.310281 32 H 0.126428 33 H 0.150223 34 H 0.337733 35 H 0.131235 36 H 0.167819 37 H 0.117802 38 H 0.131238 39 H 0.131533 40 H 0.127583 41 H 0.138383 42 H 0.128759 43 H 0.130407 44 H 0.146653 45 H 0.149857 46 H 0.128536 47 H 0.120021 48 H 0.124726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287454 2 F -0.303617 3 F -0.303618 4 O -0.254713 5 N -0.258491 6 N -0.293453 7 N -0.497502 8 N -0.519234 9 N -0.522053 10 C 0.336337 11 C 0.428850 12 C 0.228018 13 C 0.268484 14 C 0.007581 15 C 0.063348 16 C 0.089991 17 C -0.175512 18 C 0.267490 19 C 0.253436 20 C 0.101923 21 C -0.013317 22 C 0.041111 23 C 0.095116 24 C 0.045398 25 C 0.006960 26 C -0.001548 27 C -0.022508 28 C 0.355012 29 C -0.014148 30 C -0.007075 31 C 0.310281 Electronic spatial extent (au): = 100136.1244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5963 Y= 0.6091 Z= -2.9783 Tot= 11.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.2021 YY= -195.1688 ZZ= -228.7067 XY= -86.1252 XZ= -80.8744 YZ= -6.2819 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4904 YY= 12.5237 ZZ= -21.0142 XY= -86.1252 XZ= -80.8744 YZ= -6.2819 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.4664 YYY= -5074.8129 ZZZ= -3841.1649 XYY= -901.1911 XXY= -1660.7288 XXZ= -1197.9569 XZZ= -914.6688 YZZ= -1537.3570 YYZ= -1191.5451 XYZ= -498.3432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4049.9539 YYYY= -93216.4881 ZZZZ= -58165.8175 XXXY= -2071.8706 XXXZ= -2682.8780 YYYX= -10695.9900 YYYZ= -26905.4645 ZZZX= -11522.2139 ZZZY= -23579.2728 XXYY= -15969.8758 XXZZ= -10737.7269 YYZZ= -21513.8326 XXYZ= -8343.8548 YYXZ= -4466.6832 ZZXY= -4871.2429 N-N= 3.103200044796D+03 E-N=-1.040723636107D+04 KE= 1.781555181501D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \15-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=chlorobenzene)\\gaussian input\\0,1\S,-2.97805829 06,7.9751402902,6.7034558413\F,-2.001039453,10.8200847593,2.7853341958 \F,2.3794071792,9.3528994674,-0.0912638117\O,1.1042667685,8.4293976174 ,4.4600743295\N,1.12222985,11.2387349499,5.0822976816\N,2.1517025144,1 0.9632454006,5.9299916435\N,2.6819737702,12.7055544677,4.5737476212\N, -0.4891605696,7.3696763042,6.5033269841\N,3.7579568729,4.1720861169,12 .0127381934\C,3.0554728817,11.8677690189,5.5828532046\C,1.4616605065,1 2.276558314,4.2861987249\C,-0.0978707723,10.4487640276,5.1060872481\C, -0.0437966662,9.1996946338,4.1680155282\C,-1.3462507749,8.3360269427,4 .3762910803\C,-1.3676849074,7.1031833412,3.4486570298\C,-1.4697754655, 7.8869928573,5.8135730405\C,-2.1906156049,7.2673052213,8.067872362\C,- 0.8694210027,7.0176306083,7.7891357541\C,2.9759125334,4.656471442,11.2 993561243\C,0.119487307,6.4184361629,8.7030055073\C,-0.1238531557,6.33 28337778,10.0857989325\C,0.8054979829,5.7546435343,10.9390252099\C,2.0 126688443,5.2516161652,10.4223547852\C,2.2709362333,5.3386396908,9.044 0108489\C,1.3320338145,5.9162134484,8.1989202669\C,0.0745121518,9.6492 570826,2.7082805826\C,1.1885335124,9.2902638433,1.9410112123\C,1.29035 942,9.7166795997,0.6228041459\C,0.3189808688,10.4996768831,0.012654906 8\C,-0.7969417268,10.8656496026,0.7645484176\C,-0.8959636377,10.438881 1847,2.0815976515\H,4.0143230841,11.9294689779,6.0793024477\H,0.799424 7517,12.6819393848,3.5347512244\H,0.9401416872,7.9947033563,5.32050584 95\H,-2.2063318545,8.967448175,4.1410539319\H,-2.741279333,7.060760547 4,8.9734167223\H,-1.0396349826,6.7356905907,10.5044391398\H,0.60793986 89,5.6968896736,12.003615039\H,3.2014263181,4.9517955702,8.6433838857\ H,1.5301698712,5.9752072656,7.1355039776\H,1.9680255528,8.6812646541,2 .3787152826\H,0.4349594288,10.8120630595,-1.0186162553\H,-1.5887004254 ,11.4749652606,0.3438771902\H,-0.9335739289,11.0927876568,4.8301434133 \H,-0.2341025062,10.124425543,6.1379547614\H,-0.4856034183,6.482783759 6,3.6211004157\H,-2.2603264941,6.5016599969,3.6389290546\H,-1.37938160 41,7.409149772,2.4001266767\\Version=ES64L-G09RevD.01\HF=-1795.4404174 \RMSD=6.534e-09\RMSF=8.023e-07\Dipole=-4.1689107,0.2396286,-1.1717381\ Quadrupole=6.3124296,9.3110863,-15.623516,-64.0319709,-60.1281051,-4.6 70418\PG=C01 [X(C22H17F2N5O1S1)]\\@ IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 10 hours 50 minutes 23.8 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 04:51:36 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=14,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=14,98=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-5820.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9780582906,7.9751402902,6.7034558413 F,0,-2.001039453,10.8200847593,2.7853341958 F,0,2.3794071792,9.3528994674,-0.0912638117 O,0,1.1042667685,8.4293976174,4.4600743295 N,0,1.12222985,11.2387349499,5.0822976816 N,0,2.1517025144,10.9632454006,5.9299916435 N,0,2.6819737702,12.7055544677,4.5737476212 N,0,-0.4891605696,7.3696763042,6.5033269841 N,0,3.7579568729,4.1720861169,12.0127381934 C,0,3.0554728817,11.8677690189,5.5828532046 C,0,1.4616605065,12.276558314,4.2861987249 C,0,-0.0978707723,10.4487640276,5.1060872481 C,0,-0.0437966662,9.1996946338,4.1680155282 C,0,-1.3462507749,8.3360269427,4.3762910803 C,0,-1.3676849074,7.1031833412,3.4486570298 C,0,-1.4697754655,7.8869928573,5.8135730405 C,0,-2.1906156049,7.2673052213,8.067872362 C,0,-0.8694210027,7.0176306083,7.7891357541 C,0,2.9759125334,4.656471442,11.2993561243 C,0,0.119487307,6.4184361629,8.7030055073 C,0,-0.1238531557,6.3328337778,10.0857989325 C,0,0.8054979829,5.7546435343,10.9390252099 C,0,2.0126688443,5.2516161652,10.4223547852 C,0,2.2709362333,5.3386396908,9.0440108489 C,0,1.3320338145,5.9162134484,8.1989202669 C,0,0.0745121518,9.6492570826,2.7082805826 C,0,1.1885335124,9.2902638433,1.9410112123 C,0,1.29035942,9.7166795997,0.6228041459 C,0,0.3189808688,10.4996768831,0.0126549068 C,0,-0.7969417268,10.8656496026,0.7645484176 C,0,-0.8959636377,10.4388811847,2.0815976515 H,0,4.0143230841,11.9294689779,6.0793024477 H,0,0.7994247517,12.6819393848,3.5347512244 H,0,0.9401416872,7.9947033563,5.3205058495 H,0,-2.2063318545,8.967448175,4.1410539319 H,0,-2.741279333,7.0607605474,8.9734167223 H,0,-1.0396349826,6.7356905907,10.5044391398 H,0,0.6079398689,5.6968896736,12.003615039 H,0,3.2014263181,4.9517955702,8.6433838857 H,0,1.5301698712,5.9752072656,7.1355039776 H,0,1.9680255528,8.6812646541,2.3787152826 H,0,0.4349594288,10.8120630595,-1.0186162553 H,0,-1.5887004254,11.4749652606,0.3438771902 H,0,-0.9335739289,11.0927876568,4.8301434133 H,0,-0.2341025062,10.124425543,6.1379547614 H,0,-0.4856034183,6.4827837596,3.6211004157 H,0,-2.2603264941,6.5016599969,3.6389290546 H,0,-1.3793816041,7.409149772,2.4001266767 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7534 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7271 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3645 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3521 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.413 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9779 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3617 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3513 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4537 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3249 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3251 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3057 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3863 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1641 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.563 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5766 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0921 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4738 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4322 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4066 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4059 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0845 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.405 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.389 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3995 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3993 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3892 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3889 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.388 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3206 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.7279 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4035 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9569 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6287 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3846 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3517 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6166 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2431 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5631 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.1922 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.617 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9486 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4317 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.2912 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.5487 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3821 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.278 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5501 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6283 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8582 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.198 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1077 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2628 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8784 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5135 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.6998 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8561 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7754 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.47 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7459 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1928 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3491 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2659 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6973 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6315 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.623 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2092 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4422 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.5597 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.9776 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6613 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.559 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7656 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9548 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6246 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4161 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.213 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1063 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6806 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.923 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1943 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8748 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8702 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2522 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8756 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0697 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1873 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7428 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8919 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8713 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2365 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8893 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3567 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7523 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.57 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.826 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9891 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7485 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2624 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.527 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8812 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5918 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0848 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.3771 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5381 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.211 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5178 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2712 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2332 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4694 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2973 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9583 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0543 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0468 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4648 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.355 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3931 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.1283 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -48.3102 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.569 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0342 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.9409 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0849 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.5223 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.8675 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6951 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.7189 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 148.4308 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.6981 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 89.9421 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.9082 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -149.6409 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0264 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5872 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0753 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6281 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0931 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5063 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4368 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8288 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7281 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9934 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.2728 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.2758 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.3191 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.1616 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.8354 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.5697 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.3289 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.6741 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.0792 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.6299 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.7479 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.9769 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.5741 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.0481 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.1809 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.5545 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.9323 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.8387 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.6069 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8538 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.6828 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5642 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.6643 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.0888 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.8351 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.8467 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4445 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3334 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6782 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.387 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.653 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.3354 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3734 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1634 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.587 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1702 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0794 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1881 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5623 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6771 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8977 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.9402 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2804 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.12 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.0078 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.6994 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.1728 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3141 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.7176 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5599 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.4085 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.487 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0367 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3884 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9121 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3453 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8267 