Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_opt_acetone.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-29085.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= 29087. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=acetone) ---------------------------------------------------------------------- 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=19,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.01066 SCF Done: E(RB3LYP) = -1795.44309546 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93091 -24.72269 -24.71214 -19.15413 -14.42669 Alpha occ. eigenvalues -- -14.36199 -14.35741 -14.34484 -14.33065 -10.28388 Alpha occ. eigenvalues -- -10.28004 -10.27721 -10.27337 -10.25685 -10.24548 Alpha occ. eigenvalues -- -10.24144 -10.24038 -10.24011 -10.23633 -10.23391 Alpha occ. eigenvalues -- -10.22699 -10.22261 -10.22099 -10.21845 -10.21791 Alpha occ. eigenvalues -- -10.21192 -10.21134 -10.20964 -10.20852 -10.20606 Alpha occ. eigenvalues -- -10.18644 -7.99204 -5.95587 -5.95223 -5.94940 Alpha occ. eigenvalues -- -1.22943 -1.22456 -1.08077 -1.03924 -0.98397 Alpha occ. eigenvalues -- -0.91619 -0.90879 -0.88123 -0.87953 -0.84712 Alpha occ. eigenvalues -- -0.82680 -0.81464 -0.80212 -0.77907 -0.76851 Alpha occ. eigenvalues -- -0.75890 -0.74280 -0.73385 -0.67740 -0.66338 Alpha occ. eigenvalues -- -0.64782 -0.63504 -0.63017 -0.62723 -0.60813 Alpha occ. eigenvalues -- -0.59749 -0.59422 -0.56407 -0.56200 -0.54508 Alpha occ. eigenvalues -- -0.53973 -0.53684 -0.52351 -0.51688 -0.50055 Alpha occ. eigenvalues -- -0.49242 -0.48199 -0.47821 -0.47263 -0.46533 Alpha occ. eigenvalues -- -0.46367 -0.46166 -0.45209 -0.44495 -0.44260 Alpha occ. eigenvalues -- -0.43893 -0.43499 -0.43245 -0.42821 -0.42557 Alpha occ. eigenvalues -- -0.41925 -0.41046 -0.40473 -0.40301 -0.38630 Alpha occ. eigenvalues -- -0.38511 -0.38079 -0.38022 -0.37377 -0.36999 Alpha occ. eigenvalues -- -0.36543 -0.35865 -0.35468 -0.35064 -0.34364 Alpha occ. eigenvalues -- -0.33869 -0.33510 -0.30353 -0.30291 -0.29260 Alpha occ. eigenvalues -- -0.28838 -0.28697 -0.28462 -0.27369 -0.26866 Alpha occ. eigenvalues -- -0.26331 -0.24603 -0.23521 Alpha virt. eigenvalues -- -0.06832 -0.03800 -0.02527 -0.01919 -0.00623 Alpha virt. eigenvalues -- 0.00269 0.00590 0.02696 0.02868 0.04832 Alpha virt. eigenvalues -- 0.07447 0.08086 0.09260 0.09743 0.10046 Alpha virt. eigenvalues -- 0.11358 0.11845 0.12611 0.12805 0.13411 Alpha virt. eigenvalues -- 0.14338 0.14413 0.14675 0.15076 0.16073 Alpha virt. eigenvalues -- 0.16149 0.16532 0.17053 0.17160 0.17285 Alpha virt. eigenvalues -- 0.17737 0.18697 0.19082 0.19847 0.20486 Alpha virt. eigenvalues -- 0.21785 0.22055 0.22214 0.22728 0.23914 Alpha virt. eigenvalues -- 0.24219 0.25033 0.25822 0.26066 0.26983 Alpha virt. eigenvalues -- 0.28089 0.29414 0.29515 0.30344 0.30930 Alpha virt. eigenvalues -- 0.32005 0.32377 0.33215 0.34075 0.35586 Alpha virt. eigenvalues -- 0.36178 0.37787 0.38150 0.38983 0.39471 Alpha virt. eigenvalues -- 0.41896 0.42633 0.43600 0.45748 0.46974 Alpha virt. eigenvalues -- 0.47799 0.48375 0.48996 0.49684 0.50278 Alpha virt. eigenvalues -- 0.50727 0.51686 0.52086 0.52272 