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6364 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8449 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8758 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0481 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3924 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4353 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9557 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1439 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2168 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9714 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0054 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.5272 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8057 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2839 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.3028 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6577 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0137 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9468 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.569 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3217 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8424 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0483 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9836 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0284 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.0233 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.9886 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9752 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0047 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0368 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9833 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0029 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9618 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9825 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0585 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8521 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0404 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1881 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9195 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 -2.978058 7.975140 6.703456 2 9 0 -2.001039 10.820085 2.785334 3 9 0 2.379407 9.352899 -0.091264 4 8 0 1.104267 8.429398 4.460074 5 7 0 1.122230 11.238735 5.082298 6 7 0 2.151703 10.963245 5.929992 7 7 0 2.681974 12.705554 4.573748 8 7 0 -0.489161 7.369676 6.503327 9 7 0 3.757957 4.172086 12.012738 10 6 0 3.055473 11.867769 5.582853 11 6 0 1.461661 12.276558 4.286199 12 6 0 -0.097871 10.448764 5.106087 13 6 0 -0.043797 9.199695 4.168016 14 6 0 -1.346251 8.336027 4.376291 15 6 0 -1.367685 7.103183 3.448657 16 6 0 -1.469775 7.886993 5.813573 17 6 0 -2.190616 7.267305 8.067872 18 6 0 -0.869421 7.017631 7.789136 19 6 0 2.975913 4.656471 11.299356 20 6 0 0.119487 6.418436 8.703006 21 6 0 -0.123853 6.332834 10.085799 22 6 0 0.805498 5.754644 10.939025 23 6 0 2.012669 5.251616 10.422355 24 6 0 2.270936 5.338640 9.044011 25 6 0 1.332034 5.916213 8.198920 26 6 0 0.074512 9.649257 2.708281 27 6 0 1.188534 9.290264 1.941011 28 6 0 1.290359 9.716680 0.622804 29 6 0 0.318981 10.499677 0.012655 30 6 0 -0.796942 10.865650 0.764548 31 6 0 -0.895964 10.438881 2.081598 32 1 0 4.014323 11.929469 6.079302 33 1 0 0.799425 12.681939 3.534751 34 1 0 0.940142 7.994703 5.320506 35 1 0 -2.206332 8.967448 4.141054 36 1 0 -2.741279 7.060761 8.973417 37 1 0 -1.039635 6.735691 10.504439 38 1 0 0.607940 5.696890 12.003615 39 1 0 3.201426 4.951796 8.643384 40 1 0 1.530170 5.975207 7.135504 41 1 0 1.968026 8.681265 2.378715 42 1 0 0.434959 10.812063 -1.018616 43 1 0 -1.588700 11.474965 0.343877 44 1 0 -0.933574 11.092788 4.830143 45 1 0 -0.234103 10.124426 6.137955 46 1 0 -0.485603 6.482784 3.621100 47 1 0 -2.260326 6.501660 3.638929 48 1 0 -1.379382 7.409150 2.400127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.939631 0.000000 3 F 8.761785 5.442037 0.000000 4 O 4.680223 4.261815 4.815965 0.000000 5 N 5.485578 3.899503 5.648239 2.877475 0.000000 6 N 5.986774 5.211011 6.237033 3.110975 1.361724 7 N 7.677789 5.355748 5.752754 4.559342 2.200678 8 N 2.569290 5.292879 7.459925 2.799447 4.425553 9 N 9.382196 12.747820 13.238130 9.066946 10.242831 10 C 7.267173 5.872995 6.243175 4.109773 2.093721 11 C 6.637502 4.045269 5.343428 3.867636 1.351319 12 C 4.118966 3.024206 5.860911 2.437275 1.453708 13 C 4.066680 2.892796 4.902739 1.413048 2.520558 14 C 2.865088 3.021661 5.905388 2.453727 3.875249 15 C 3.734612 3.828380 5.624319 2.982005 5.096199 16 C 1.753448 4.249176 7.199457 2.958353 4.299701 17 C 1.727058 6.368940 9.581561 5.022242 5.971671 18 C 2.557709 6.385707 8.837933 4.119609 5.395495 19 C 8.221048 11.629650 12.335253 8.032049 9.241977 20 C 4.002039 7.673981 9.542405 4.797522 6.111489 21 C 4.720583 8.772459 10.906866 6.128021 7.117276 22 C 6.098029 10.000901 11.708626 7.015724 8.029747 23 C 6.793758 10.268485 11.291200 6.817058 8.071845 24 C 6.323075 9.352382 9.978942 5.650343 7.199015 25 C 5.005246 8.028963 9.035206 4.510758 6.171433 26 C 5.299272 2.384259 3.638381 2.370070 3.043043 27 C 6.463042 3.636841 2.356320 2.663432 3.697109 28 C 7.630640 4.089908 1.352129 4.051712 4.715082 29 C 7.874679 3.629450 2.360350 4.968125 5.185817 30 C 6.955784 2.352765 3.620776 4.817347 4.739765 31 C 5.636196 1.364461 4.077835 3.700824 3.703657 32 H 8.057275 6.947341 6.883861 4.831235 3.136134 33 H 6.816453 3.445392 5.169800 4.362713 2.140547 34 H 4.155144 4.802127 5.762242 0.977875 3.257858 35 H 2.854144 2.304861 6.252207 3.369174 4.138116 36 H 2.458633 7.278244 10.660383 6.085364 6.893691 37 H 4.443106 8.785850 11.437157 6.633197 7.372292 38 H 6.792753 10.864189 12.758942 8.038529 8.881508 39 H 7.147724 9.788729 9.815269 5.830255 7.518643 40 H 4.950810 7.407176 8.022230 3.655457 5.664521 41 H 6.608006 4.526960 2.592513 2.267503 3.816462 42 H 8.906583 4.517100 2.601926 6.011748 6.154311 43 H 7.390760 2.561172 4.520884 5.785381 5.464209 44 H 4.172402 2.322734 6.182500 3.373928 2.076346 45 H 3.531078 3.853060 6.799180 2.734892 2.048349 46 H 4.235608 4.669821 5.497954 2.649692 5.228699 47 H 3.475285 4.409608 6.600836 3.963703 5.997073 48 H 4.625446 3.488455 4.910568 3.384198 5.302624 6 7 8 9 10 6 N 0.000000 7 N 2.270733 0.000000 8 N 4.496288 6.500074 0.000000 9 N 9.257413 11.371737 7.656122 0.000000 10 C 1.324941 1.363701 5.800391 10.052882 0.000000 11 C 2.214273 1.325099 5.727028 11.430436 2.094913 12 C 2.450324 3.619948 3.403846 10.097818 3.490624 13 C 3.321880 4.459316 3.000166 10.063292 4.327338 14 C 4.642407 5.946289 2.488517 10.084972 5.770976 15 C 5.783009 7.003722 3.189645 10.402260 6.842543 16 C 4.753103 6.480179 1.305750 8.919606 6.031391 17 C 6.089847 8.094788 2.313705 7.779965 7.406823 18 C 5.305797 7.436639 1.386304 6.881030 6.617879 19 C 8.323749 10.493233 6.509233 1.164103 9.202584 20 C 5.698666 7.946381 2.472629 5.407299 6.931853 21 C 6.624923 8.880706 3.747345 4.842559 7.811539 22 C 7.350661 9.610051 4.894884 3.517721 8.433343 23 C 7.267968 9.498177 5.109218 2.596293 8.263274 24 C 6.430204 8.626914 4.265949 3.519292 7.431328 25 C 5.593963 7.814049 2.881725 4.844821 6.725702 26 C 4.052247 4.429422 4.462801 11.407896 4.697988 27 C 4.431538 4.563538 5.226666 11.586085 4.836529 28 C 5.519246 5.145864 6.576904 12.905896 5.687258 29 C 6.211975 5.590456 7.251125 13.995248 6.355090 30 C 5.948599 5.477052 6.726822 13.859028 6.249912 31 C 4.936939 4.914291 5.397888 12.631676 5.469402 32 H 2.103625 2.155031 6.422840 9.769768 1.081509 33 H 3.243415 2.150363 6.220372 12.371208 3.153942 34 H 3.263678 5.077770 1.957710 8.206001 4.420870 35 H 5.116246 6.168970 3.328947 10.978691 6.178773 36 H 6.959389 8.979558 3.356905 7.734467 8.258667 37 H 6.998745 9.201236 4.088259 5.644814 8.205495 38 H 8.185756 10.422376 5.852778 3.499674 9.235602 39 H 6.678469 8.772260 4.903715 3.502888 7.564314 40 H 5.169148 7.292930 2.534144 5.657004 6.281684 41 H 4.225250 4.639267 4.976992 10.786609 4.647887 42 H 7.159135 6.317350 8.323680 14.998260 7.180599 43 H 6.742191 6.135537 7.483395 14.767569 7.012097 44 H 3.278014 3.967233 4.105923 11.022533 4.132755 45 H 2.537505 4.196722 2.790555 9.267144 3.764132 46 H 5.688664 7.047266 3.015596 9.683321 6.736896 47 H 6.679874 7.986772 3.477824 10.572007 7.799467 48 H 6.128629 7.019340 4.198846 11.369834 7.048189 11 12 13 14 15 11 C 0.000000 12 C 2.538737 0.000000 13 C 3.427457 1.563035 0.000000 14 C 4.839449 2.560217 1.576606 0.000000 15 C 5.955710 3.943655 2.581766 1.543006 0.000000 16 C 5.494950 2.990874 2.542530 1.510851 2.493513 17 C 7.261735 4.824255 4.853024 3.934830 4.694816 18 C 6.735045 4.423428 4.307618 3.689586 4.369822 19 C 10.466282 9.019722 8.978616 8.952600 9.299823 20 C 7.458365 5.406349 5.322424 4.954392 5.503520 21 C 8.454412 6.460579 6.576128 6.172967 6.796485 22 C 9.339487 7.541486 7.644361 7.373130 7.914979 23 C 9.343759 7.728352 7.676792 7.573032 7.967908 24 C 8.451415 6.872544 6.636344 6.622385 6.903706 25 C 7.468613 5.670472 5.377950 5.257490 5.591277 26 C 3.364033 2.533457 1.531969 2.554486 3.018374 27 C 3.806896 3.607584 2.546839 3.642292 3.686539 28 C 4.472447 4.750048 3.823058 4.790259 4.677714 29 C 4.767201 5.110715 4.369048 5.147397 5.117335 30 C 4.415197 4.417177 3.863447 4.443581 4.656859 31 C 3.714258 3.128032 2.571947 3.144896 3.635691 32 H 3.138754 4.477697 5.251002 6.674491 7.692811 33 H 1.080538 2.874249 3.638416 4.919255 5.985507 34 H 4.435770 2.673174 1.936071 2.497125 3.102368 35 H 4.942211 2.751580 2.175138 1.092597 2.158292 36 H 8.175528 5.781212 5.911289 4.970510 5.693113 37 H 8.696218 6.619368 6.871192 6.341079 7.072958 38 H 10.177396 8.405615 8.607614 8.304214 8.892022 39 H 8.698505 7.322192 6.971732 7.095243 7.245028 40 H 6.915942 5.175110 4.656251 4.632550 4.823146 41 H 4.101346 3.851044 2.741860 3.885090 3.842145 42 H 5.598207 6.158562 5.452530 6.197458 6.079625 43 H 5.048678 5.094537 4.710373 5.115865 5.366655 44 H 2.726598 1.090555 2.194064 2.824184 4.244278 45 H 3.307006 1.090186 2.184492 2.745670 4.200623 46 H 6.148334 4.252590 2.806406 2.178425 1.092108 47 H 6.900840 4.733751 3.531618 2.178105 1.093089 48 H 5.943101 4.266585 2.848731 2.182985 1.092322 16 17 18 19 20 16 C 0.000000 17 C 2.446526 0.000000 18 C 2.240327 1.373167 0.000000 19 C 7.764936 6.629627 5.716932 0.000000 20 C 3.609880 2.541761 1.473815 4.243197 0.000000 21 C 4.741185 3.035914 2.509876 3.727125 1.406649 22 C 5.999504 4.416827 3.784481 2.458967 2.431258 23 C 6.349291 5.222470 4.284751 1.432190 2.811008 24 C 5.560823 4.957625 3.775654 2.459457 2.431250 25 C 4.174205 3.775140 2.495485 3.728537 1.405916 26 C 3.890147 6.287267 5.799272 10.351455 6.810063 27 C 4.902297 7.283505 6.603075 10.594592 7.423936 28 C 6.157124 8.575877 7.956496 11.934637 8.805624 29 C 6.608814 9.035089 8.602941 12.984297 9.603047 30 C 5.900657 8.260082 8.009827 12.797285 9.145308 31 C 4.557306 6.897137 6.654446 11.549665 7.812692 32 H 6.818179 8.011956 7.134469 9.012422 7.240514 33 H 5.773544 7.668624 7.277996 11.376921 8.148904 34 H 2.462198 4.228330 3.212993 7.143865 3.820916 35 H 2.123021 4.279093 4.347139 9.832673 5.719991 36 H 3.504853 1.079769 2.215454 6.623963 2.944433 37 H 4.849200 2.746676 2.735203 4.591260 2.165497 38 H 6.886949 5.078207 4.657122 2.680624 3.413684 39 H 6.200269 5.896348 4.644267 2.681839 3.413640 40 H 3.795010 4.047601 2.696649 4.600750 2.154887 41 H 4.924184 7.187495 6.331779 9.838325 6.966644 42 H 7.672214 10.100655 9.678617 14.002864 10.673023 43 H 6.542573 8.816281 8.707300 13.687588 9.917733 44 H 3.395845 5.166949 5.036532 9.927787 6.160971 45 H 2.576474 3.964298 3.575221 8.175744 4.520937 46 H 2.783403 4.826626 4.219703 8.618185 5.118206 47 H 2.696886 4.495176 4.407387 9.460712 5.596008 48 H 3.447915 5.727265 5.427225 10.283098 6.553961 21 22 23 24 25 21 C 0.000000 22 C 1.387801 0.000000 23 C 2.418063 1.406146 0.000000 24 C 2.794416 2.431388 1.405029 0.000000 25 C 2.419399 2.794910 2.418391 1.388995 0.000000 26 C 8.091093 9.134961 9.088599 7.971648 6.757522 27 C 8.763921 9.675308 9.429903 8.199972 7.110994 28 C 10.148827 11.061521 10.793040 9.541776 8.476014 29 C 10.909946 11.922148 11.780177 10.583564 9.436597 30 C 10.386779 11.498268 11.518876 10.416776 9.181467 31 C 9.029010 10.163222 10.243832 9.193308 7.927177 32 H 8.031117 8.487752 8.213552 7.434240 6.917131 33 H 9.169504 10.139563 10.203957 9.297383 8.234877 34 H 5.157704 6.050104 5.890985 4.763421 3.571970 35 H 6.827730 8.099731 8.429835 7.566582 6.188404 36 H 2.935676 4.260186 5.288899 5.300282 4.301362 37 H 1.084532 2.134440 3.394963 3.878722 3.407605 38 H 2.148945 1.084304 2.161462 3.413672 3.879190 39 H 3.878829 3.413943 2.160503 1.084418 2.149948 40 H 3.401166 3.878218 3.399967 2.143910 1.083325 41 H 8.324075 9.121156 8.744405 7.462644 6.474935 42 H 11.986818 12.988456 12.818095 11.601105 10.475546 43 H 11.112710 12.276458 12.380454 11.324470 10.056446 44 H 7.136857 8.296902 8.606536 7.818937 6.578644 45 H 5.474833 6.574651 6.866465 6.133851 4.940588 46 H 6.476548 7.466536 7.349435 6.189954 4.957947 47 H 6.793758 7.952906 8.113936 7.148417 5.834494 48 H 7.861575 8.967936 8.973132 7.858310 6.573176 26 27 28 29 30 26 C 0.000000 27 C 1.399508 0.000000 28 C 2.414962 1.389197 0.000000 29 C 2.837142 2.436670 1.388864 0.000000 30 C 2.452985 2.794283 2.386849 1.394476 0.000000 31 C 1.399307 2.384159 2.725741 2.400065 1.388004 32 H 5.664386 5.663563 6.487664 7.245969 7.247523 33 H 3.225789 3.767609 4.184880 4.171122 3.677134 34 H 3.211010 3.627831 5.015601 5.902035 5.658316 35 H 2.778480 4.058264 5.016600 5.076279 4.121934 36 H 7.340363 8.358758 9.645763 10.074055 9.254358 37 H 8.397040 9.209934 10.581204 11.229023 10.582104 38 H 10.114791 10.700721 12.089138 12.920270 12.450156 39 H 8.189578 8.233823 9.522920 10.657249 10.631870 40 H 5.934466 6.171634 7.514744 8.524833 8.361875 41 H 2.151979 1.081699 2.148148 3.409430 3.875838 42 H 3.920689 3.412205 2.150775 1.083770 2.167978 43 H 3.419048 3.877729 3.385019 2.167981 1.084026 44 H 2.757230 4.012420 4.953913 5.012870 4.074227 45 H 3.476161 4.509330 5.736473 6.161657 5.453411 46 H 3.342682 3.675239 4.754146 5.459273 5.240833 47 H 4.028020 4.749092 5.660453 5.982209 5.426598 48 H 2.688279 3.216141 3.951087 4.258616 3.868041 31 32 33 34 35 31 C 0.000000 32 H 6.504953 0.000000 33 H 3.165013 4.168516 0.000000 34 H 4.453742 5.050618 5.017858 0.000000 35 H 2.850182 7.157299 4.816598 3.498233 0.000000 36 H 7.893925 8.815803 8.585646 5.269617 5.222390 37 H 9.202093 8.491152 9.344333 5.690149 6.843581 38 H 11.099308 9.249107 10.979492 7.074903 8.968642 39 H 9.484395 7.478184 9.571983 5.041251 8.101869 40 H 7.166064 6.537569 7.647200 2.778618 5.646387 41 H 3.373415 5.332214 4.325210 3.190931 4.540154 42 H 3.394399 8.027508 4.935831 6.955372 6.082863 43 H 2.138464 8.030912 4.164325 6.578305 4.592130 44 H 2.825511 5.171278 2.684535 3.653682 2.571347 45 H 4.122011 4.616356 3.792852 2.565695 3.035770 46 H 4.264876 7.480540 6.331531 2.684516 3.066727 47 H 4.448424 8.647992 6.897013 3.911506 2.516974 48 H 3.084546 7.941138 5.816948 3.775139 2.478501 36 37 38 39 40 36 H 0.000000 37 H 2.311989 0.000000 38 H 4.717999 2.457873 0.000000 39 H 6.314460 4.963105 4.309581 0.000000 40 H 4.775105 4.304876 4.962507 2.472685 0.000000 41 H 8.263999 8.880240 10.168334 7.394342 5.490128 42 H 11.135595 12.311460 13.991906 11.634016 9.543811 43 H 9.761280 11.224937 13.197002 11.592190 9.279056 44 H 6.057372 7.154941 9.107726 8.327714 6.129792 45 H 4.869479 5.585570 7.397167 6.695979 4.617767 46 H 5.836902 6.910229 8.489995 6.415719 4.083137 47 H 5.385227 6.977112 8.879334 7.568183 5.183729 48 H 6.721926 8.139340 9.955314 8.124078 5.739815 41 42 43 44 45 41 H 0.000000 42 H 4.293304 0.000000 43 H 4.959398 2.528048 0.000000 44 H 4.499358 6.013292 4.549927 0.000000 45 H 4.589549 7.220595 6.101658 1.771258 0.000000 46 H 3.520956 6.412259 6.072799 4.786920 4.433888 47 H 4.921156 6.894699 6.003517 4.925212 4.845115 48 H 3.581043 5.153587 4.561012 4.435416 4.759805 46 47 48 46 H 0.000000 47 H 1.774913 0.000000 48 H 1.774196 1.770376 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): 0.2271354 0.0712710 0.0647939 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 3103.2000447958 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 : ChloroBenzene, Eps= 5.696800 Eps(inf)= 2.322881 ------------------------------------------------------------------------------ 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-5820.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= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3684. Iteration 1 A*A^-1 deviation from orthogonality is 1.60D-15 for 2729 2664. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3063 2492. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -1795.44041736 A.U. after 2 cycles NFock= 2 Conv=0.96D-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 0.13135830D+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= 5.6968, EpsInf= 2.3229) 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= 5.6968, EpsInf= 2.3229) 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= 4.15D+02 1.14D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.07D+01 1.20D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.06D+00 1.03D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.90D-03 7.72D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.34D-05 2.15D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.65D-08 7.59D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.44D-11 2.17D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.36D-14 8.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 883 with 147 vectors. Isotropic polarizability for W= 0.000000 353.77 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 -- -88.93427 -24.72445 -24.71100 -19.15212 -14.42557 Alpha occ. eigenvalues -- -14.36066 -14.35937 -14.34351 -14.32814 -10.28497 Alpha occ. eigenvalues -- -10.28057 -10.27778 -10.27628 -10.25507 -10.24843 Alpha occ. eigenvalues -- -10.24105 -10.24101 -10.23943 -10.23670 -10.23420 Alpha occ. eigenvalues -- -10.22855 -10.22501 -10.22178 -10.21967 -10.21890 Alpha occ. eigenvalues -- -10.21325 -10.21312 -10.21083 -10.21002 -10.20664 Alpha occ. eigenvalues -- -10.18847 -7.99547 -5.95929 -5.95565 -5.95283 Alpha occ. eigenvalues -- -1.23171 -1.22206 -1.07846 -1.03769 -0.98682 Alpha occ. eigenvalues -- -0.91461 -0.90568 -0.88205 -0.88046 -0.84585 Alpha occ. eigenvalues -- -0.82848 -0.81832 -0.80325 -0.78038 -0.77022 Alpha occ. eigenvalues -- -0.75977 -0.74345 -0.73586 -0.67766 -0.66494 Alpha occ. eigenvalues -- -0.64994 -0.63582 -0.63143 -0.62586 -0.60858 Alpha occ. eigenvalues -- -0.59757 -0.59496 -0.56559 -0.56368 -0.54683 Alpha occ. eigenvalues -- -0.53965 -0.53667 -0.52540 -0.51744 -0.50118 Alpha occ. eigenvalues -- -0.49142 -0.48329 -0.47995 -0.47412 -0.46542 Alpha occ. eigenvalues -- -0.46420 -0.46222 -0.45329 -0.44614 -0.44285 Alpha occ. eigenvalues -- -0.44077 -0.43723 -0.43253 -0.42908 -0.42656 Alpha occ. eigenvalues -- -0.41921 -0.41203 -0.40565 -0.40404 -0.38819 Alpha occ. eigenvalues -- -0.38597 -0.38244 -0.38080 -0.37456 -0.37065 Alpha occ. eigenvalues -- -0.36639 -0.35940 -0.35469 -0.35211 -0.34463 Alpha occ. eigenvalues -- -0.33753 -0.33214 -0.30621 -0.30210 -0.29182 Alpha occ. eigenvalues -- -0.29004 -0.28717 -0.28103 -0.27514 -0.26935 Alpha occ. eigenvalues -- -0.26154 -0.24706 -0.23709 Alpha virt. eigenvalues -- -0.06956 -0.04037 -0.02637 -0.02078 -0.00671 Alpha virt. eigenvalues -- 0.00201 0.00512 0.02711 0.02843 0.05044 Alpha virt. eigenvalues -- 0.07234 0.07928 0.09181 0.09659 0.09921 Alpha virt. eigenvalues -- 0.11139 0.11691 0.12403 0.12665 0.13282 Alpha virt. eigenvalues -- 0.14198 0.14258 0.14685 0.14998 0.15900 Alpha virt. eigenvalues -- 0.16089 0.16422 0.16931 0.17027 0.17198 Alpha virt. eigenvalues -- 0.17565 0.18544 0.18904 0.19674 0.20342 Alpha virt. eigenvalues -- 0.21598 0.22032 0.22235 0.22670 0.23738 Alpha virt. eigenvalues -- 0.24344 0.25058 0.25599 0.26173 0.26843 Alpha virt. eigenvalues -- 0.27911 0.29176 0.29401 0.30441 0.30899 Alpha virt. eigenvalues -- 0.31852 0.32300 0.33056 0.33898 0.35330 Alpha virt. eigenvalues -- 0.35970 0.37486 0.38053 0.38965 0.39511 Alpha virt. eigenvalues -- 0.42011 0.42290 0.43440 0.45643 0.46766 Alpha virt. eigenvalues -- 0.47729 0.48252 0.48902 0.49601 0.50184 Alpha virt. eigenvalues -- 0.50648 0.51548 0.51934 0.52110 0.52766 Alpha virt. eigenvalues -- 0.53515 0.53662 0.53928 0.54746 0.54980 Alpha virt. eigenvalues -- 0.55400 0.55994 0.56294 0.56987 0.57338 Alpha virt. eigenvalues -- 0.57557 0.57702 0.57971 0.58548 0.58838 Alpha virt. eigenvalues -- 0.59024 0.59494 0.59741 0.60714 0.61144 Alpha virt. eigenvalues -- 0.62106 0.62315 0.63393 0.64115 0.64364 Alpha virt. eigenvalues -- 0.64694 0.65138 0.65210 0.66220 0.66885 Alpha virt. eigenvalues -- 0.68619 0.69069 0.69486 0.70118 0.71252 Alpha virt. eigenvalues -- 0.71522 0.72445 0.72938 0.74092 0.75466 Alpha virt. eigenvalues -- 0.75850 0.76214 0.77109 0.77136 0.77480 Alpha virt. eigenvalues -- 0.78171 0.78342 0.78714 0.79139 0.80258 Alpha virt. eigenvalues -- 0.80550 0.80923 0.81126 0.81508 0.82659 Alpha virt. eigenvalues -- 0.82844 0.82917 0.83761 0.84249 0.85025 Alpha virt. eigenvalues -- 0.85274 0.85970 0.86412 0.86911 0.87227 Alpha virt. eigenvalues -- 0.87634 0.88040 0.88777 0.89271 0.90492 Alpha virt. eigenvalues -- 0.91167 0.91185 0.92519 0.93075 0.93256 Alpha virt. eigenvalues -- 0.94286 0.95120 0.95450 0.96755 0.97186 Alpha virt. eigenvalues -- 0.98920 0.99131 1.00221 1.00768 1.01265 Alpha virt. eigenvalues -- 1.01656 1.03590 1.05434 1.07866 1.08816 Alpha virt. eigenvalues -- 1.09121 1.09681 1.10226 1.10722 1.11900 Alpha virt. eigenvalues -- 1.12782 1.13718 1.15443 1.16038 1.16647 Alpha virt. eigenvalues -- 1.18247 1.19032 1.19519 1.19901 1.21260 Alpha virt. eigenvalues -- 1.21865 1.22527 1.23798 1.25907 1.26674 Alpha virt. eigenvalues -- 1.27098 1.27394 1.28171 1.29865 1.30896 Alpha virt. eigenvalues -- 1.32328 1.33137 1.33691 1.34503 1.35073 Alpha virt. eigenvalues -- 1.35760 1.36351 1.36775 1.37312 1.37589 Alpha virt. eigenvalues -- 1.37752 1.38703 1.39575 1.39735 1.41461 Alpha virt. eigenvalues -- 1.42354 1.42651 1.43268 1.44717 1.45833 Alpha virt. eigenvalues -- 1.46317 1.47460 1.48266 1.49619 1.49928 Alpha virt. eigenvalues -- 1.50210 1.51318 1.52295 1.52745 1.53550 Alpha virt. eigenvalues -- 1.54650 1.56207 1.58348 1.59465 1.61906 Alpha virt. eigenvalues -- 1.62836 1.65294 1.65556 1.67431 1.68647 Alpha virt. eigenvalues -- 1.69355 1.72123 1.73996 1.74175 1.75013 Alpha virt. eigenvalues -- 1.75746 1.76473 1.76794 1.78015 1.78710 Alpha virt. eigenvalues -- 1.79550 1.79730 1.80957 1.81344 1.81982 Alpha virt. eigenvalues -- 1.82305 1.83366 1.83564 1.84889 1.85591 Alpha virt. eigenvalues -- 1.85970 1.87131 1.87694 1.88654 1.89596 Alpha virt. eigenvalues -- 1.90686 1.91098 1.91997 1.92429 1.92524 Alpha virt. eigenvalues -- 1.92984 1.93205 1.93555 1.94151 1.95435 Alpha virt. eigenvalues -- 1.95620 1.95939 1.96361 1.97085 1.97480 Alpha virt. eigenvalues -- 1.99229 1.99897 2.01677 2.01780 2.03982 Alpha virt. eigenvalues -- 2.04266 2.05319 2.05762 2.05970 2.06939 Alpha virt. eigenvalues -- 2.08297 2.08627 2.09574 2.10323 2.10422 Alpha virt. eigenvalues -- 2.10777 2.12575 2.13439 2.13974 2.15309 Alpha virt. eigenvalues -- 2.15665 2.17210 2.19951 2.21168 2.21716 Alpha virt. eigenvalues -- 2.22294 2.23297 2.23442 2.25258 2.25599 Alpha virt. eigenvalues -- 2.26495 2.27310 2.28017 2.28461 2.28946 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3.04425 Alpha virt. eigenvalues -- 3.04484 3.05194 3.06469 3.07380 3.11243 Alpha virt. eigenvalues -- 3.12850 3.16312 3.16929 3.18352 3.20248 Alpha virt. eigenvalues -- 3.21871 3.24297 3.25230 3.28357 3.32203 Alpha virt. eigenvalues -- 3.34947 3.35158 3.37428 3.38520 3.44618 Alpha virt. eigenvalues -- 3.45838 3.46632 3.47319 3.48516 3.50112 Alpha virt. eigenvalues -- 3.51090 3.55866 3.57587 3.75599 3.77648 Alpha virt. eigenvalues -- 3.81946 3.93734 4.01408 4.03908 4.04049 Alpha virt. eigenvalues -- 4.07706 4.09412 4.10847 4.13070 4.13753 Alpha virt. eigenvalues -- 4.16751 4.19856 4.22408 4.24399 4.29195 Alpha virt. eigenvalues -- 4.31772 4.36330 4.38130 4.41058 4.42216 Alpha virt. eigenvalues -- 4.43085 4.45300 4.50523 4.61603 4.62494 Alpha virt. eigenvalues -- 4.65893 4.73408 4.83340 4.88997 5.25401 Alpha virt. eigenvalues -- 5.70953 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.339861 -0.000062 0.000000 -0.000414 -0.000007 -0.000002 2 F -0.000062 9.102884 0.000000 0.000017 -0.000059 -0.000001 3 F 0.000000 0.000000 9.092325 0.000000 0.000000 0.000000 4 O -0.000414 0.000017 0.000000 8.232743 -0.002365 0.003370 5 N -0.000007 -0.000059 0.000000 -0.002365 6.672344 0.286963 6 N -0.000002 -0.000001 0.000000 0.003370 0.286963 6.793913 7 N 0.000000 0.000000 0.000000 -0.000028 -0.075352 -0.065296 8 N -0.080853 0.000000 0.000000 -0.017033 -0.000006 -0.000029 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109403 0.464229 11 C 0.000000 -0.000043 0.000000 0.000383 0.383414 -0.102420 12 C 0.001315 -0.006541 0.000000 -0.056628 0.254665 -0.049419 13 C 0.001216 0.001439 -0.000028 0.227326 -0.048186 -0.002076 14 C -0.054592 -0.007191 0.000000 -0.042178 0.003385 0.000016 15 C 0.000601 -0.000121 0.000000 -0.005643 -0.000078 0.000000 16 C 0.300091 0.000255 0.000000 -0.009633 0.000104 -0.000036 17 C 0.305091 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074919 0.000000 0.000000 0.000416 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004093 0.000000 0.000000 0.000084 0.000000 -0.000002 21 C 0.000280 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000042 0.000000 0.000000 -0.000106 0.000000 0.000002 26 C -0.000198 -0.059952 0.003464 -0.046391 -0.003158 -0.000107 27 C 0.000003 0.002818 -0.038530 -0.007540 0.000933 0.000038 28 C 0.000000 -0.000048 0.288589 0.000751 -0.000016 0.000002 29 C 0.000000 0.002822 -0.043507 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042702 0.003241 -0.000061 -0.000007 0.000001 31 C -0.000026 0.278716 0.000109 0.002924 -0.001122 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005585 -0.049397 33 H 0.000000 0.000056 0.000000 0.000013 -0.043943 0.003744 34 H 0.001162 0.000001 0.000000 0.279174 -0.000520 0.002149 35 H -0.002055 0.016261 0.000000 0.003509 0.000018 -0.000002 36 H -0.030406 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000048 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 0.000049 0.000000 0.000000 0.000089 0.000000 -0.000003 41 H 0.000000 -0.000016 -0.000897 0.016713 -0.000032 0.000011 42 H 0.000000 -0.000019 -0.001131 0.000000 0.000000 0.000000 43 H 0.000000 0.000014 -0.000018 0.000000 0.000000 0.000000 44 H 0.000147 0.014921 0.000000 0.003358 -0.032276 0.003080 45 H -0.000686 0.000134 0.000000 -0.002253 -0.032398 0.004744 46 H 0.000106 -0.000005 0.000000 0.011440 -0.000001 0.000000 47 H 0.002993 -0.000003 0.000000 0.000159 0.000001 0.000000 48 H -0.000251 0.000041 0.000000 0.000022 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080853 0.000000 0.000000 0.000000 0.001315 2 F 0.000000 0.000000 0.000000 0.000000 -0.000043 -0.006541 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000028 -0.017033 0.000000 0.000266 0.000383 -0.056628 5 N -0.075352 -0.000006 0.000000 -0.109403 0.383414 0.254665 6 N -0.065296 -0.000029 0.000000 0.464229 -0.102420 -0.049419 7 N 6.749444 0.000000 0.000000 0.451032 0.506483 0.005684 8 N 0.000000 6.965891 0.000000 0.000000 -0.000002 -0.005128 9 N 0.000000 0.000000 6.727362 0.000000 0.000000 0.000000 10 C 0.451032 0.000000 0.000000 4.687683 -0.115294 0.007930 11 C 0.506483 -0.000002 0.000000 -0.115294 4.689748 -0.036580 12 C 0.005684 -0.005128 0.000000 0.007930 -0.036580 5.029200 13 C 0.000000 -0.003079 0.000000 0.000283 -0.003743 0.329035 14 C 0.000000 -0.056927 0.000000 0.000005 0.000091 -0.061735 15 C 0.000000 -0.005352 0.000000 0.000000 0.000000 0.004748 16 C 0.000000 0.401470 0.000000 0.000001 -0.000008 -0.007652 17 C 0.000000 -0.098339 0.000000 0.000000 0.000000 -0.000064 18 C 0.000000 0.400418 0.000000 0.000000 0.000000 -0.000022 19 C 0.000000 0.000000 0.895894 0.000000 0.000000 0.000000 20 C 0.000000 -0.061023 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004747 -0.000094 0.000000 0.000000 0.000000 22 C 0.000000 -0.000116 -0.000109 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.101942 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000089 0.000000 0.000000 0.000000 25 C 0.000000 -0.007588 -0.000093 0.000000 0.000000 -0.000003 26 C -0.000237 0.000034 0.000000 -0.000025 0.004166 -0.064414 27 C -0.000160 -0.000004 0.000000 0.000073 0.001808 0.000759 28 C -0.000014 0.000000 0.000000 0.000002 -0.000006 -0.000019 29 C 0.000000 0.000000 0.000000 0.000000 -0.000058 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000327 -0.000109 31 C 0.000037 0.000005 0.000000 0.000001 0.000069 -0.001278 32 H -0.042898 0.000000 0.000000 0.398109 0.006075 -0.000149 33 H -0.031115 0.000000 0.000000 0.005339 0.384461 0.001944 34 H 0.000003 0.054969 0.000000 0.000016 0.000037 -0.002146 35 H 0.000000 0.004196 0.000000 0.000000 -0.000002 -0.001869 36 H 0.000000 0.004469 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000006 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000563 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010734 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000003 0.000000 0.000028 -0.000030 0.000510 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000125 0.000173 0.000000 -0.000235 -0.001046 0.357750 45 H -0.000212 0.002753 0.000000 0.000052 0.004201 0.368264 46 H 0.000000 0.004441 0.000000 0.000000 0.000000 0.000413 47 H 0.000000 -0.000338 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000064 13 14 15 16 17 18 1 S 0.001216 -0.054592 0.000601 0.300091 0.305091 -0.074919 2 F 0.001439 -0.007191 -0.000121 0.000255 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.227326 -0.042178 -0.005643 -0.009633 -0.000037 0.000416 5 N -0.048186 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0.000000 0.000000 0.000374 0.000000 -0.000182 26 C 0.401036 0.000000 0.000382 0.005958 -0.009698 0.000000 27 C -0.027602 0.000001 -0.000319 0.000149 -0.000293 0.000000 28 C -0.045365 0.000000 -0.000036 -0.000006 0.000011 0.000000 29 C -0.021641 0.000000 0.000056 0.000000 -0.000017 0.000000 30 C 0.501808 0.000000 0.000871 0.000003 0.000242 0.000000 31 C 4.680183 0.000000 0.002049 -0.000119 0.002222 0.000000 32 H 0.000000 0.556396 -0.000145 0.000000 0.000000 0.000000 33 H 0.002049 -0.000145 0.525527 -0.000002 -0.000001 0.000000 34 H -0.000119 0.000000 -0.000002 0.360515 0.000003 -0.000003 35 H 0.002222 0.000000 -0.000001 0.000003 0.594724 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.503623 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002135 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 0.001513 0.000000 -0.000007 41 H 0.005342 0.000000 0.000001 -0.000302 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0.000000 0.000000 0.000000 0.000000 0.000028 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 0.000510 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014576 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000429 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000042 0.000000 16 C -0.000004 0.000000 0.000000 -0.000211 -0.000007 0.000000 17 C 0.005217 0.000004 0.000002 0.000355 0.000000 0.000000 18 C -0.011565 -0.000177 -0.000169 -0.012444 0.000000 0.000000 19 C -0.000222 -0.006564 -0.006680 -0.000206 0.000000 0.000000 20 C -0.036562 0.003094 0.003112 -0.038589 0.000000 0.000000 21 C 0.366847 -0.030841 0.000551 0.005119 0.000000 0.000000 22 C -0.034646 0.373557 0.004459 0.000537 0.000000 0.000000 23 C 0.003729 -0.041164 -0.041680 0.003808 0.000000 0.000000 24 C 0.000558 0.004425 0.374574 -0.037256 0.000000 0.000000 25 C 0.005179 0.000586 -0.031150 0.371620 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033173 -0.000059 27 C 0.000000 0.000000 0.000000 0.000000 0.363944 0.006033 28 C 0.000000 0.000000 0.000000 0.000000 -0.038160 -0.033651 29 C 0.000000 0.000000 0.000000 0.000000 0.006065 0.366690 30 C 0.000000 0.000000 0.000000 0.000000 -0.000242 -0.033858 31 C 0.000000 0.000000 0.000000 0.000000 0.005342 0.004012 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001513 -0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002135 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.586905 -0.005197 0.000016 -0.000149 0.000000 0.000000 38 H -0.005197 0.570608 -0.000146 0.000015 0.000000 0.000000 39 H 0.000016 -0.000146 0.570079 -0.005046 0.000000 0.000000 40 H -0.000149 0.000015 -0.005046 0.572455 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.556081 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.569201 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005848 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000066 0.000072 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000147 -0.000686 0.000106 0.002993 -0.000251 2 F 0.000014 0.014921 0.000134 -0.000005 -0.000003 0.000041 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003358 -0.002253 0.011440 0.000159 0.000022 5 N 0.000000 -0.032276 -0.032398 -0.000001 0.000001 0.000000 6 N 0.000000 0.003080 0.004744 0.000000 0.000000 0.000000 7 N 0.000000 0.000125 -0.000212 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002753 0.004441 -0.000338 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000235 0.000052 0.000000 0.000000 0.000000 11 C -0.000003 -0.001046 0.004201 0.000000 0.000000 0.000000 12 C 0.000005 0.357750 0.368264 0.000413 -0.000068 0.000064 13 C -0.000131 -0.029277 -0.032724 -0.006703 0.004335 -0.008251 14 C 0.000000 0.000986 -0.009704 -0.033428 -0.029121 -0.028398 15 C 0.000001 -0.000126 0.000050 0.382578 0.379071 0.378341 16 C 0.000000 0.000320 0.006466 -0.008574 -0.003177 0.005322 17 C 0.000000 0.000001 -0.000115 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000549 0.000029 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006036 -0.008956 0.005238 -0.001740 0.000074 0.008029 27 C 0.000244 -0.000176 -0.000084 0.000470 0.000015 0.000317 28 C 0.003330 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031634 -0.000014 0.000000 -0.000001 0.000000 -0.000018 30 C 0.360979 0.000191 0.000000 0.000004 0.000000 -0.000018 31 C -0.030728 0.000484 0.000129 0.000051 0.000072 0.001687 32 H 0.000000 0.000006 -0.000016 0.000000 0.000000 0.000000 33 H 0.000015 0.001163 -0.000103 0.000000 0.000000 0.000000 34 H 0.000000 0.000031 0.002611 0.000084 -0.000049 -0.000036 35 H 0.000002 0.001036 0.000176 0.005081 -0.003243 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000066 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000072 0.000003 -0.000003 42 H -0.005848 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.567317 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.564980 -0.023250 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023250 0.556388 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.572377 -0.028535 -0.026720 47 H 0.000000 -0.000001 -0.000003 -0.028535 0.585846 -0.027920 48 H -0.000001 -0.000006 -0.000005 -0.026720 -0.027920 0.576443 Mulliken charges: 1 1 S 0.287454 2 F -0.303617 3 F -0.303618 4 O -0.592446 5 N -0.258493 6 N -0.293454 7 N -0.497501 8 N -0.519237 9 N -0.522051 10 C 0.209909 11 C 0.278628 12 C -0.068491 13 C 0.268484 14 C -0.123654 15 C -0.309935 16 C 0.089994 17 C -0.343332 18 C 0.267491 19 C 0.253434 20 C 0.101923 21 C -0.131120 22 C -0.090128 23 C 0.095116 24 C -0.086134 25 C -0.120623 26 C -0.001548 27 C -0.160891 28 C 0.355012 29 C -0.142908 30 C -0.137482 31 C 0.310281 32 H 0.126428 33 H 0.150223 34 H 0.337733 35 H 0.131235 36 H 0.167819 37 H 0.117802 38 H 0.131238 39 H 0.131533 40 H 0.127583 41 H 0.138383 42 H 0.128759 43 H 0.130407 44 H 0.146653 45 H 0.149857 46 H 0.128536 47 H 0.120021 48 H 0.124726 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287454 2 F -0.303617 3 F -0.303618 4 O -0.254713 5 N -0.258493 6 N -0.293454 7 N -0.497501 8 N -0.519237 9 N -0.522051 10 C 0.336337 11 C 0.428851 12 C 0.228018 13 C 0.268484 14 C 0.007581 15 C 0.063348 16 C 0.089994 17 C -0.175513 18 C 0.267491 19 C 0.253434 20 C 0.101923 21 C -0.013317 22 C 0.041111 23 C 0.095116 24 C 0.045399 25 C 0.006960 26 C -0.001548 27 C -0.022508 28 C 0.355012 29 C -0.014148 30 C -0.007075 31 C 0.310281 APT charges: 1 1 S -0.185789 2 F -0.622731 3 F -0.639993 4 O -0.885087 5 N -0.322902 6 N -0.297421 7 N -0.614646 8 N -0.717922 9 N -0.574437 10 C 