0.52838 Alpha virt. eigenvalues -- 0.53538 0.53663 0.54100 0.54847 0.55096 Alpha virt. eigenvalues -- 0.55591 0.56038 0.56332 0.57165 0.57329 Alpha virt. eigenvalues -- 0.57564 0.57757 0.58013 0.58638 0.58941 Alpha virt. eigenvalues -- 0.59028 0.59553 0.59768 0.60789 0.61268 Alpha virt. eigenvalues -- 0.62144 0.62436 0.63350 0.64230 0.64450 Alpha virt. eigenvalues -- 0.64726 0.64854 0.65130 0.66153 0.66972 Alpha virt. eigenvalues -- 0.68674 0.69060 0.69559 0.70321 0.71175 Alpha virt. eigenvalues -- 0.71424 0.72622 0.73088 0.74263 0.75423 Alpha virt. eigenvalues -- 0.76141 0.76308 0.77090 0.77201 0.77523 Alpha virt. eigenvalues -- 0.78243 0.78485 0.78615 0.79158 0.80349 Alpha virt. eigenvalues -- 0.80682 0.80900 0.81198 0.81638 0.82716 Alpha virt. eigenvalues -- 0.82771 0.83065 0.83752 0.84462 0.85135 Alpha virt. eigenvalues -- 0.85462 0.85959 0.86521 0.86875 0.87338 Alpha virt. eigenvalues -- 0.87716 0.88149 0.88913 0.89430 0.90504 Alpha virt. eigenvalues -- 0.91197 0.91325 0.92571 0.92828 0.93338 Alpha virt. eigenvalues -- 0.94355 0.95185 0.95565 0.96774 0.97224 Alpha virt. eigenvalues -- 0.98657 0.99109 1.00339 1.00924 1.01238 Alpha virt. eigenvalues -- 1.01798 1.03683 1.05637 1.07256 1.08457 Alpha virt. eigenvalues -- 1.09520 1.09974 1.10218 1.10804 1.12032 Alpha virt. eigenvalues -- 1.12917 1.13664 1.15406 1.15995 1.16646 Alpha virt. eigenvalues -- 1.18339 1.18988 1.19633 1.19948 1.21361 Alpha virt. eigenvalues -- 1.22028 1.22552 1.23817 1.26160 1.26803 Alpha virt. eigenvalues -- 1.27032 1.27639 1.28254 1.29741 1.30909 Alpha virt. eigenvalues -- 1.32598 1.32990 1.33582 1.34801 1.34943 Alpha virt. eigenvalues -- 1.35802 1.36112 1.36813 1.37392 1.37770 Alpha virt. eigenvalues -- 1.37956 1.38682 1.39666 1.39856 1.41551 Alpha virt. eigenvalues -- 1.42282 1.42662 1.43338 1.45003 1.45983 Alpha virt. eigenvalues -- 1.46311 1.47614 1.48670 1.49111 1.49591 Alpha virt. eigenvalues -- 1.50226 1.51297 1.52128 1.52607 1.53507 Alpha virt. eigenvalues -- 1.54542 1.56472 1.58366 1.59744 1.61591 Alpha virt. eigenvalues -- 1.63031 1.65468 1.66129 1.67208 1.68644 Alpha virt. eigenvalues -- 1.69107 1.72296 1.73916 1.74189 1.75157 Alpha virt. eigenvalues -- 1.76050 1.76664 1.76999 1.77978 1.78702 Alpha virt. eigenvalues -- 1.79493 1.79592 1.81121 1.81310 1.82044 Alpha virt. eigenvalues -- 1.82451 1.83311 1.83705 1.85062 1.85635 Alpha virt. eigenvalues -- 1.86156 1.87345 1.87735 1.88777 1.89857 Alpha virt. eigenvalues -- 1.90903 1.91020 1.92025 1.92472 1.92733 Alpha virt. eigenvalues -- 1.93088 1.93208 1.93640 1.94216 1.95510 Alpha virt. eigenvalues -- 1.95628 1.96035 1.96412 1.97231 1.97512 Alpha virt. eigenvalues -- 1.99443 2.00088 2.01567 2.01877 2.03945 Alpha virt. eigenvalues -- 2.04439 2.05530 2.05803 2.06078 2.06918 Alpha virt. eigenvalues -- 2.08407 2.08875 2.09577 2.10335 2.10528 Alpha virt. eigenvalues -- 2.10917 2.12584 2.13229 2.14184 2.14960 Alpha virt. eigenvalues -- 2.15654 2.17012 2.19987 2.21057 2.21919 Alpha virt. eigenvalues -- 2.22234 2.23379 2.23581 2.25408 2.25860 Alpha virt. eigenvalues -- 2.26507 2.27200 2.27985 2.28731 2.29218 Alpha virt. eigenvalues -- 2.29772 2.31200 2.31515 2.31876 