0.284486 11 C 0.383615 12 C 0.305092 13 C 0.645364 14 C 0.006635 15 C 0.009820 16 C 0.477523 17 C -0.048368 18 C 0.144812 19 C 0.464942 20 C 0.336197 21 C -0.192216 22 C 0.076812 23 C -0.134438 24 C 0.098367 25 C -0.203535 26 C -0.033953 27 C -0.141046 28 C 0.661700 29 C -0.089629 30 C -0.039235 31 C 0.501220 32 H 0.060806 33 H 0.097593 34 H 0.521522 35 H 0.015982 36 H 0.118992 37 H 0.052097 38 H 0.053793 39 H 0.054274 40 H 0.081396 41 H 0.131035 42 H 0.073772 43 H 0.072379 44 H 0.024622 45 H 0.000739 46 H 0.019568 47 H -0.015301 48 H -0.016506 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.185789 2 F -0.622731 3 F -0.639993 4 O -0.363565 5 N -0.322902 6 N -0.297421 7 N -0.614646 8 N -0.717922 9 N -0.574437 10 C 0.345292 11 C 0.481208 12 C 0.330453 13 C 0.645364 14 C 0.022617 15 C -0.002419 16 C 0.477523 17 C 0.070623 18 C 0.144812 19 C 0.464942 20 C 0.336197 21 C -0.140119 22 C 0.130605 23 C -0.134438 24 C 0.152642 25 C -0.122140 26 C -0.033953 27 C -0.010011 28 C 0.661700 29 C -0.015857 30 C 0.033144 31 C 0.501220 Electronic spatial extent (au): = 100136.1241 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.5963 Y= 0.6091 Z= -2.9783 Tot= 11.0237 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.2020 YY= -195.1685 ZZ= -228.7068 XY= -86.1252 XZ= -80.8742 YZ= -6.2820 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4904 YY= 12.5239 ZZ= -21.0143 XY= -86.1252 XZ= -80.8742 YZ= -6.2820 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -283.4661 YYY= -5074.8074 ZZZ= -3841.1643 XYY= -901.1904 XXY= -1660.7279 XXZ= -1197.9560 XZZ= -914.6671 YZZ= -1537.3583 YYZ= -1191.5451 XYZ= -498.3427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4049.9522 YYYY= -93216.4041 ZZZZ= -58165.7951 XXXY= -2071.8684 XXXZ= -2682.8745 YYYX= -10695.9765 YYYZ= -26905.4525 ZZZX= -11522.1913 ZZZY= -23579.2826 XXYY= -15969.8670 XXZZ= -10737.7172 YYZZ= -21513.8420 XXYZ= -8343.8491 YYXZ= -4466.6789 ZZXY= -4871.2367 N-N= 3.103200044796D+03 E-N=-1.040723637731D+04 KE= 1.781555182991D+03 Exact polarizability: 390.891 -69.305 249.197 44.709 -95.305 421.221 Approx polarizability: 527.632-105.423 309.919 35.919-102.747 499.703 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 --- -3.2345 -0.0013 0.0003 0.0008 2.5266 4.3826 Low frequencies --- 13.9004 22.8730 24.2203 Diagonal vibrational polarizability: 77.4369182 86.4623151 98.6179310 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 -- 13.7336 22.7697 24.1747 Red. masses -- 8.9502 4.1640 6.2069 Frc consts -- 0.0010 0.0013 0.0021 IR Inten -- 0.2639 0.0805 0.3098 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.03 0.01 -0.02 0.07 0.04 2 9 0.00 -0.07 -0.05 -0.03 -0.04 -0.04 -0.03 -0.03 -0.11 3 9 0.06 -0.05 0.04 0.04 0.03 0.03 0.06 -0.10 0.06 4 8 0.04 0.06 0.06 -0.01 0.02 0.01 -0.04 0.06 0.05 5 7 -0.06 0.12 -0.07 -0.04 -0.01 0.03 -0.04 0.02 0.04 6 7 -0.02 0.19 -0.10 -0.08 0.00 0.08 -0.15 0.05 0.18 7 7 -0.18 0.21 -0.13 0.00 -0.03 0.07 0.08 -0.09 0.10 8 7 0.03 0.00 0.04 0.00 -0.02 -0.02 -0.03 0.04 0.00 9 7 -0.08 -0.28 -0.03 0.02 -0.02 -0.04 0.09 -0.02 -0.14 10 6 -0.09 0.25 -0.14 -0.06 -0.01 0.11 -0.07 -0.02 0.21 11 6 -0.16 0.13 -0.08 0.01 -0.03 0.02 0.09 -0.06 -0.01 12 6 -0.02 0.05 -0.01 -0.04 0.00 -0.02 -0.07 0.07 -0.04 13 6 0.02 0.02 0.02 -0.02 0.00 -0.01 -0.04 0.04 0.00 14 6 0.04 0.00 0.03 -0.01 -0.02 -0.02 -0.04 0.04 0.01 15 6 0.08 -0.03 0.07 0.02 -0.02 -0.01 -0.04 0.03 0.03 16 6 0.04 0.03 0.04 -0.01 -0.01 -0.01 -0.03 0.05 0.02 17 6 0.05 0.10 0.06 0.02 0.05 0.01 0.00 0.06 0.03 18 6 0.03 0.03 0.05 0.01 0.02 -0.01 -0.01 0.04 0.01 19 6 -0.06 -0.22 -0.02 0.01 -0.01 -0.03 0.07 -0.01 -0.11 20 6 0.01 -0.02 0.03 0.01 0.02 -0.01 0.00 0.02 -0.02 21 6 0.01 -0.05 0.03 0.11 0.22 0.02 -0.02 -0.11 -0.03 22 6 -0.01 -0.11 0.01 0.12 0.21 0.01 0.00 -0.12 -0.06 23 6 -0.03 -0.15 0.00 0.01 0.00 -0.03 0.05 0.00 -0.08 24 6 -0.03 -0.12 0.00 -0.09 -0.19 -0.06 0.07 0.13 -0.07 25 6 -0.01 -0.05 0.02 -0.09 -0.18 -0.05 0.04 0.14 -0.04 26 6 0.03 -0.02 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.01 -0.03 0.03 28 6 0.04 -0.06 0.02 0.02 0.01 0.01 0.04 -0.08 0.02 29 6 0.03 -0.10 -0.02 0.02 -0.01 -0.01 0.05 -0.12 -0.04 30 6 0.01 -0.11 -0.04 0.00 -0.03 -0.02 0.02 -0.10 -0.08 31 6 0.01 -0.06 -0.03 -0.01 -0.03 -0.03 0.00 -0.05 -0.06 32 1 -0.07 0.31 -0.17 -0.08 -0.01 0.16 -0.13 -0.02 0.31 33 1 -0.21 0.09 -0.06 0.05 -0.04 -0.02 0.20 -0.09 -0.12 34 1 0.03 0.05 0.05 -0.01 0.01 0.00 -0.06 0.06 0.05 35 1 0.03 -0.03 0.01 -0.01 -0.03 -0.03 -0.04 0.03 0.01 36 1 0.05 0.14 0.07 0.03 0.06 0.02 0.01 0.08 0.04 37 1 0.03 -0.02 0.04 0.20 0.39 0.04 -0.06 -0.22 -0.01 38 1 -0.02 -0.13 0.01 0.20 0.36 0.04 -0.02 -0.23 -0.07 39 1 -0.05 -0.15 -0.01 -0.16 -0.35 -0.09 0.10 0.23 -0.08 40 1 -0.01 -0.03 0.02 -0.17 -0.33 -0.08 0.06 0.24 -0.03 41 1 0.05 0.02 0.06 0.02 0.03 0.02 0.01 -0.01 0.07 42 1 0.03 -0.14 -0.03 0.03 -0.01 -0.01 0.07 -0.16 -0.05 43 1 0.00 -0.14 -0.07 0.00 -0.04 -0.04 0.03 -0.12 -0.12 44 1 -0.06 -0.01 -0.01 -0.03 0.00 -0.05 -0.03 0.09 -0.13 45 1 0.02 0.07 0.00 -0.08 0.01 -0.02 -0.17 0.11 -0.04 46 1 0.09 0.00 0.09 0.02 -0.01 0.00 -0.03 0.04 0.03 47 1 0.09 -0.04 0.08 0.02 -0.03 -0.01 -0.03 0.02 0.04 48 1 0.08 -0.05 0.06 0.02 -0.03 -0.01 -0.05 0.01 0.02 4 5 6 A A A Frequencies -- 32.5774 35.7133 45.7072 Red. masses -- 7.7495 10.2142 7.4515 Frc consts -- 0.0048 0.0077 0.0092 IR Inten -- 2.0106 0.8787 0.4077 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.05 -0.01 -0.04 0.08 0.08 0.06 0.23 0.02 2 9 -0.11 -0.13 -0.02 -0.10 -0.17 -0.07 0.04 -0.01 0.04 3 9 -0.06 0.20 -0.10 0.23 0.31 0.19 -0.03 0.00 -0.06 4 8 0.06 0.05 -0.07 -0.08 -0.09 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.02 -0.01 -0.01 -0.06 -0.07 -0.02 -0.09 0.05 6 7 -0.07 0.00 0.09 0.04 -0.08 -0.13 0.03 -0.15 -0.04 7 7 0.11 -0.12 0.00 0.01 -0.12 -0.19 -0.15 0.10 0.21 8 7 0.08 0.00 0.00 -0.07 -0.03 0.02 -0.03 -0.13 -0.06 9 7 -0.15 -0.14 0.14 0.08 0.04 -0.07 0.05 0.10 -0.02 10 6 -0.01 -0.06 0.10 0.04 -0.12 -0.20 -0.04 -0.04 0.06 11 6 0.12 -0.10 -0.07 -0.02 -0.09 -0.11 -0.13 0.06 0.20 12 6 -0.01 0.01 -0.06 -0.02 -0.05 -0.01 0.00 -0.13 0.01 13 6 0.02 0.00 -0.05 -0.06 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.05 -0.03 -0.07 -0.03 0.03 0.02 -0.10 -0.06 15 6 0.13 -0.08 0.01 -0.11 -0.04 0.04 0.07 -0.13 -0.03 16 6 0.08 -0.01 -0.01 -0.06 0.00 0.04 0.00 -0.05 -0.05 17 6 0.08 0.09 0.01 -0.03 0.08 0.07 0.04 0.23 0.04 18 6 0.07 0.05 0.01 -0.04 0.01 0.04 -0.01 0.02 -0.01 19 6 -0.10 -0.09 0.11 0.05 0.03 -0.05 0.02 0.06 -0.02 20 6 0.05 0.04 0.04 -0.03 0.00 0.02 -0.03 -0.01 -0.02 21 6 -0.02 -0.01 0.02 -0.02 -0.04 0.02 -0.04 -0.06 -0.02 22 6 -0.06 -0.04 0.04 0.01 -0.03 0.00 -0.03 -0.04 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.01 -0.03 0.00 0.02 -0.02 24 6 0.03 0.03 0.10 0.00 0.05 -0.03 0.00 0.05 -0.02 25 6 0.07 0.07 0.08 -0.03 0.04 0.00 -0.01 0.03 -0.02 26 6 -0.03 0.01 -0.06 -0.03 -0.05 0.01 0.02 -0.04 -0.02 27 6 -0.02 0.10 -0.08 0.06 0.07 0.08 0.00 -0.04 -0.05 28 6 -0.07 0.12 -0.08 0.14 0.17 0.12 -0.01 0.00 -0.04 29 6 -0.14 0.05 -0.05 0.13 0.13 0.08 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.04 0.00 0.02 0.01 0.03 0.02 31 6 -0.10 -0.05 -0.04 -0.03 -0.08 -0.01 0.02 -0.01 0.01 32 1 -0.04 -0.06 0.18 0.08 -0.14 -0.26 -0.02 -0.06 0.02 33 1 0.20 -0.13 -0.15 -0.05 -0.08 -0.08 -0.19 0.14 0.29 34 1 0.10 0.06 -0.06 -0.08 -0.08 0.01 0.02 -0.13 -0.07 35 1 0.03 -0.11 -0.05 -0.06 -0.01 0.03 0.02 -0.12 -0.10 36 1 0.08 0.13 0.02 -0.01 0.13 0.09 0.05 0.39 0.08 37 1 -0.04 -0.03 -0.01 -0.02 -0.08 0.04 -0.06 -0.11 -0.02 38 1 -0.12 -0.09 0.03 0.02 -0.06 0.00 -0.04 -0.08 -0.03 39 1 0.05 0.04 0.13 0.00 0.08 -0.05 0.02 0.09 -0.02 40 1 0.13 0.11 0.09 -0.04 0.07 -0.01 0.00 0.06 -0.01 41 1 0.03 0.15 -0.10 0.07 0.11 0.11 0.00 -0.07 -0.07 42 1 -0.18 0.07 -0.05 0.19 0.21 0.11 -0.01 0.06 0.01 43 1 -0.20 -0.09 -0.02 0.03 -0.03 -0.01 0.02 0.05 0.05 44 1 0.01 0.02 -0.09 -0.02 -0.04 -0.01 -0.01 -0.14 0.05 45 1 -0.05 0.02 -0.06 0.01 -0.02 0.00 0.02 -0.18 0.00 46 1 0.15 -0.04 0.04 -0.13 -0.06 0.04 0.06 -0.12 0.02 47 1 0.15 -0.11 0.02 -0.13 -0.01 0.04 0.06 -0.12 -0.06 48 1 0.13 -0.11 0.00 -0.10 -0.04 0.04 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 60.1253 68.3906 77.3572 Red. masses -- 8.2344 5.7814 6.0925 Frc consts -- 0.0175 0.0159 0.0215 IR Inten -- 3.0744 0.2200 0.4350 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 0.00 0.02 0.01 0.07 0.03 0.10 2 9 0.02 0.03 0.06 -0.08 -0.11 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.04 0.04 0.01 0.05 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.04 -0.01 0.07 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.06 0.19 0.12 0.12 -0.09 -0.08 -0.07 -0.03 -0.02 7 7 0.06 -0.07 -0.17 0.06 0.10 0.13 -0.03 0.02 0.05 8 7 -0.02 -0.14 -0.03 0.01 0.02 0.01 0.04 -0.05 -0.05 9 7 0.12 0.31 0.08 0.04 0.13 0.05 -0.09 0.04 0.24 10 6 -0.03 0.12 0.02 0.11 -0.05 -0.01 -0.06 -0.01 0.03 11 6 0.08 -0.12 -0.19 0.04 0.16 0.15 -0.02 0.02 0.00 12 6 0.02 0.02 0.02 0.05 0.08 0.00 -0.05 0.02 -0.07 13 6 0.03 0.02 0.03 0.02 0.07 0.01 -0.07 0.00 -0.05 14 6 0.04 0.00 0.01 0.01 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.00 0.00 -0.04 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.02 0.00 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.02 0.00 -0.01 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.13 -0.03 -0.02 -0.05 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.01 0.04 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.19 -0.04 -0.03 -0.08 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.18 -0.04 -0.03 -0.07 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.11 -0.02 -0.03 -0.05 -0.01 0.02 -0.04 0.00 23 6 -0.03 -0.06 0.00 -0.02 -0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 -0.03 -0.08 -0.01 0.09 -0.07 0.06 25 6 -0.09 -0.21 -0.03 -0.04 -0.10 -0.02 0.11 -0.08 0.01 26 6 0.01 0.02 0.03 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.01 0.00 0.04 0.09 0.02 -0.04 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.03 0.02 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.01 0.03 0.04 -0.12 -0.19 -0.09 0.08 0.10 -0.05 31 6 0.01 0.02 0.04 -0.06 -0.08 -0.05 0.00 0.05 -0.07 32 1 -0.06 0.21 0.08 0.14 -0.14 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.25 -0.32 -0.01 0.27 0.25 -0.01 0.04 0.00 34 1 0.02 -0.02 0.00 0.02 0.06 0.01 -0.08 -0.03 -0.07 35 1 0.04 -0.02 -0.01 0.02 0.11 0.07 -0.08 0.11 0.12 36 1 -0.03 0.05 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.19 -0.05 -0.03 -0.06 -0.02 0.04 -0.04 -0.08 38 1 -0.05 -0.06 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 39 1 -0.05 -0.13 0.00 -0.03 -0.08 0.00 0.10 -0.07 0.10 40 1 -0.09 -0.24 -0.03 -0.04 -0.12 -0.02 0.15 -0.09 0.02 41 1 0.00 0.00 -0.01 0.09 0.18 0.06 -0.08 -0.08 -0.02 42 1 -0.05 0.02 0.02 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.02 0.03 0.06 -0.18 -0.31 -0.13 0.12 0.15 -0.06 44 1 -0.01 0.00 0.04 0.08 0.11 -0.04 -0.03 0.03 -0.10 45 1 0.06 0.02 0.03 0.00 0.09 0.00 -0.09 0.03 -0.07 46 1 0.09 0.01 0.01 -0.05 0.10 -0.03 -0.26 0.05 -0.18 47 1 0.09 -0.02 -0.01 -0.04 0.12 0.04 -0.25 0.13 0.01 48 1 0.09 0.00 0.00 -0.08 0.12 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 91.1496 107.0250 141.4635 Red. masses -- 5.2771 5.7616 5.9944 Frc consts -- 0.0258 0.0389 0.0707 IR Inten -- 0.0613 0.1649 4.5455 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 -0.09 0.03 -0.01 0.00 -0.09 -0.05 -0.09 0.01 3 9 0.01 0.08 -0.06 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.04 -0.05 -0.01 0.00 0.04 5 7 0.14 -0.06 -0.06 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.07 0.12 0.08 -0.03 -0.05 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.15 0.08 0.03 0.05 0.08 0.04 0.06 0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.02 -0.03 0.03 0.03 0.04 0.03 11 6 0.08 -0.04 -0.05 0.03 0.08 0.00 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.02 -0.02 0.05 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -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 -0.20 0.04 0.00 0.07 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.02 0.02 -0.05 -0.02 0.10 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.01 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.04 -0.05 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.02 0.02 -0.01 0.08 0.15 -0.03 0.03 0.07 0.06 30 6 -0.02 -0.03 0.02 0.08 0.14 -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 -0.09 0.40 0.27 -0.03 -0.07 0.07 0.01 0.04 0.05 33 1 0.11 -0.16 -0.15 0.06 0.14 0.01 0.06 0.04 -0.01 34 1 -0.01 -0.15 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.11 0.07 0.00 -0.08 -0.01 -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 0.01 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.09 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 0.01 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.04 -0.08 -0.08 -0.12 -0.12 -0.04 -0.08 0.00 42 1 -0.03 0.06 0.01 0.14 0.24 0.01 0.06 0.12 0.08 43 1 -0.03 -0.02 0.05 0.13 0.22 0.00 0.04 0.08 0.07 44 1 0.13 -0.09 0.04 0.01 0.07 -0.21 0.05 0.05 -0.05 45 1 0.21 -0.09 -0.02 -0.10 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.05 0.08 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.04 0.07 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.22 0.06 0.01 0.09 -0.21 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.2225 159.6811 173.5953 Red. masses -- 8.4262 7.9391 7.3841 Frc consts -- 0.1150 0.1193 0.1311 IR Inten -- 7.5963 1.2706 1.8831 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.06 0.01 -0.03 0.06 0.08 0.01 -0.04 -0.02 2 9 0.17 0.30 0.06 0.07 0.24 -0.02 -0.19 0.10 -0.14 3 9 0.12 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.10 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.12 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.05 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.10 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 -0.07 -0.05 17 6 0.03 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.05 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 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.03 -0.11 -0.07 0.07 0.13 0.06 -0.02 -0.05 0.03 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.03 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 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.09 0.02 0.00 0.01 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.03 -0.02 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.04 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 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 -0.01 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 -0.08 -0.05 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 -0.03 -0.01 -0.10 0.02 0.06 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -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 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.05 0.09 0.01 0.20 45 1 0.04 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.07 -0.13 0.23 0.10 -0.08 0.28 0.22 0.05 -0.01 47 1 -0.08 -0.02 0.07 0.10 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.8878 202.6401 221.6788 Red. masses -- 5.1171 3.7516 1.3886 Frc consts -- 0.1064 0.0908 0.0402 IR Inten -- 1.5791 6.1808 0.1128 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 0.04 0.15 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.01 0.00 0.01 -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 0.00 0.01 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.15 -0.02 0.00 -0.02 10 6 -0.02 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.01 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.01 -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 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.03 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.05 -0.14 0.02 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.04 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.01 0.02 0.00 0.00 0.01 -0.01 33 1 0.18 0.16 -0.10 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 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 -0.01 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.04 0.01 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.28 0.29 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.03 0.29 -0.30 0.43 48 1 -0.23 0.09 -0.09 -0.30 0.20 -0.08 -0.55 -0.01 0.05 19 20 21 A A A Frequencies -- 224.9020 252.4033 273.2630 Red. masses -- 4.5903 6.1855 7.6240 Frc consts -- 0.1368 0.2322 0.3354 IR Inten -- 2.0455 0.1888 1.1277 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -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 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.02 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.05 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.04 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.02 -0.01 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.02 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 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 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 -0.03 -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 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.13 0.00 0.14 0.06 0.09 0.07 -0.14 -0.08 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.08 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.12 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.06 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.02 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.10 -0.11 0.14 -0.15 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 285.3545 288.9958 295.1845 Red. masses -- 5.5703 4.9717 6.0638 Frc consts -- 0.2672 0.2446 0.3113 IR Inten -- 0.2448 0.6971 6.7214 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.08 0.08 -0.02 -0.08 -0.07 -0.02 -0.01 -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 -0.01 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.01 0.03 0.01 -0.08 -0.11 -0.05 0.03 0.24 0.28 5 7 0.02 -0.09 -0.04 -0.04 0.18 0.09 0.11 -0.19 -0.01 6 7 0.01 -0.06 -0.02 -0.02 0.12 0.05 0.14 -0.07 0.00 7 7 -0.06 0.00 0.02 0.12 0.00 -0.03 -0.09 0.03 0.01 8 7 0.06 0.18 0.06 0.00 -0.01 -0.04 -0.02 -0.02 -0.05 9 7 -0.09 -0.10 -0.07 -0.01 -0.08 -0.01 0.03 -0.04 0.02 10 6 -0.04 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.07 -0.02 0.05 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.02 -0.01 0.00 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 0.11 0.13 -0.12 -0.10 -0.16 0.11 -0.15 -0.11 0.10 16 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.09 0.12 0.10 0.06 0.21 0.04 0.01 0.12 -0.03 18 6 0.07 0.11 0.04 0.03 0.08 0.00 0.00 0.04 -0.03 19 6 0.03 0.19 0.01 0.05 0.08 0.04 0.03 0.01 0.05 20 6 -0.03 -0.10 -0.03 -0.01 -0.05 -0.03 0.01 -0.01 -0.03 21 6 -0.10 -0.16 -0.06 -0.04 -0.10 -0.04 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.04 0.21 0.01 0.05 0.09 0.04 0.03 0.01 0.04 24 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.18 -0.05 -0.02 -0.10 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.05 0.05 0.04 0.11 -0.11 -0.08 0.00 0.20 0.02 33 1 -0.03 -0.11 -0.03 0.06 0.21 0.07 -0.08 -0.25 0.00 34 1 0.04 0.08 0.04 -0.10 -0.11 -0.05 -0.10 0.16 0.22 35 1 0.01 0.03 0.01 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.12 0.08 0.11 0.09 0.33 0.08 0.01 0.19 -0.01 37 1 -0.16 -0.26 -0.10 -0.07 -0.17 -0.05 0.00 -0.06 -0.04 38 1 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.27 -0.07 -0.02 -0.16 -0.02 0.05 -0.07 0.01 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.04 0.03 0.02 42 1 0.02 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.19 -0.01 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.12 0.06 0.03 46 1 0.06 0.08 -0.04 -0.04 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.05 0.13 -0.38 -0.03 -0.18 0.36 -0.14 -0.07 0.32 48 1 0.33 0.27 -0.08 -0.30 -0.32 0.06 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 315.0686 341.4486 377.6746 Red. masses -- 7.3370 8.6314 4.0939 Frc consts -- 0.4291 0.5929 0.3441 IR Inten -- 4.9505 5.2035 4.9158 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.01 3 9 0.05 -0.09 0.14 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.15 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.05 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 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.01 -0.03 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.15 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.07 0.04 0.03 -0.03 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 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.02 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 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.01 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.01 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.05 -0.01 0.10 34 1 0.47 0.19 -0.23 -0.12 0.20 -0.11 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 -0.01 -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 0.00 -0.01 40 1 0.10 -0.05 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 0.04 0.08 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.01 0.07 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.29 0.06 0.10 0.11 -0.36 45 1 0.12 -0.13 -0.03 -0.15 0.02 -0.04 -0.34 0.16 -0.11 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 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.14 -0.09 0.01 -0.09 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.0183 396.8507 404.2501 Red. masses -- 4.5581 2.8794 5.9206 Frc consts -- 0.4064 0.2672 0.5701 IR Inten -- 4.0515 4.8907 7.1276 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 0.10 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 0.21 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 0.04 -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 -0.01 -0.03 0.01 11 6 -0.04 -0.05 0.03 -0.04 -0.05 0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.05 -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 0.09 0.08 0.04 0.03 0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 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 -0.01 -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 0.02 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.08 -0.03 0.03 0.02 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.06 0.14 0.04 -0.07 -0.04 -0.06 -0.10 0.14 -0.15 29 6 0.08 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.16 -0.05 0.05 0.13 0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.18 -0.05 0.06 0.10 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.02 0.07 -0.06 -0.03 -0.07 0.03 33 1 -0.09 -0.09 0.04 -0.09 -0.09 0.05 0.05 0.08 -0.03 34 1 0.04 -0.05 -0.03 -0.02 -0.09 0.00 -0.24 -0.12 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 0.08 0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.01 0.01 -0.02 0.01 0.03 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 -0.01 -0.01 39 1 0.02 0.00 0.02 0.01 0.00 0.01 0.02 0.01 0.02 40 1 0.06 0.02 0.00 0.03 0.01 0.00 0.02 -0.03 -0.01 41 1 0.03 0.04 -0.01 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.13 0.30 0.10 -0.18 -0.16 -0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.21 -0.05 0.05 0.17 0.10 -0.15 0.00 0.00 44 1 0.12 0.08 -0.39 0.15 0.12 -0.56 -0.09 -0.16 0.29 45 1 -0.32 0.17 -0.11 -0.46 0.28 -0.14 0.30 -0.19 0.07 46 1 0.08 0.16 0.14 0.02 0.03 0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.06 -0.02 0.02 0.00 48 1 0.09 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.6687 437.2860 464.1373 Red. masses -- 2.9863 5.5108 12.7472 Frc consts -- 0.2953 0.6209 1.6179 IR Inten -- 0.0682 1.7261 1.7133 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.01 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.02 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 -0.01 0.00 0.00 0.06 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 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 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.01 0.03 0.00 17 6 0.00 0.01 0.00 -0.15 0.08 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.16 -0.07 0.07 -0.02 -0.04 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.02 -0.04 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 0.00 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.08 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.26 -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 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.11 0.21 0.08 -0.22 -0.09 0.08 35 1 0.00 0.01 0.01 -0.05 -0.17 0.14 0.02 0.02 -0.02 36 1 0.00 -0.02 0.00 -0.29 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.05 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.06 0.01 40 1 -0.19 -0.39 -0.06 0.25 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 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 0.11 -0.05 -0.10 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 0.00 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 0.00 0.00 0.00 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 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 472.5653 480.3064 535.6352 Red. masses -- 5.4784 3.4372 6.6370 Frc consts -- 0.7208 0.4672 1.1219 IR Inten -- 3.2525 2.6950 11.9758 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 0.13 -0.04 0.05 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.05 3 9 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.01 4 8 0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.02 9 7 -0.05 -0.11 -0.04 -0.01 -0.02 -0.02 0.19 -0.12 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.02 -0.01 -0.05 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.09 -0.10 -0.02 -0.04 -0.02 0.02 -0.07 -0.01 0.05 18 6 -0.02 0.04 0.08 -0.02 0.01 0.04 -0.09 0.05 -0.04 19 6 0.08 0.29 0.09 0.00 0.06 0.02 0.14 -0.09 0.19 20 6 0.17 0.25 0.01 0.04 0.04 0.00 -0.15 0.09 -0.14 21 6 0.04 0.03 -0.05 0.02 0.01 -0.02 -0.08 0.06 -0.18 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.19 23 6 0.03 0.07 0.01 0.00 0.01 0.00 0.06 -0.04 0.04 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.15 0.08 -0.04 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.06 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.09 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.05 0.08 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.05 0.07 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 -0.01 -0.02 34 1 0.06 0.05 0.02 -0.02 -0.10 -0.07 0.26 0.32 0.14 35 1 -0.01 -0.02 0.14 0.01 -0.04 -0.01 -0.07 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.01 -0.04 -0.05 0.06 -0.11 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.20 0.13 -0.21 39 1 -0.14 -0.43 -0.02 -0.01 -0.09 0.01 -0.20 0.12 -0.20 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.10 0.06 -0.06 41 1 0.07 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.13 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.13 0.10 -0.02 43 1 0.11 0.16 0.03 -0.28 -0.50 -0.18 -0.03 -0.05 0.17 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 -0.05 0.01 0.03 0.02 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.03 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 541.7260 567.4625 568.4243 Red. masses -- 4.5528 6.1335 3.6902 Frc consts -- 0.7872 1.1637 0.7025 IR Inten -- 20.1572 6.0530 3.7110 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.00 0.00 -0.01 -0.03 0.02 0.01 2 9 0.00 -0.05 0.11 0.00 0.00 -0.01 0.03 -0.01 0.06 3 9 -0.08 0.04 -0.02 0.00 -0.01 0.00 0.02 0.04 -0.03 4 8 0.04 -0.03 0.13 -0.01 0.01 0.00 0.03 -0.07 -0.03 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 7 -0.01 0.02 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 0.02 0.01 0.00 9 7 0.06 -0.05 0.05 -0.10 -0.04 0.10 0.01 0.03 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 0.02 0.02 0.00 0.01 0.01 0.01 -0.03 -0.04 12 6 0.06 -0.08 -0.10 0.00 -0.02 -0.02 -0.04 0.11 0.11 13 6 0.06 -0.02 -0.08 -0.02 -0.02 -0.01 0.04 0.04 0.13 14 6 0.09 0.02 -0.03 -0.02 -0.02 0.02 0.09 -0.04 0.03 15 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 16 6 0.03 0.07 0.01 0.01 0.02 0.03 0.00 -0.06 0.00 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.01 -0.03 -0.02 18 6 -0.05 -0.01 0.00 -0.02 -0.04 -0.01 0.02 0.04 0.00 19 6 0.05 0.01 0.08 0.38 0.08 -0.34 0.05 -0.12 -0.10 20 6 -0.04 0.03 -0.04 0.02 -0.09 -0.10 0.03 0.04 -0.03 21 6 -0.02 0.03 -0.06 0.07 0.04 -0.07 -0.01 -0.03 -0.04 22 6 -0.02 0.00 -0.07 -0.12 0.00 0.15 -0.03 0.03 0.03 23 6 0.01 -0.02 0.01 -0.14 -0.10 0.09 0.01 0.07 0.04 24 6 -0.05 0.01 -0.02 -0.15 0.01 0.13 -0.04 0.03 0.04 25 6 -0.04 0.04 -0.02 0.07 0.04 -0.06 -0.01 -0.03 -0.03 26 6 -0.08 0.06 -0.11 -0.01 -0.03 -0.01 -0.01 0.11 0.07 27 6 -0.01 -0.03 0.10 0.00 -0.01 -0.01 -0.05 0.06 0.03 28 6 0.03 -0.02 0.13 0.03 0.05 0.02 -0.08 -0.16 -0.06 29 6 0.08 -0.07 0.04 -0.01 -0.01 0.00 0.08 0.03 -0.04 30 6 -0.04 0.09 -0.19 0.00 0.00 0.01 0.03 0.00 -0.08 31 6 -0.07 0.13 -0.14 0.02 0.03 0.02 -0.08 -0.07 -0.08 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.04 0.02 0.04 33 1 -0.03 0.03 0.04 0.00 0.02 0.02 0.03 -0.06 -0.08 34 1 -0.31 -0.32 -0.07 0.08 0.16 0.09 -0.07 -0.38 -0.20 35 1 0.11 0.04 -0.05 -0.02 -0.02 0.03 0.09 -0.05 0.03 36 1 -0.03 0.05 0.05 -0.03 0.04 0.02 0.02 -0.08 -0.03 37 1 0.00 0.04 -0.04 0.12 0.28 -0.19 -0.07 -0.11 -0.09 38 1 -0.07 0.03 -0.08 -0.18 0.23 0.15 -0.11 -0.03 0.01 39 1 -0.07 0.03 -0.07 -0.04 0.13 0.29 -0.07 -0.05 0.05 40 1 -0.02 0.04 -0.02 0.30 0.15 -0.01 -0.01 -0.15 -0.03 41 1 -0.13 -0.07 0.25 -0.03 -0.05 -0.03 0.01 0.18 0.11 42 1 0.26 -0.25 0.00 -0.07 -0.10 -0.04 0.28 0.27 0.05 43 1 0.05 0.06 -0.40 -0.03 -0.06 -0.01 0.15 0.17 -0.07 44 1 0.03 -0.10 -0.05 -0.01 -0.02 0.01 0.03 0.11 -0.11 45 1 0.07 -0.15 -0.12 0.02 -0.04 -0.02 -0.17 0.31 0.16 46 1 -0.02 -0.06 -0.06 0.01 0.01 -0.02 -0.06 -0.13 -0.11 47 1 -0.02 0.06 0.05 0.00 -0.02 -0.05 -0.05 0.05 0.06 48 1 -0.04 0.00 -0.01 0.02 0.05 0.01 -0.09 0.00 0.00 40 41 42 A A A Frequencies -- 569.4681 582.2064 592.2339 Red. masses -- 4.1756 4.5099 1.3179 Frc consts -- 0.7978 0.9007 0.2723 IR Inten -- 9.5610 4.5439 190.4112 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.02 -0.01 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.02 0.02 0.02 0.00 0.00 0.05 -0.01 0.01 0.00 4 8 -0.03 -0.01 -0.02 -0.05 0.04 0.01 -0.01 -0.06 0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.03 0.01 0.02 -0.11 -0.05 0.05 0.01 -0.01 -0.01 9 7 -0.03 -0.07 -0.04 0.00 0.06 0.01 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.06 0.04 0.03 -0.03 -0.06 0.02 -0.02 -0.02 13 6 0.03 0.07 -0.01 0.03 0.07 -0.12 0.03 0.00 -0.01 14 6 0.06 0.03 -0.10 0.01 0.08 -0.14 0.00 0.02 -0.02 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.00 0.01 16 6 0.03 0.11 -0.01 0.01 0.12 -0.02 0.01 -0.05 -0.03 17 6 -0.01 0.05 0.06 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.07 0.00 -0.09 -0.03 0.07 0.01 0.00 -0.01 19 6 0.03 0.24 0.11 -0.02 -0.15 -0.10 0.00 0.01 0.00 20 6 -0.06 -0.10 0.01 0.09 0.10 -0.01 0.00 0.00 0.00 21 6 0.03 0.06 0.03 0.05 -0.03 -0.03 0.00 0.00 0.01 22 6 0.01 -0.04 -0.03 -0.02 -0.01 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.05 0.04 0.15 0.06 0.00 0.00 0.00 24 6 0.02 -0.05 -0.03 -0.02 0.00 0.04 0.01 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.03 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.02 0.00 0.09 -0.02 -0.01 0.00 0.00 0.01 28 6 -0.09 -0.15 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.01 0.05 0.04 -0.04 0.04 0.09 0.03 0.02 0.01 30 6 -0.02 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.02 -0.01 -0.05 0.02 -0.02 0.02 -0.02 32 1 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.01 -0.04 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 34 1 -0.14 -0.18 -0.12 -0.13 0.06 0.00 0.33 0.76 0.49 35 1 0.05 0.00 -0.14 0.00 0.06 -0.16 0.00 0.02 0.00 36 1 -0.02 0.11 0.06 -0.17 0.16 0.09 0.02 -0.02 0.00 37 1 0.16 0.30 0.10 -0.10 -0.27 -0.12 0.00 0.00 0.01 38 1 0.15 0.15 0.01 -0.19 -0.24 0.02 0.01 0.00 0.01 39 1 0.11 0.17 -0.02 -0.12 -0.25 0.07 0.01 0.00 0.00 40 1 0.11 0.32 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.15 0.03 0.14 0.04 -0.01 0.01 0.03 0.04 42 1 0.13 0.32 0.13 0.00 0.20 0.15 0.11 0.08 0.04 43 1 0.06 0.14 0.11 -0.04 0.06 0.13 0.01 0.02 -0.07 44 1 0.00 0.07 0.04 -0.01 -0.02 0.10 0.02 -0.04 -0.04 45 1 -0.01 0.06 0.04 0.12 -0.19 -0.10 -0.01 0.00 -0.02 46 1 -0.05 -0.12 -0.07 -0.01 -0.02 0.03 0.00 0.03 0.06 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.08 -0.14 -0.08 -0.03 -0.18 -0.08 -0.01 -0.05 -0.01 43 44 45 A A A Frequencies -- 625.2633 635.8369 646.3884 Red. masses -- 3.9313 5.4000 4.6694 Frc consts -- 0.9056 1.2863 1.1495 IR Inten -- 5.8608 6.8934 10.0684 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.16 -0.04 -0.01 -0.05 0.02 0.04 2 9 0.01 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.01 0.10 -0.06 -0.03 -0.08 -0.04 0.00 5 7 -0.01 0.01 0.02 -0.03 0.05 0.04 -0.04 0.09 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.04 -0.06 0.04 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.05 -0.01 -0.17 0.07 -0.03 0.03 -0.04 0.01 9 7 0.01 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 -0.03 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.09 -0.08 12 6 -0.03 0.05 0.07 -0.04 0.07 0.11 0.00 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.03 0.12 0.06 0.12 -0.04 14 6 0.10 -0.06 0.01 -0.07 0.06 -0.10 0.18 0.06 -0.07 15 6 0.01 -0.07 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.15 0.27 0.11 -0.15 0.08 -0.08 0.06 -0.13 -0.08 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 -0.03 -0.01 0.03 0.10 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 -0.01 0.00 0.03 20 6 0.01 0.06 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.03 -0.04 -0.02 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 0.00 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.04 0.03 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.04 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.04 -0.01 -0.01 -0.13 0.00 0.00 0.04 -0.11 -0.04 28 6 0.04 0.08 0.02 0.07 0.14 0.05 0.10 0.16 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.12 -0.10 -0.08 0.05 30 6 0.04 0.02 0.01 0.12 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.06 0.09 -0.12 -0.15 0.10 -0.24 -0.23 34 1 0.15 0.30 0.19 0.30 0.20 0.14 -0.14 0.06 0.03 35 1 0.08 -0.11 -0.04 0.03 0.15 -0.22 0.14 0.02 -0.03 36 1 0.19 0.41 0.15 -0.15 0.15 0.05 -0.03 -0.27 -0.07 37 1 -0.09 -0.10 0.01 0.06 -0.06 0.05 0.05 0.04 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.08 0.07 0.03 0.10 0.04 39 1 -0.09 -0.19 -0.06 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 -0.05 -0.05 -0.03 -0.17 -0.07 -0.02 -0.01 -0.19 -0.06 42 1 -0.08 -0.13 -0.07 -0.03 -0.25 -0.18 -0.20 -0.25 -0.02 43 1 0.02 0.00 0.02 0.13 0.02 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.06 0.08 0.01 0.03 -0.10 -0.04 0.09 0.17 45 1 -0.01 0.07 0.08 -0.17 0.24 0.15 0.06 -0.04 0.03 46 1 -0.06 -0.21 -0.26 0.03 0.08 0.10 -0.09 -0.15 -0.02 47 1 -0.07 0.04 -0.11 0.03 -0.06 0.04 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 0.00 -0.17 -0.07 -0.12 -0.18 -0.04 46 47 48 A A A Frequencies -- 659.6284 666.9562 693.7073 Red. masses -- 7.1536 4.1983 3.6341 Frc consts -- 1.8339 1.1003 1.0304 IR Inten -- 1.7204 25.9921 30.6858 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 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 -0.01 5 7 0.04 -0.06 -0.06 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.07 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.15 0.17 8 7 0.04 -0.03 -0.05 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.18 -0.18 11 6 -0.03 0.04 0.05 0.11 -0.12 -0.12 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.04 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.00 0.00 17 6 0.04 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.14 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 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 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.03 0.00 -0.03 -0.04 0.00 0.01 0.02 27 6 -0.03 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.01 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.03 -0.02 0.01 31 6 0.01 0.00 0.01 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.51 -0.54 33 1 -0.09 0.14 0.15 0.33 -0.38 -0.45 0.11 -0.24 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.09 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.02 -0.01 -0.03 -0.01 37 1 0.28 -0.12 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.27 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.01 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.10 0.05 -0.03 0.00 -0.01 42 1 0.02 0.02 -0.02 0.07 0.11 0.06 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 -0.01 -0.14 -0.16 -0.04 0.02 0.02 0.01 45 1 0.03 0.04 0.01 -0.14 -0.17 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.04 