2.32553 Alpha virt. eigenvalues -- 2.33720 2.34136 2.35198 2.35503 2.36252 Alpha virt. eigenvalues -- 2.38364 2.38675 2.39371 2.39642 2.40140 Alpha virt. eigenvalues -- 2.40424 2.41977 2.43242 2.44118 2.45216 Alpha virt. eigenvalues -- 2.46469 2.47938 2.48236 2.48845 2.49350 Alpha virt. eigenvalues -- 2.49738 2.50520 2.50783 2.52452 2.53171 Alpha virt. eigenvalues -- 2.54741 2.56228 2.56702 2.56958 2.58126 Alpha virt. eigenvalues -- 2.58349 2.59095 2.60482 2.61363 2.62006 Alpha virt. eigenvalues -- 2.62461 2.63807 2.64154 2.64543 2.65119 Alpha virt. eigenvalues -- 2.65341 2.67822 2.68042 2.69093 2.69451 Alpha virt. eigenvalues -- 2.70641 2.72198 2.73510 2.74494 2.74693 Alpha virt. eigenvalues -- 2.76238 2.77418 2.78716 2.80149 2.81161 Alpha virt. eigenvalues -- 2.81833 2.82780 2.83547 2.85513 2.87240 Alpha virt. eigenvalues -- 2.88266 2.89797 2.90500 2.92013 2.93099 Alpha virt. eigenvalues -- 2.94932 2.96087 3.00715 3.02486 3.04614 Alpha virt. eigenvalues -- 3.04676 3.05511 3.06742 3.07585 3.11258 Alpha virt. eigenvalues -- 3.12697 3.16475 3.16744 3.18510 3.20130 Alpha virt. eigenvalues -- 3.21825 3.24332 3.25148 3.28315 3.32127 Alpha virt. eigenvalues -- 3.34948 3.35232 3.37488 3.38599 3.44708 Alpha virt. eigenvalues -- 3.45815 3.46580 3.47160 3.48257 3.50114 Alpha virt. eigenvalues -- 3.51166 3.55323 3.56882 3.75539 3.77634 Alpha virt. eigenvalues -- 3.82002 3.94015 4.01427 4.03573 4.03869 Alpha virt. eigenvalues -- 4.07850 4.09391 4.11107 4.13030 4.13850 Alpha virt. eigenvalues -- 4.16785 4.20103 4.22278 4.24752 4.29268 Alpha virt. eigenvalues -- 4.31648 4.35913 4.38277 4.41180 4.42341 Alpha virt. eigenvalues -- 4.43047 4.45491 4.50936 4.61648 4.62502 Alpha virt. eigenvalues -- 4.65979 4.73563 4.83677 4.89095 5.26290 Alpha virt. eigenvalues -- 5.69595 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.340677 -0.000065 0.000000 -0.000382 -0.000006 -0.000003 2 F -0.000065 9.101803 0.000000 0.000017 -0.000012 -0.000001 3 F 0.000000 0.000000 9.090392 0.000000 0.000000 0.000000 4 O -0.000382 0.000017 0.000000 8.234361 -0.002241 0.002878 5 N -0.000006 -0.000012 0.000000 -0.002241 6.671688 0.287142 6 N -0.000003 -0.000001 0.000000 0.002878 0.287142 6.795814 7 N 0.000000 0.000000 0.000000 -0.000049 -0.075044 -0.065401 8 N -0.081033 0.000000 0.000000 -0.014147 -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 0.000306 -0.110965 0.465614 11 C 0.000000 -0.000013 0.000000 0.000631 0.386249 -0.101676 12 C 0.001223 -0.006753 0.000000 -0.056277 0.251240 -0.050761 13 C 0.001302 0.001565 -0.000029 0.225588 -0.048092 -0.002255 14 C -0.054828 -0.007212 0.000000 -0.044945 0.003519 0.000008 15 C 0.000493 -0.000124 0.000000 -0.005900 -0.000079 0.000000 16 C 0.298375 0.000254 0.000000 -0.009575 0.000098 -0.000044 17 C 0.306233 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075130 0.000000 0.000000 0.000427 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004045 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000272 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000192 -0.059669 0.003453 -0.045629 -0.003437 -0.000051 27 C 0.000003 0.002800 -0.038812 -0.008147 0.000917 0.000021 28 