0.04 -0.11 -0.15 -0.01 0.02 0.02 48 1 0.00 0.05 0.01 0.08 0.14 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.5338 710.8531 720.9048 Red. masses -- 5.6523 5.6522 5.0143 Frc consts -- 1.6343 1.6828 1.5354 IR Inten -- 13.6939 20.7742 12.3324 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.06 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 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 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 0.04 0.02 0.00 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.02 0.10 -0.04 -0.15 -0.10 13 6 -0.02 0.00 -0.03 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.06 -0.05 0.17 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 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.07 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.06 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 -0.01 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.06 0.06 0.03 -0.05 -0.04 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.03 0.18 0.09 0.22 0.08 0.09 -0.06 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.07 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.14 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.19 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.22 -0.35 -0.17 42 1 0.06 0.02 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.09 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.25 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.17 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.15 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.25 0.06 -0.16 -0.13 48 1 -0.04 0.03 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.7291 760.6904 772.8809 Red. masses -- 1.9632 4.8287 2.8069 Frc consts -- 0.6278 1.6463 0.9879 IR Inten -- 12.5681 22.4646 34.2881 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 0.00 0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 -0.08 0.03 0.05 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 0.01 -0.01 0.00 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 -0.03 -0.02 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 0.00 0.02 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.02 0.01 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 0.02 -0.03 -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 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 0.01 0.00 0.01 12 6 0.02 0.00 -0.01 0.32 0.19 -0.03 -0.07 0.01 0.05 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.00 -0.01 0.00 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 -0.01 0.00 -0.01 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 0.01 0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.07 0.04 0.01 0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 -0.07 -0.12 -0.07 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.01 0.15 0.03 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.03 20 6 0.06 0.12 0.02 0.01 -0.02 0.02 -0.08 -0.10 -0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 0.06 0.02 -0.03 22 6 0.03 0.07 0.01 -0.03 0.00 0.01 0.00 -0.07 -0.04 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 0.06 0.09 0.03 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 -0.03 -0.06 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 -0.03 -0.04 0.06 -0.05 -0.04 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 0.10 -0.05 -0.02 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 0.03 0.01 -0.05 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 0.02 0.00 -0.04 31 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 0.02 0.00 0.00 33 1 -0.01 -0.01 -0.01 -0.14 -0.15 -0.08 0.01 0.04 0.03 34 1 -0.04 -0.03 -0.02 -0.03 -0.04 -0.01 0.04 -0.03 -0.01 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 -0.01 0.02 0.02 36 1 0.18 0.79 0.29 0.04 0.00 0.01 0.15 0.70 0.25 37 1 -0.11 -0.24 -0.03 -0.03 0.06 -0.02 0.18 0.21 0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 0.02 0.03 40 1 -0.09 -0.19 -0.03 -0.02 0.05 -0.04 0.18 0.24 0.10 41 1 0.00 0.01 -0.01 0.13 -0.02 -0.08 0.17 -0.02 -0.10 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.05 0.07 -0.04 -0.06 43 1 0.02 -0.01 0.00 0.04 -0.03 -0.07 0.03 -0.01 -0.08 44 1 0.01 0.00 0.01 0.31 0.21 0.07 -0.06 0.02 0.04 45 1 0.03 -0.02 -0.02 0.36 0.14 -0.04 -0.05 0.03 0.06 46 1 0.00 0.01 0.03 0.07 0.08 0.02 0.01 0.04 0.04 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 0.01 -0.01 0.00 48 1 0.00 -0.04 0.00 0.11 0.00 -0.03 0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 773.2991 779.9149 788.6280 Red. masses -- 4.0781 4.9015 3.5144 Frc consts -- 1.4368 1.7566 1.2878 IR Inten -- 52.0579 8.0641 8.8066 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.15 -0.05 -0.09 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.08 -0.02 -0.07 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.02 0.02 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.06 0.05 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.03 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.03 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.00 -0.02 -0.02 0.04 0.02 -0.05 0.16 -0.07 0.03 9 7 -0.02 0.02 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.02 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.15 -0.03 -0.10 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 14 6 0.01 -0.01 0.02 0.03 -0.08 0.11 -0.16 0.12 -0.15 15 6 0.00 -0.01 -0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.00 0.00 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.04 -0.09 -0.05 -0.06 0.10 -0.02 -0.08 0.04 0.02 18 6 0.01 0.11 0.02 -0.09 0.00 -0.13 -0.06 0.00 0.04 19 6 -0.02 -0.01 -0.02 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.06 -0.08 -0.03 -0.09 0.11 -0.09 -0.01 0.04 -0.02 21 6 0.04 0.01 -0.02 0.19 -0.08 -0.11 0.04 -0.02 -0.04 22 6 0.00 -0.05 -0.02 0.17 -0.03 -0.08 0.03 0.01 -0.03 23 6 0.05 0.07 0.02 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.02 -0.05 0.02 -0.05 0.03 0.18 0.00 0.02 0.04 25 6 0.00 0.01 0.04 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.11 0.09 0.07 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.20 0.10 0.04 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.05 -0.02 0.09 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.04 0.00 0.08 0.02 -0.01 0.00 -0.03 0.02 0.00 31 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.03 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.02 -0.08 -0.07 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.06 0.04 0.02 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.02 -0.04 0.02 -0.02 -0.15 0.08 -0.14 0.24 0.07 36 1 0.13 0.55 0.19 -0.12 -0.37 -0.17 -0.11 -0.17 -0.05 37 1 0.14 0.16 0.04 0.19 -0.29 0.09 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.02 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.02 0.02 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.14 0.19 0.08 0.10 -0.25 0.24 0.02 -0.12 0.03 41 1 -0.33 0.04 0.20 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.13 0.07 0.11 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.05 0.02 0.15 0.05 0.04 0.00 -0.07 -0.06 -0.02 44 1 0.13 -0.05 -0.09 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.11 -0.05 -0.12 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 -0.02 -0.05 -0.04 -0.02 -0.11 -0.17 0.10 0.29 0.37 47 1 -0.02 0.02 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 -0.02 0.01 0.00 -0.03 0.24 0.10 0.16 -0.41 -0.19 58 59 60 A A A Frequencies -- 826.3800 848.6942 856.2458 Red. masses -- 1.4474 1.5790 2.3364 Frc consts -- 0.5824 0.6701 1.0092 IR Inten -- 45.3946 17.5240 14.2904 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 -0.02 0.03 -0.07 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.02 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.02 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.06 -0.06 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.03 17 6 0.00 0.00 0.00 0.05 -0.04 0.09 0.11 -0.09 0.17 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.05 -0.03 0.03 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.05 0.03 -0.04 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.04 0.04 -0.07 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.09 -0.03 0.03 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.07 -0.03 0.05 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 33 1 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.20 0.35 0.37 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.02 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.01 0.04 -0.03 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.23 -0.14 0.23 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.27 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.16 -0.24 -0.12 39 1 0.00 0.00 0.00 -0.15 -0.20 -0.05 0.07 0.38 0.02 40 1 0.00 0.00 0.00 -0.11 -0.22 0.00 0.12 0.31 0.11 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.03 0.02 42 1 -0.32 -0.56 -0.21 0.00 0.00 0.01 -0.01 0.00 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.04 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.00 48 1 0.00 0.02 0.01 0.00 -0.03 -0.02 0.01 -0.05 -0.03 61 62 63 A A A Frequencies -- 857.5477 868.7113 883.8288 Red. masses -- 1.5734 1.7567 4.0185 Frc consts -- 0.6817 0.7811 1.8495 IR Inten -- 20.6483 28.5569 22.7101 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.03 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.00 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 0.00 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 8 7 0.01 0.00 -0.01 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 0.06 -0.11 -0.11 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 0.01 0.00 -0.01 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.04 0.04 -0.07 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 -0.02 0.02 -0.01 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 -0.02 -0.01 0.02 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 -0.02 -0.01 0.03 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 -0.01 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.04 0.01 -0.01 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.03 0.01 -0.02 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.07 -0.13 30 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.07 0.07 -0.09 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 -0.01 32 1 -0.04 0.07 0.07 0.00 0.00 0.00 -0.11 0.11 0.17 33 1 -0.35 0.58 0.62 0.01 -0.01 -0.01 -0.05 0.13 0.08 34 1 -0.01 0.00 0.00 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.02 0.02 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.10 0.06 -0.10 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.02 0.09 0.01 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.06 0.08 0.05 -0.12 -0.22 -0.06 -0.01 -0.02 -0.01 39 1 -0.03 -0.15 -0.01 -0.32 -0.59 -0.10 0.00 0.01 0.00 40 1 -0.05 -0.13 -0.04 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 -0.01 0.00 0.00 0.01 0.01 0.15 -0.04 0.03 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.02 0.00 0.02 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.17 0.03 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.13 0.18 48 1 0.00 0.05 0.02 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 893.3649 894.7195 923.3229 Red. masses -- 1.3626 1.4030 5.2027 Frc consts -- 0.6408 0.6617 2.6133 IR Inten -- 26.6261 7.7034 5.0294 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 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 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.37 0.62 0.65 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.18 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 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 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.11 0.20 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.07 -0.14 -0.05 0.01 -0.01 -0.01 -0.02 -0.06 -0.04 44 1 0.00 -0.04 -0.05 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.33 0.17 67 68 69 A A A Frequencies -- 941.2012 947.9470 973.4058 Red. masses -- 1.4066 2.4860 6.4883 Frc consts -- 0.7341 1.3162 3.6222 IR Inten -- 2.8672 22.3172 18.4259 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 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -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 -0.02 0.00 5 7 0.00 0.01 0.00 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.06 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.20 0.35 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.02 0.04 -0.03 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 0.04 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 0.00 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 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.03 -0.01 -0.01 -0.11 -0.01 -0.02 0.01 27 6 0.02 0.02 0.05 0.01 0.09 -0.12 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 -0.07 0.00 -0.11 0.12 -0.01 0.01 -0.04 30 6 0.04 0.09 0.02 0.06 0.01 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.03 -0.01 -0.03 -0.10 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.18 -0.40 0.28 34 1 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.04 0.04 0.02 35 1 0.01 0.00 -0.02 0.03 0.05 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 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 -0.10 -0.18 -0.01 -0.08 -0.12 -0.25 -0.05 -0.07 0.04 42 1 0.32 0.54 0.16 0.13 0.24 0.25 0.02 0.04 -0.03 43 1 -0.36 -0.54 -0.15 0.00 -0.30 -0.29 -0.06 -0.03 0.05 44 1 -0.07 0.05 0.14 0.26 -0.08 -0.39 0.02 0.04 0.07 45 1 0.13 -0.07 -0.05 -0.35 0.27 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 0.03 0.03 0.01 -0.03 -0.02 0.01 -0.09 -0.06 48 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 977.8315 979.7638 990.5491 Red. masses -- 1.3348 3.5339 1.3264 Frc consts -- 0.7520 1.9987 0.7668 IR Inten -- 0.0356 4.9589 0.3747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 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 0.01 0.01 0.00 0.15 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -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 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.01 -0.02 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 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.00 0.00 0.07 0.06 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.07 0.06 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.09 0.05 0.00 0.01 0.00 0.00 35 1 0.01 0.02 0.03 0.13 0.33 0.36 0.00 0.01 0.00 36 1 0.01 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.05 -0.09 0.02 -0.01 -0.01 0.01 38 1 -0.30 -0.65 -0.09 0.06 0.08 0.07 0.02 0.02 0.00 39 1 0.00 -0.01 0.00 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 -0.01 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.09 41 1 0.00 -0.01 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 -0.05 -0.05 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.19 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 -0.19 -0.09 0.00 -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 0.01 -0.02 -0.01 0.07 -0.36 -0.19 0.00 0.00 0.00 48 1 0.01 -0.02 -0.01 0.12 -0.29 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.6932 1024.0474 1033.3639 Red. masses -- 2.8350 2.0909 2.9502 Frc consts -- 1.7096 1.2919 1.8562 IR Inten -- 16.1754 7.7256 8.1300 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.04 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 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 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 0.04 -0.01 -0.01 0.00 -0.01 15 6 0.03 0.00 0.06 0.09 0.00 -0.03 0.02 0.02 -0.02 16 6 0.01 0.00 -0.02 -0.03 0.00 0.04 -0.01 0.00 0.03 17 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 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 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.10 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.14 0.11 0.02 0.09 -0.07 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.30 -0.35 -0.16 -0.29 -0.29 -0.20 -0.05 -0.05 -0.02 36 1 -0.05 0.03 -0.03 -0.07 0.03 -0.03 0.09 -0.03 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.03 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.02 0.00 0.02 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.15 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.02 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 0.13 -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 -0.04 -0.16 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.12 -0.06 -0.12 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.11 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.3451 1062.1671 1078.3022 Red. masses -- 3.3644 2.5066 2.4468 Frc consts -- 2.1372 1.6662 1.6762 IR Inten -- 84.3906 44.9370 71.8594 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 0.01 0.01 0.00 0.00 0.00 6 7 0.10 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.02 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 -0.01 0.15 -0.14 0.00 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.05 14 6 -0.01 -0.03 -0.03 0.01 0.02 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 0.00 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -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 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.04 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 0.02 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 -0.04 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 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.03 0.23 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.13 0.30 -0.21 0.06 0.14 -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 -0.01 -0.05 -0.02 0.12 0.17 0.18 -0.27 36 1 0.00 0.01 -0.01 0.17 -0.07 0.07 -0.66 0.27 -0.24 37 1 0.01 0.01 -0.12 0.00 -0.02 0.12 -0.01 0.06 -0.20 38 1 -0.10 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 0.07 -0.08 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.14 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.04 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.22 -0.22 0.16 0.09 -0.08 0.02 0.05 0.01 45 1 -0.23 0.07 0.09 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.10 0.11 -0.01 -0.12 -0.14 47 1 0.01 -0.20 -0.26 0.00 0.22 0.31 -0.02 0.02 -0.05 48 1 0.09 0.30 0.16 -0.09 -0.39 -0.20 -0.04 0.06 0.02 79 80 81 A A A Frequencies -- 