C 0.000000 -0.000045 0.289773 0.000740 -0.000009 0.000001 29 C 0.000000 0.002827 -0.043778 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042428 0.003255 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278611 0.000107 0.002938 -0.000946 -0.000014 32 H 0.000000 0.000000 0.000000 0.000003 0.005632 -0.049149 33 H 0.000000 -0.000064 0.000000 0.000023 -0.043033 0.003729 34 H 0.001035 0.000001 0.000000 0.278279 -0.000777 0.003282 35 H -0.002064 0.016425 0.000000 0.003516 0.000008 -0.000002 36 H -0.029861 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000047 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000104 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000851 0.016887 -0.000025 0.000004 42 H 0.000000 -0.000019 -0.001096 0.000000 0.000000 0.000000 43 H 0.000000 0.000022 -0.000018 0.000000 0.000000 0.000000 44 H 0.000109 0.015253 0.000000 0.003276 -0.031486 0.003033 45 H -0.000659 0.000122 0.000000 -0.002178 -0.033611 0.005034 46 H 0.000127 -0.000005 0.000000 0.011789 -0.000001 0.000000 47 H 0.003017 -0.000002 0.000000 0.000164 0.000001 0.000000 48 H -0.000253 0.000045 0.000000 0.000035 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081033 0.000000 0.000000 0.000000 0.001223 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006753 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000049 -0.014147 0.000000 0.000306 0.000631 -0.056277 5 N -0.075044 -0.000020 0.000000 -0.110965 0.386249 0.251240 6 N -0.065401 -0.000041 0.000000 0.465614 -0.101676 -0.050761 7 N 6.752650 0.000000 0.000000 0.451815 0.506205 0.005808 8 N 0.000000 6.962992 0.000000 0.000000 -0.000003 -0.005122 9 N 0.000000 0.000000 6.732160 0.000000 0.000000 0.000000 10 C 0.451815 0.000000 0.000000 4.689757 -0.116057 0.008088 11 C 0.506205 -0.000003 0.000000 -0.116057 4.685144 -0.036833 12 C 0.005808 -0.005122 0.000000 0.008088 -0.036833 5.035933 13 C -0.000001 -0.003310 0.000000 0.000278 -0.003518 0.330270 14 C 0.000000 -0.056970 0.000000 0.000005 0.000103 -0.062248 15 C 0.000000 -0.005220 0.000000 0.000000 0.000000 0.004653 16 C 0.000000 0.405527 0.000000 0.000001 -0.000009 -0.007873 17 C 0.000000 -0.099120 0.000000 0.000000 0.000000 -0.000061 18 C 0.000000 0.399805 0.000000 0.000000 0.000000 0.000011 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.558524 -0.022673 -0.000012 0.000000 -0.000006 45 H 0.000000 -0.022673 0.554081 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000012 -0.000009 0.574118 -0.028495 -0.026989 47 H 0.000000 0.000000 -0.000003 -0.028495 0.583480 -0.027671 48 H -0.000001 -0.000006 -0.000005 -0.026989 -0.027671 0.577598 Mulliken charges: 1 1 S 0.287510 2 F -0.303319 3 F -0.302396 4 O -0.592360 5 N -0.256714 6 N -0.297154 7 N -0.501350 8 N -0.516749 9 N -0.530160 10 C 0.207751 11 C 0.280121 12 C -0.075468 13 C 0.269689 14 C -0.118121 15 C -0.311221 16 C 0.087067 17 C -0.342119 18 C 0.265577 19 C 0.255802 20 C 0.101660 21 C -0.132701 22 C -0.091576 23 C 0.093785 24 C -0.087937 25 C -0.122755 26 C -0.001984 27 C -0.163437 28 C 0.354097 29 C -0.145195 30 C -0.136903 31 C 0.311699 32 H 0.128136 33 H 0.155229 34 H 0.336071 35 H 0.132857 36 H 0.170872 37 H 0.121933 38 H 0.132955 39 H 0.132154 40 H 0.128241 41 H 0.136504 42 H 0.130523 43 H 0.133359 44 H 0.151397 45 H 0.151652 46 H 0.127515 47 H 0.121358 48 H 0.124105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.287510 2 F -0.303319 3 F -0.302396 4 O -0.256289 5 N -0.256714 6 N -0.297154 7 N -0.501350 8 N -0.516749 9 N -0.530160 10 C 0.335887 11 C 0.435350 12 C 0.227582 13 C 0.269689 14 C 0.014735 15 C 0.061758 16 C 0.087067 17 C -0.171248 18 C 0.265577 19 C 0.255802 20 C 0.101660 21 C -0.010768 22 C 0.041379 23 C 0.093785 24 C 0.044216 25 C 0.005486 26 C -0.001984 27 C -0.026933 28 C 0.354097 29 C -0.014672 30 C -0.003544 31 C 0.311699 Electronic spatial extent (au): = 100097.9726 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8582 Y= 0.9815 Z= -3.3017 Tot= 11.3914 Quadrupole moment (field-independent basis, Debye-Ang): XX= -200.0605 YY= -188.1825 ZZ= -233.3751 XY= -87.9223 XZ= -83.2392 YZ= -7.1828 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1455 YY= 19.0235 ZZ= -26.1690 XY= -87.9223 XZ= -83.2392 YZ= -7.1828 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -289.7531 YYY= -4967.2100 ZZZ= -3903.8103 XYY= -914.8393 XXY= -1669.6563 XXZ= -1206.0802 XZZ= -942.2519 YZZ= -1559.3160 YYZ= -1186.6058 XYZ= -511.8513 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4113.3883 YYYY= -91496.6888 ZZZZ= -59069.3151 XXXY= -2140.0633 XXXZ= -2768.1944 YYYX= -10801.5757 YYYZ= -26761.0357 ZZZX= -11900.4786 ZZZY= -23907.2724 XXYY= -16064.2936 XXZZ= -10846.0678 YYZZ= -21597.4488 XXYZ= -8411.0128 YYXZ= -4567.1961 ZZXY= -5017.3739 N-N= 3.103109969453D+03 E-N=-1.040703640986D+04 KE= 1.781552968078D+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 0.001217509 -0.000651713 0.000667418 2 9 0.001366854 -0.000535027 -0.000312939 3 9 0.002921065 -0.000912995 -0.001571951 4 8 0.002424244 -0.000871266 0.003801987 5 7 0.001696327 0.001896273 -0.001674140 6 7 0.000399516 0.001377243 -0.001451701 7 7 0.002593223 -0.000074559 0.001330799 8 7 0.002176479 0.000105191 -0.000673116 9 7 0.001167763 -0.000624718 0.000988675 10 6 0.003361602 0.000225388 0.002092880 11 6 -0.005578196 -0.002233914 -0.001032179 12 6 -0.003103236 -0.000673120 0.000033650 13 6 -0.001909913 0.000475071 -0.000669303 14 6 -0.000279824 0.000282065 -0.000053204 15 6 0.000047347 -0.000153310 -0.000568305 16 6 -0.001786742 0.000656476 0.000128772 17 6 -0.000486924 -0.000122947 0.000434103 18 6 -0.000500687 0.000371563 -0.000173343 19 6 -0.001791156 0.001023164 -0.001662864 20 6 -0.000290472 -0.000044440 -0.000218191 21 6 -0.001037894 0.000533342 0.001123024 22 6 -0.000447647 -0.000037862 0.001674210 23 6 -0.000331390 0.000176877 -0.000221110 24 6 0.001751764 -0.000526788 -0.001009044 25 6 0.000746462 -0.000125372 -0.000417339 26 6 -0.000114503 0.000226935 0.000201664 27 6 0.000790637 0.000049090 -0.000399390 28 6 -0.003798827 0.001135928 0.002227025 29 6 0.000463083 -0.000000093 -0.000638454 30 6 -0.000316821 0.000172942 -0.000083090 31 6 -0.000883696 0.000340626 0.000196043 32 1 -0.000010034 -0.000044304 0.000075290 33 1 -0.000077354 -0.000379804 0.000681431 34 1 -0.001217575 -0.000412066 -0.002349029 35 1 0.000700132 -0.000336267 0.000188330 