1104.8006 1116.5801 1130.7856 Red. masses -- 2.8547 2.0357 1.8522 Frc consts -- 2.0529 1.4953 1.3954 IR Inten -- 46.8581 12.4237 4.1840 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.00 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 0.01 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.17 0.01 -0.07 -0.04 -0.07 -0.08 -0.10 0.05 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.18 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.02 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 0.00 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 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 0.02 -0.05 0.04 0.03 -0.01 0.03 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 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.11 0.00 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.00 0.14 -0.22 -0.12 -0.11 0.42 36 1 0.06 -0.04 0.02 0.28 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.14 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.04 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.12 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.04 0.03 -0.11 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.50 -0.27 -0.02 0.42 -0.24 -0.02 0.44 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.22 -0.18 0.02 0.26 44 1 -0.03 -0.03 -0.03 0.10 0.13 0.01 0.14 0.14 0.01 45 1 -0.04 -0.02 0.03 -0.12 -0.04 0.01 -0.18 -0.11 -0.04 46 1 -0.05 0.15 0.28 0.00 -0.27 -0.35 -0.01 0.03 0.12 47 1 0.06 0.10 0.25 -0.09 0.04 -0.18 0.02 0.02 0.10 48 1 0.00 -0.32 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.09 82 83 84 A A A Frequencies -- 1145.9693 1152.8680 1171.1904 Red. masses -- 1.3969 1.6370 1.9761 Frc consts -- 1.0808 1.2819 1.5970 IR Inten -- 12.5262 68.7193 32.3594 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 -0.01 -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 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 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 0.01 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 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 0.00 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 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.01 0.50 -0.47 33 1 -0.01 -0.01 0.01 -0.07 -0.13 0.08 0.53 0.37 -0.05 34 1 0.02 -0.01 0.00 0.17 -0.08 -0.02 -0.03 0.01 0.00 35 1 0.01 0.02 -0.08 -0.05 -0.02 0.05 -0.03 -0.01 0.05 36 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.25 -0.01 0.42 0.02 0.00 -0.03 42 1 -0.04 0.02 0.00 0.29 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.02 0.00 -0.03 -0.29 -0.02 0.51 0.03 0.00 -0.05 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.08 0.05 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.02 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.04 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1180.0338 1205.4858 1208.1181 Red. masses -- 2.6574 1.3720 1.8929 Frc consts -- 2.1802 1.1747 1.6278 IR Inten -- 25.0656 18.5496 120.1452 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 5 7 -0.01 0.02 -0.04 0.01 0.00 0.01 0.05 -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 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.04 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.08 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 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.07 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.05 32 1 0.02 -0.04 0.06 0.00 -0.01 0.01 -0.04 -0.07 0.04 33 1 -0.16 -0.15 0.04 0.02 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.18 0.09 -0.01 0.02 -0.01 0.00 0.14 -0.05 -0.01 35 1 -0.25 -0.06 0.38 0.01 0.01 -0.02 0.01 0.04 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.02 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.12 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.13 44 1 -0.11 -0.12 -0.07 0.01 0.03 0.02 0.09 0.20 0.11 45 1 0.07 0.15 0.11 -0.02 -0.04 -0.02 -0.13 -0.32 -0.13 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.05 0.29 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1226.8890 1231.4301 1237.1258 Red. masses -- 2.2678 2.5644 2.0400 Frc consts -- 2.0113 2.2912 1.8395 IR Inten -- 34.5092 18.0960 4.9448 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.01 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 0.03 -0.03 0.04 -0.04 0.05 -0.06 0.00 0.01 -0.01 6 7 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.03 0.00 -0.01 0.00 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.00 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.06 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 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 -0.02 23 6 -0.09 0.05 -0.07 -0.11 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 0.01 0.03 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.01 0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 29 6 0.01 0.00 -0.03 -0.02 -0.01 0.05 0.00 0.00 0.01 30 6 0.00 -0.01 0.03 0.01 0.01 -0.05 0.01 0.00 -0.01 31 6 -0.09 0.04 0.03 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.11 0.08 0.08 0.20 -0.14 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.23 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.13 -0.05 0.00 -0.27 0.12 0.02 -0.10 0.04 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.02 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.13 -0.09 0.23 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.04 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.15 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.06 -0.06 0.03 0.01 0.01 0.01 -0.03 42 1 0.12 -0.06 -0.04 -0.20 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.05 0.17 0.13 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.07 -0.21 -0.10 0.10 0.30 0.15 0.01 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.0295 1266.2369 1298.2455 Red. masses -- 1.8126 1.5771 6.1348 Frc consts -- 1.6501 1.4899 6.0921 IR Inten -- 18.9318 42.7122 21.6884 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.01 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 0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.06 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.07 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 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 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 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 0.01 -0.09 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.37 -0.15 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.03 -0.11 30 6 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.16 0.50 -0.38 0.02 0.02 -0.01 0.04 0.05 -0.03 33 1 -0.51 -0.41 0.11 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.09 -0.04 -0.01 0.00 0.00 0.00 -0.37 0.17 0.01 35 1 0.01 0.02 0.00 -0.08 -0.13 0.01 -0.05 -0.06 0.02 36 1 -0.03 0.01 -0.01 0.04 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.01 0.44 0.15 -0.04 -0.12 42 1 0.05 -0.02 -0.01 0.39 -0.21 -0.06 -0.38 0.26 -0.11 43 1 0.02 0.00 -0.03 0.29 0.05 -0.58 -0.29 0.12 0.11 44 1 0.00 0.07 0.05 0.01 -0.04 -0.04 0.05 0.05 0.01 45 1 -0.11 -0.18 -0.06 0.00 0.11 0.05 -0.04 0.03 0.01 46 1 0.00 -0.01 -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 0.01 0.00 94 95 96 A A A Frequencies -- 1314.0927 1314.8738 1327.5388 Red. masses -- 3.5002 2.9743 1.4316 Frc consts -- 3.5612 3.0297 1.4865 IR Inten -- 18.7742 41.1703 14.4695 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.02 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.02 -0.02 6 7 -0.03 -0.02 0.00 -0.15 -0.08 0.00 0.03 0.01 0.01 7 7 -0.01 0.02 -0.02 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.02 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 0.04 -0.01 0.03 0.22 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.02 0.03 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.01 0.01 -0.04 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 0.04 -0.02 -0.02 0.02 -0.01 -0.03 21 6 0.00 0.01 -0.10 0.00 0.00 0.02 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 0.01 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.09 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -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 0.00 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 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.08 0.11 -0.06 0.45 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.04 0.03 0.00 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.07 0.02 0.05 -0.03 0.00 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.07 0.12 0.03 0.42 0.71 0.27 36 1 0.13 -0.02 -0.05 -0.03 0.00 0.00 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.40 0.02 -0.02 0.07 0.02 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.03 0.02 -0.05 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.09 0.04 0.00 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.04 0.00 0.00 0.02 0.03 0.00 -0.06 44 1 0.05 0.07 0.04 0.20 0.24 0.08 0.09 0.12 0.07 45 1 0.01 0.03 0.00 -0.03 -0.03 -0.02 0.00 0.10 0.03 46 1 -0.02 -0.03 0.03 -0.01 -0.03 -0.02 -0.03 -0.16 -0.08 47 1 0.00 0.03 0.04 -0.01 0.02 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.7884 1347.4524 1354.4946 Red. masses -- 2.1833 3.8078 3.6845 Frc consts -- 2.3022 4.0734 3.9828 IR Inten -- 4.2051 0.2291 2.3456 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 0.18 0.01 0.10 0.15 0.02 0.07 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.05 0.01 -0.04 7 7 0.00 0.00 0.00 -0.15 -0.02 -0.07 -0.13 -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 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.06 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.04 0.02 0.00 -0.04 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 -0.02 0.01 0.00 0.00 0.00 0.00 23 6 -0.15 0.04 0.19 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 0.00 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.13 0.08 -0.02 0.13 -0.09 0.03 27 6 0.00 0.00 0.00 0.07 0.01 -0.13 -0.06 -0.01 0.13 28 6 0.00 0.00 0.00 0.05 -0.07 0.11 -0.05 0.08 -0.15 29 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.12 -0.07 0.01 30 6 0.00 0.00 0.00 0.05 0.01 -0.10 -0.07 -0.01 0.13 31 6 0.00 0.00 0.00 0.06 -0.09 0.14 -0.06 0.09 -0.13 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.02 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 -0.01 0.18 0.09 0.02 34 1 0.01 -0.01 0.00 -0.23 0.11 0.02 -0.26 0.12 0.00 35 1 0.00 0.01 0.03 0.00 -0.05 -0.13 0.06 0.22 0.34 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 37 1 0.15 -0.12 0.39 0.03 -0.03 0.10 -0.01 0.01 -0.02 38 1 0.45 -0.22 0.04 0.09 -0.05 0.02 -0.02 0.01 0.00 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.07 0.00 0.00 0.02 40 1 -0.36 0.18 -0.08 -0.07 0.03 -0.01 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.07 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.13 -0.07 -0.03 -0.05 0.02 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.43 -0.12 -0.31 -0.38 -0.11 45 1 0.00 0.00 0.00 0.31 0.26 0.11 0.27 0.32 0.14 46 1 0.00 0.00 -0.01 0.00 0.01 0.03 0.02 -0.04 -0.07 47 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.07 -0.03 48 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.04 100 101 102 A A A Frequencies -- 1358.0627 1380.9105 1386.3398 Red. masses -- 2.8463 1.6696 1.3594 Frc consts -- 3.0930 1.8758 1.5393 IR Inten -- 4.3845 25.5951 9.7939 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 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.04 0.02 -0.06 -0.12 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.01 16 6 0.02 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 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.15 0.08 0.01 0.22 -0.09 0.00 -0.01 0.00 0.00 35 1 0.09 -0.06 -0.40 -0.27 -0.05 0.79 -0.18 -0.18 0.16 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 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.11 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.05 0.07 0.04 -0.05 -0.12 -0.12 0.25 0.48 0.35 45 1 -0.02 0.00 0.00 -0.05 -0.21 -0.07 0.23 0.58 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 -0.01 -0.02 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.13 0.02 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.7007 1414.4538 1439.3710 Red. masses -- 3.4789 1.2198 2.2912 Frc consts -- 4.0387 1.4379 2.7968 IR Inten -- 27.1444 5.8042 13.8752 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 -0.03 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 -0.02 -0.03 0.01 7 7 -0.15 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.23 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.08 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.13 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.04 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.01 0.25 -0.26 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.20 -0.40 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.62 -0.30 -0.02 35 1 0.00 -0.02 -0.05 0.04 0.03 -0.07 0.21 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 38 1 0.02 -0.01 0.00 -0.01 0.00 0.00 0.05 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -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 -0.28 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.12 44 1 0.21 0.30 0.17 -0.04 -0.07 -0.04 -0.02 -0.11 -0.16 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.10 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 0.00 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 -- 1450.3379 1465.7614 1487.0292 Red. masses -- 3.0817 2.3111 2.2509 Frc consts -- 3.8193 2.9255 2.9325 IR Inten -- 23.7094 78.4665 109.3848 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 -0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 0.07 0.15 -0.10 6 7 0.00 0.00 0.00 -0.03 -0.04 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 0.03 0.05 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 -0.01 -0.09 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 0.01 0.00 -0.01 -0.01 0.01 0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.02 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 18 6 -0.03 0.03 -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 0.01 -0.01 0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 -0.01 0.01 0.00 26 6 -0.03 0.01 0.03 -0.09 0.01 0.10 0.05 0.00 -0.07 27 6 0.02 -0.01 0.00 0.06 -0.04 0.00 -0.03 0.02 -0.01 28 6 0.00 0.02 -0.04 0.01 0.04 -0.11 -0.01 -0.02 0.06 29 6 -0.02 0.00 0.02 -0.06 0.01 0.05 0.03 -0.01 -0.03 30 6 0.02 -0.01 0.00 0.05 -0.02 -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 -0.03 -0.15 0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 0.16 0.07 0.03 34 1 -0.03 0.01 0.00 0.52 -0.24 -0.01 -0.56 0.27 0.02 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 -0.08 -0.08 0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 37 1 -0.04 0.09 -0.50 0.01 -0.01 0.04 0.00 0.00 -0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 0.02 -0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 0.00 0.03 0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 0.03 -0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.08 -0.03 0.03 -0.02 42 1 0.07 -0.05 0.02 0.19 -0.13 0.04 -0.10 0.07 -0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.07 0.00 0.02 -0.04 44 1 0.01 0.02 0.01 0.29 0.23 -0.39 0.22 0.22 -0.14 45 1 0.01 0.01 0.00 0.30 -0.19 0.05 -0.11 -0.46 -0.12 46 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.02 -0.12 47 1 0.00 0.00 0.01 0.00 0.01 0.00 0.03 -0.03 0.08 48 1 0.01 0.00 0.00 -0.04 0.03 0.00 0.15 -0.02 0.00 109 110 111 A A A Frequencies -- 1495.0818 1500.8563 1505.4144 Red. masses -- 1.3302 1.0756 1.0881 Frc consts -- 1.7518 1.4275 1.4529 IR Inten -- 4.4126 2.7365 23.4018 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 0.05 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -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 -0.11 0.09 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.08 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.13 -0.07 -0.01 -0.07 0.02 0.00 0.06 -0.02 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.07 -0.06 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.03 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 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.27 -0.17 0.56 0.03 0.03 -0.04 -0.01 -0.01 0.00 45 1 -0.68 0.19 -0.04 0.03 -0.05 -0.01 0.01 0.03 0.01 46 1 0.02 0.03 0.01 0.31 0.38 -0.05 0.20 0.16 -0.57 47 1 -0.03 0.03 -0.04 -0.35 0.36 -0.48 -0.11 0.21 0.33 48 1 -0.04 -0.02 0.00 -0.32 -0.36 -0.08 0.63 -0.16 -0.04 112 113 114 A A A Frequencies -- 1513.7447 1526.3777 1546.8786 Red. masses -- 3.1868 3.2722 6.2936 Frc consts -- 4.3025 4.4918 8.8728 IR Inten -- 2.5899 272.3115 50.0077 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.03 0.06 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 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.13 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.07 0.02 0.00 0.00 0.00 0.13 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.13 -0.06 0.00 0.08 -0.04 0.00 -0.09 0.06 0.00 35 1 0.01 0.00 0.08 -0.06 -0.05 0.05 0.07 0.05 -0.35 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.02 -0.03 0.08 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.31 -0.16 0.07 0.00 0.00 0.00 0.20 -0.10 0.01 39 1 0.16 -0.12 0.26 0.00 0.00 0.00 0.16 -0.12 0.28 40 1 0.38 -0.19 0.07 0.00 0.00 0.00 0.30 -0.16 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.00 42 1 0.01 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 0.14 0.03 0.03 -0.04 45 1 -0.03 0.08 0.02 -0.12 0.01 -0.02 0.03 -0.08 -0.02 46 1 0.15 0.15 -0.22 -0.02 -0.02 0.02 -0.07 -0.06 0.15 47 1 -0.13 0.16 -0.07 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.09 -0.21 -0.05 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.3253 1565.6949 1606.0630 Red. masses -- 3.8627 3.7540 6.8995 Frc consts -- 5.5336 5.4220 10.4856 IR Inten -- 79.4575 12.2625 0.2839 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.15 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.25 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 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 -0.26 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.05 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.45 0.38 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.42 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.02 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 0.15 -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 -0.10 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 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 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 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.9160 1659.9652 1671.6270 Red. masses -- 7.2270 5.7154 7.9042 Frc consts -- 11.5211 9.2789 13.0133 IR Inten -- 16.0046 105.9919 3.6091 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.12 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 -0.29 0.16 0.01 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.06 -0.11 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.03 -0.14 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.07 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.05 0.04 -0.19 43 1 -0.07 0.11 -0.18 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2338.9505 3064.5634 3107.0423 Red. masses -- 12.6834 1.0346 1.0830 Frc consts -- 40.8815 5.7245 6.1599 IR Inten -- 174.9696 25.7574 0.9263 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 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 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.16 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.10 0.07 -0.02 47 1 0.00 0.00 0.00 0.52 0.34 -0.12 -0.06 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3112.4449 3139.5507 3153.4613 Red. masses -- 1.0605 1.1030 1.1034 Frc consts -- 6.0530 6.4054 6.4650 IR Inten -- 16.4338 31.5704 20.0158 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 0.07 0.04 -0.06 -0.06 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.00 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 0.20 -0.14 0.06 -0.05 0.04 -0.01 0.12 -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 0.51 -0.40 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.08 0.22 -0.65 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.19 0.15 -0.05 0.64 -0.45 0.12 47 1 -0.02 -0.01 0.01 -0.61 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.18 0.59 -0.01 -0.16 0.53 127 128 129 A A A Frequencies -- 3171.2811 3207.1179 3215.0973 Red. masses -- 1.1076 1.0885 1.0899 Frc consts -- 6.5629 6.5967 6.6377 IR Inten -- 4.3984 7.3678 3.3647 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 0.73 -0.32 -0.33 -0.04 0.02 0.02 38 1 0.00 0.00 0.00 -0.09 -0.03 0.49 0.01 0.00 -0.04 39 1 0.00 0.00 0.00 0.05 -0.02 -0.02 0.78 -0.32 -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 -0.54 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.09 0.21 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3221.6187 3223.3504 3232.6994 Red. masses -- 1.0893 1.0954 1.0942 Frc consts -- 6.6614 6.7059 6.7371 IR Inten -- 2.6484 7.8476 2.1891 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 -0.42 0.18 0.19 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.85 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.08 -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 -0.18 0.57 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.58 0.45 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3233.6683 3254.0408 3264.7667 Red. masses -- 1.0964 1.0911 1.0963 Frc consts -- 6.7548 6.8072 6.8846 IR Inten -- 0.9530 7.3198 7.9963 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 0.87 0.06 0.45 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.06 0.11 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 -0.23 0.76 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.44 -0.34 0.23 -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 -- 3276.9112 3282.6006 3585.9463 Red. masses -- 1.0995 1.0949 1.0671 Frc consts -- 6.9563 6.9512 8.0845 IR Inten -- 0.1515 6.7908 651.2861 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 0.01 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 -0.14 -0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.60 -0.37 0.68 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 -0.13 -0.45 0.88 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 -- 7945.66392******************** X 0.07996 0.96495 -0.24997 Y -0.51303 0.25485 0.81967 Z 0.85464 0.06270 0.51543 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01090 0.00342 0.00311 Rotational constants (GHZ): 0.22714 0.07127 0.06479 Zero-point vibrational energy 939362.4 (Joules/Mol) 224.51300 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.76 32.76 34.78 46.87 51.38 (Kelvin) 65.76 86.51 98.40 111.30 131.14 153.98 203.53 219.01 229.75 249.76 270.33 291.55 318.95 323.58 363.15 393.16 410.56 415.80 424.70 453.31 491.27 543.39 559.71 570.98 581.62 589.42 629.16 667.79 679.92 691.05 770.66 779.42 816.45 817.83 819.34 837.66 852.09 899.61 914.83 930.01 949.06 959.60 998.09 1007.91 1022.76 1037.22 1059.99 1094.46 1112.00 1112.60 1122.12 1134.66 1188.97 1221.08 1231.95 1233.82 1249.88 1271.63 1285.35 1287.30 1328.45 1354.18 1363.88 1400.51 1406.88 1409.66 1425.18 1455.60 1473.37 1486.78 1493.95 1528.22 1551.43 1589.56 1606.51 1626.95 1648.79 1658.72 1685.08 1697.80 1734.42 1738.21 1765.22 1771.75 1779.95 1788.44 1821.83 1867.88 1890.68 1891.81 1910.03 1924.78 1938.68 1948.81 1953.95 1986.82 1994.63 2019.61 2035.08 2070.93 2086.71 2108.90 2139.50 2151.09 2159.39 2165.95 2177.94 2196.11 2225.61 2243.52 2252.68 2310.76 2366.66 2388.32 2405.10 3365.22 4409.22 4470.34 4478.11 4517.11 4537.12 4562.76 4614.32 4625.80 4635.18 4637.68 4651.13 4652.52 4681.83 4697.27 4714.74 4722.92 5159.37 Zero-point correction= 0.357784 (Hartree/Particle) Thermal correction to Energy= 0.384385 Thermal correction to Enthalpy= 0.385330 Thermal correction to Gibbs Free Energy= 0.297304 Sum of electronic and zero-point Energies= -1795.082633 Sum of electronic and thermal Energies= -1795.056032 Sum of electronic and thermal Enthalpies= -1795.055088 Sum of electronic and thermal Free Energies= -1795.143113 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.206 101.921 185.265 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.970 Vibrational 239.428 95.959 104.181 Vibration 1 0.593 1.986 7.381 Vibration 2 0.593 1.985 6.377 Vibration 3 0.593 1.985 6.258 Vibration 4 0.594 1.983 5.666 Vibration 5 0.594 1.982 5.484 Vibration 6 0.595 1.979 4.995 Vibration 7 0.597 1.973 4.453 Vibration 8 0.598 1.969 4.199 Vibration 9 0.599 1.964 3.957 Vibration 10 0.602 1.955 3.635 Vibration 11 0.606 1.944 3.322 Vibration 12 0.615 1.912 2.784 Vibration 13 0.619 1.900 2.644 Vibration 14 0.622 1.892 2.554 Vibration 15 0.627 1.875 2.396 Vibration 16 0.633 1.856 2.249 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.808 1.945 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.714 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.701 1.501 Vibration 23 0.686 1.694 1.480 Vibration 24 0.689 1.683 1.444 Vibration 25 0.702 1.645 1.336 Vibration 26 0.721 1.593 1.205 Vibration 27 0.748 1.518 1.048 Vibration 28 0.757 1.494 1.004 Vibration 29 0.763 1.477 0.974 Vibration 30 0.769 1.461 0.947 Vibration 31 0.774 1.449 0.928 Vibration 32 0.798 1.389 0.835 Vibration 33 0.822 1.330 0.754 Vibration 34 0.829 1.311 0.730 Vibration 35 0.837 1.294 0.709 Vibration 36 0.891 1.171 0.575 Vibration 37 0.897 1.158 0.562 Vibration 38 0.923 1.102 0.509 Vibration 39 0.924 1.100 0.507 Vibration 40 0.926 1.097 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.177755-136 -136.750178 -314.878922 Total V=0 0.658862D+28 27.818794 64.055141 Vib (Bot) 0.184661-152 -152.733626 -351.682170 Vib (Bot) 1 0.150862D+02 1.178579 2.713778 Vib (Bot) 2 0.909631D+01 0.958865 2.207869 Vib (Bot) 3 0.856712D+01 0.932835 2.147932 Vib (Bot) 4 0.635446D+01 0.803079 1.849157 Vib (Bot) 5 0.579529D+01 0.763075 1.757045 Vib (Bot) 6 0.452457D+01 0.655577 1.509523 Vib (Bot) 7 0.343449D+01 0.535862 1.233869 Vib (Bot) 8 0.301631D+01 0.479476 1.104035 Vib (Bot) 9 0.266331D+01 0.425422 0.979571 Vib (Bot) 10 0.225523D+01 0.353192 0.813254 Vib (Bot) 11 0.191488D+01 0.282141 0.649653 Vib (Bot) 12 0.143680D+01 0.157397 0.362420 Vib (Bot) 13 0.133120D+01 0.124242 0.286078 Vib (Bot) 14 0.126618D+01 0.102496 0.236006 Vib (Bot) 15 0.115952D+01 0.064279 0.148007 Vib (Bot) 16 0.106603D+01 0.027768 0.063938 Vib (Bot) 17 0.982989D+00 -0.007451 -0.017158 Vib (Bot) 18 0.891669D+00 -0.049796 -0.114660 Vib (Bot) 19 0.877686D+00 -0.056661 -0.130466 Vib (Bot) 20 0.772369D+00 -0.112175 -0.258292 Vib (Bot) 21 0.706054D+00 -0.151162 -0.348063 Vib (Bot) 22 0.671847D+00 -0.172729 -0.397724 Vib (Bot) 23 0.662079D+00 -0.179090 -0.412371 Vib (Bot) 24 0.645999D+00 -0.189768 -0.436957 Vib (Bot) 25 0.598388D+00 -0.223017 -0.513515 Vib (Bot) 26 0.543317D+00 -0.264947 -0.610063 Vib (Bot) 27 0.479511D+00 -0.319202 -0.734989 Vib (Bot) 28 0.461822D+00 -0.335526 -0.772576 Vib (Bot) 29 0.450160D+00 -0.346633 -0.798152 Vib (Bot) 30 0.439530D+00 -0.357011 -0.822048 Vib (Bot) 31 0.431974D+00 -0.364543 -0.839391 Vib (Bot) 32 0.396180D+00 -0.402108 -0.925887 Vib (Bot) 33 0.365204D+00 -0.437464 -1.007299 Vib (Bot) 34 0.356161D+00 -0.448354 -1.032373 Vib (Bot) 35 0.348117D+00 -0.458275 -1.055218 Vib (Bot) 36 0.297008D+00 -0.527231 -1.213995 Vib (Bot) 37 0.291986D+00 -0.534638 -1.231050 Vib (Bot) 38 0.271896D+00 -0.565597 -1.302334 Vib (Bot) 39 0.271179D+00 -0.566743 -1.304975 Vib (Bot) 40 0.270404D+00 -0.567987 -1.307839 Vib (Bot) 41 0.261154D+00 -0.583104 -1.342647 Vib (Bot) 42 0.254141D+00 -0.594924 -1.369864 Vib (V=0) 0.684458D+12 11.835347 27.251894 Vib (V=0) 1 0.155944D+02 1.192970 2.746915 Vib (V=0) 2 0.961004D+01 0.982725 2.262808 Vib (V=0) 3 0.908170D+01 0.958167 2.206262 Vib (V=0) 4 0.687410D+01 0.837216 1.927761 Vib (V=0) 5 0.631682D+01 0.800498 1.843215 Vib (V=0) 6 0.505211D+01 0.703473 1.619807 Vib (V=0) 7 0.397070D+01 0.598867 1.378941 Vib (V=0) 8 0.355747D+01 0.551142 1.269050 Vib (V=0) 9 0.320984D+01 0.506484 1.166222 Vib (V=0) 10 0.281000D+01 0.448706 1.033183 Vib (V=0) 11 0.247908D+01 0.394290 0.907887 Vib (V=0) 12 0.202132D+01 0.305634 0.703749 Vib (V=0) 13 0.192200D+01 0.283753 0.653366 Vib (V=0) 14 0.186133D+01 0.269823 0.621291 Vib (V=0) 15 0.176273D+01 0.246186 0.566864 Vib (V=0) 16 0.167746D+01 0.224652 0.517281 Vib (V=0) 17 0.160284D+01 0.204892 0.471780 Vib (V=0) 18 0.152229D+01 0.182497 0.420215 Vib (V=0) 19 0.151012D+01 0.179010 0.412186 Vib (V=0) 20 0.142008D+01 0.152314 0.350716 Vib (V=0) 21 0.136517D+01 0.135186 0.311276 Vib (V=0) 22 0.133748D+01 0.126288 0.290790 Vib (V=0) 23 0.132967D+01 0.123743 0.284929 Vib (V=0) 24 0.131689D+01 0.119551 0.275276 Vib (V=0) 25 0.127979D+01 0.107138 0.246694 Vib (V=0) 26 0.123837D+01 0.092851 0.213798 Vib (V=0) 27 0.119277D+01 0.076557 0.176278 Vib (V=0) 28 0.118065D+01 0.072120 0.166062 Vib (V=0) 29 0.117279D+01 0.069220 0.159384 Vib (V=0) 30 0.116572D+01 0.066595 0.153341 Vib (V=0) 31 0.116076D+01 0.064742 0.149073 Vib (V=0) 32 0.113793D+01 0.056117 0.129213 Vib (V=0) 33 0.111917D+01 0.048897 0.112589 Vib (V=0) 34 0.111388D+01 0.046839 0.107851 Vib (V=0) 35 0.110925D+01 0.045029 0.103684 Vib (V=0) 36 0.108156D+01 0.034051 0.078406 Vib (V=0) 37 0.107901D+01 0.033027 0.076046 Vib (V=0) 38 0.106915D+01 0.029037 0.066861 Vib (V=0) 39 0.106880D+01 0.028898 0.066540 Vib (V=0) 40 0.106843D+01 0.028748 0.066195 Vib (V=0) 41 0.106409D+01 0.026980 0.062123 Vib (V=0) 42 0.106088D+01 0.025667 0.059100 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.267980D+08 7.428103 17.103839 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000037 0.000001278 0.000000661 2 9 0.000000411 0.000001439 0.000000878 3 9 -0.000000888 -0.000000049 -0.000000334 4 8 -0.000000282 -0.000000176 -0.000000180 5 7 0.000001105 -0.000000275 0.000000261 6 7 0.000001195 -0.000000909 -0.000000021 7 7 0.000001623 -0.000000898 0.000000109 8 7 -0.000000267 0.000000198 0.000000027 9 7 -0.000000424 -0.000002533 -0.000001431 10 6 0.000001486 -0.000001210 -0.000000114 11 6 0.000001423 -0.000000319 0.000000288 12 6 0.000000791 0.000000251 0.000000397 13 6 0.000000009 0.000000342 0.000000199 14 6 -0.000000331 0.000000912 0.000000354 15 6 -0.000001081 0.000001045 0.000000157 16 6 -0.000000220 0.000000765 0.000000286 17 6 0.000000065 0.000000713 0.000000363 18 6 -0.000000129 0.000000154 0.000000076 19 6 -0.000000397 -0.000002062 -0.000001201 20 6 -0.000000208 -0.000000396 -0.000000312 21 6 0.000000074 -0.000000505 -0.000000248 22 6 0.000000011 -0.000001052 -0.000000518 23 6 -0.000000312 -0.000001513 -0.000000886 24 6 -0.000000606 -0.000001402 -0.000000953 25 6 -0.000000534 -0.000000864 -0.000000609 26 6 -0.000000143 0.000000555 0.000000223 27 6 -0.000000461 0.000000165 -0.000000063 28 6 -0.000000550 0.000000325 -0.000000047 29 6 -0.000000381 0.000000851 0.000000318 30 6 -0.000000032 0.000001223 0.000000628 31 6 0.000000096 0.000001078 0.000000557 32 1 0.000001642 -0.000001728 -0.000000304 33 1 0.000001401 0.000000090 0.000000541 34 1 -0.000000261 -0.000000243 -0.000000227 35 1 -0.000000096 0.000001323 0.000000647 36 1 0.000000146 0.000000818 0.000000474 37 1 0.000000347 -0.000000171 0.000000037 38 1 0.000000228 -0.000001131 -0.000000498 39 1 -0.000000864 -0.000001753 -0.000001193 40 1 -0.000000748 -0.000000785 -0.000000660 41 1 -0.000000623 -0.000000252 -0.000000344 42 1 -0.000000449 0.000000951 0.000000327 43 1 0.000000153 0.000001634 0.000000893 44 1 0.000000997 0.000000658 0.000000687 45 1 0.000000858 0.000000147 0.000000383 46 1 -0.000001320 0.000000646 -0.000000132 47 1 -0.000001305 0.000001434 0.000000278 48 1 -0.000001185 0.000001229 0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002533 RMS 0.000000798 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 0.000000036 RMS 0.000000008 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 --- 0.00144 0.00220 0.00227 0.00307 0.00400 Eigenvalues --- 0.00729 0.00842 0.00992 0.01442 0.01550 Eigenvalues --- 0.01581 0.01623 0.01712 0.01747 0.01838 Eigenvalues --- 0.01884 0.02009 0.02165 0.02215 0.02308 Eigenvalues --- 0.02346 0.02364 0.02398 0.02520 0.02533 Eigenvalues --- 0.02696 0.02723 0.02864 0.02876 0.03244 Eigenvalues --- 0.03644 0.03696 0.03796 0.04325 0.04397 Eigenvalues --- 0.04628 0.04651 0.04774 0.04874 0.05137 Eigenvalues --- 0.05346 0.05801 0.06276 0.06529 0.07260 Eigenvalues --- 0.07668 0.07924 0.07940 0.08411 0.09566 Eigenvalues --- 0.10335 0.10679 0.11187 0.11423 0.11559 Eigenvalues --- 0.11697 0.11930 0.12032 0.12033 0.12261 Eigenvalues --- 0.12864 0.13772 0.14798 0.15467 0.15757 Eigenvalues --- 0.16260 0.17375 0.17464 0.17716 0.17961 Eigenvalues --- 0.18343 0.18802 0.19151 0.19175 0.19421 Eigenvalues --- 0.19578 0.19770 0.19860 0.20962 0.21493 Eigenvalues --- 0.21985 0.22464 0.22683 0.23388 0.23639 Eigenvalues --- 0.25197 0.26154 0.26255 0.27168 0.27711 Eigenvalues --- 0.29061 0.29435 0.30037 0.30539 0.33490 Eigenvalues --- 0.33696 0.34030 0.34227 0.34459 0.34511 Eigenvalues --- 0.34788 0.35040 0.35083 0.35480 0.36043 Eigenvalues --- 0.36372 0.36587 0.36600 0.36815 0.36836 Eigenvalues --- 0.37214 0.37226 0.37577 0.37693 0.37926 Eigenvalues --- 0.38077 0.38336 0.40135 0.41061 0.41750 Eigenvalues --- 0.42357 0.42900 0.43298 0.44897 0.45892 Eigenvalues --- 0.46430 0.46683 0.47213 0.47442 0.47815 Eigenvalues --- 0.48181 0.49433 0.51423 0.51852 0.52568 Eigenvalues --- 0.56719 0.60253 1.23716 Angle between quadratic step and forces= 77.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000346 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 3.31354 0.00000 0.00000 0.00000 0.00000 3.31354 R2 3.26367 0.00000 0.00000 0.00000 0.00000 3.26367 R3 2.57846 0.00000 0.00000 0.00000 0.00000 2.57846 R4 2.55515 0.00000 0.00000 0.00000 0.00000 2.55515 R5 2.67027 0.00000 0.00000 0.00000 0.00000 2.67027 R6 1.84792 0.00000 0.00000 0.00000 0.00000 1.84791 R7 2.57329 0.00000 0.00000 0.00000 0.00000 2.57329 R8 2.55362 0.00000 0.00000 0.00000 0.00000 2.55362 R9 2.74711 0.00000 0.00000 0.00000 0.00000 2.74711 R10 2.50378 0.00000 0.00000 0.00000 0.00000 2.50378 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50407 0.00000 0.00000 0.00000 0.00000 2.50407 R13 2.46751 0.00000 0.00000 0.00000 0.00000 2.46751 R14 2.61973 0.00000 0.00000 0.00000 0.00000 2.61973 R15 2.19984 0.00000 0.00000 0.00000 0.00000 2.19984 R16 2.04376 0.00000 0.00000 0.00000 0.00000 2.04376 R17 2.04192 0.00000 0.00000 0.00000 0.00000 2.04192 R18 2.95371 0.00000 0.00000 0.00000 0.00000 2.95371 R19 2.06085 0.00000 0.00000 0.00000 0.00000 2.06085 R20 2.06015 0.00000 0.00000 0.00000 0.00000 2.06015 R21 2.97935 0.00000 0.00000 0.00000 0.00000 2.97935 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91586 0.00000 0.00000 0.00000 0.00000 2.91586 R24 2.85509 0.00000 0.00000 0.00000 0.00000 2.85509 R25 2.06471 0.00000 0.00000 0.00000 0.00000 2.06471 R26 2.06379 0.00000 0.00000 0.00000 0.00000 2.06379 R27 2.06564 0.00000 0.00000 0.00000 0.00000 2.06564 R28 2.06419 0.00000 0.00000 0.00000 0.00000 2.06419 R29 2.59491 0.00000 0.00000 0.00000 0.00000 2.59491 R30 2.04047 0.00000 0.00000 0.00000 0.00000 2.04047 R31 2.78511 0.00000 0.00000 0.00000 0.00000 2.78511 R32 2.70645 0.00000 0.00000 0.00000 0.00000 2.70645 R33 2.65818 0.00000 0.00000 0.00000 0.00000 2.65818 R34 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R35 2.62256 0.00000 0.00000 0.00000 0.00000 2.62256 R36 2.04947 0.00000 0.00000 0.00000 0.00000 2.04947 R37 2.65723 0.00000 0.00000 0.00000 0.00000 2.65723 R38 2.04904 0.00000 0.00000 0.00000 0.00000 2.04904 R39 2.65512 0.00000 0.00000 0.00000 0.00000 2.65512 R40 2.62482 0.00000 0.00000 0.00000 0.00000 2.62482 R41 2.04925 0.00000 0.00000 0.00000 0.00000 2.04925 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64469 0.00000 0.00000 0.00000 0.00000 2.64469 R44 2.64431 0.00000 0.00000 0.00000 0.00000 2.64431 R45 2.62520 0.00000 0.00000 0.00000 0.00000 2.62520 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62457 0.00000 0.00000 0.00000 0.00000 2.62457 R48 2.63518 0.00000 0.00000 0.00000 0.00000 2.63518 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62295 0.00000 0.00000 0.00000 0.00000 2.62295 R51 2.04851 0.00000 0.00000 0.00000 0.00000 2.04851 A1 1.55894 0.00000 0.00000 0.00000 0.00000 1.55894 A2 1.86275 0.00000 0.00000 0.00000 0.00000 1.86275 A3 1.90945 0.00000 0.00000 0.00000 0.00000 1.90945 A4 2.11110 0.00000 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Job cpu time: 0 days 8 hours 52 minutes 53.0 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 07:05:03 2023.