36 1 -0.000127043 0.000258671 -0.000400553 37 1 0.000676434 -0.000474080 -0.000083254 38 1 -0.000402077 0.000228719 -0.000562670 39 1 -0.000473412 0.000170600 -0.000262159 40 1 0.000185663 -0.000311541 0.000432720 41 1 -0.000305589 -0.000058649 -0.000394079 42 1 -0.000398786 0.000018384 0.000375489 43 1 0.000541850 -0.000269698 -0.000013726 44 1 0.000644497 -0.000593860 0.000385101 45 1 -0.000393988 0.000172999 -0.000705898 46 1 -0.000465902 0.000064775 0.000040467 47 1 0.000839019 0.000761388 -0.000113012 48 1 -0.000181781 -0.000255317 0.000634967 ------------------------------------------------------------------- Cartesian Forces: Max 0.005578196 RMS 0.001167117 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 0.004614726 RMS 0.000714419 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=-7.99349707D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05132064 RMS(Int)= 0.00063842 Iteration 2 RMS(Cart)= 0.00103358 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000843 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00058 0.00000 -0.00198 -0.00198 3.31827 R2 3.26605 -0.00095 0.00000 -0.00304 -0.00305 3.26301 R3 2.58080 -0.00142 0.00000 -0.00273 -0.00273 2.57807 R4 2.54733 0.00343 0.00000 0.00617 0.00617 2.55350 R5 2.66511 0.00196 0.00000 0.00445 0.00445 2.66956 R6 1.84942 -0.00187 0.00000 -0.00361 -0.00361 1.84582 R7 2.57336 0.00144 0.00000 0.00238 0.00238 2.57574 R8 2.55869 -0.00274 0.00000 -0.00528 -0.00528 2.55341 R9 2.73958 0.00243 0.00000 0.00634 0.00634 2.74592 R10 2.50245 0.00042 0.00000 0.00072 0.00073 2.50317 R11 2.57662 0.00028 0.00000 0.00089 0.00089 2.57752 R12 2.49712 0.00461 0.00000 0.00765 0.00764 2.50476 R13 2.46442 0.00078 0.00000 0.00123 0.00123 2.46565 R14 2.61908 0.00049 0.00000 0.00110 0.00110 2.62018 R15 2.19877 0.00165 0.00000 0.00131 0.00131 2.20008 R16 2.04412 0.00003 0.00000 0.00007 0.00007 2.04419 R17 2.04361 -0.00060 0.00000 -0.00168 -0.00168 2.04193 R18 2.95592 -0.00041 0.00000 -0.00154 -0.00154 2.95438 R19 2.06339 -0.00095 0.00000 -0.00273 -0.00273 2.06066 R20 2.06193 -0.00066 0.00000 -0.00188 -0.00188 2.06005 R21 2.98092 -0.00131 0.00000 -0.00512 -0.00512 2.97579 R22 2.89483 0.00046 0.00000 0.00157 0.00157 2.89640 R23 2.91667 -0.00033 0.00000 -0.00117 -0.00117 2.91550 R24 2.85541 -0.00042 0.00000 -0.00134 -0.00134 2.85407 R25 2.06690 -0.00079 0.00000 -0.00229 -0.00229 2.06461 R26 2.06497 -0.00041 0.00000 -0.00119 -0.00119 2.06378 R27 2.06854 -0.00112 0.00000 -0.00327 -0.00327 2.06526 R28 2.06644 -0.00068 0.00000 -0.00197 -0.00197 2.06447 R29 2.59478 0.00014 0.00000 0.00028 0.00027 2.59506 R30 2.04153 -0.00032 0.00000 -0.00089 -0.00089 2.04064 R31 2.78536 -0.00029 0.00000 -0.00082 -0.00082 2.78454 R32 2.70801 -0.00100 0.00000 -0.00245 -0.00245 2.70556 R33 2.65684 0.00084 0.00000 0.00187 0.00187 2.65871 R34 2.65540 0.00104 0.00000 0.00231 0.00231 2.65771 R35 2.62297 -0.00054 0.00000 -0.00112 -0.00112 2.62185 R36 2.05158 -0.00078 0.00000 -0.00220 -0.00220 2.04938 R37 2.65617 0.00090 0.00000 0.00202 0.00202 2.65819 R38 2.05053 -0.00049 0.00000 -0.00138 -0.00138 2.04915 R39 2.65401 0.00073 0.00000 0.00164 0.00164 2.65565 R40 2.62538 -0.00063 0.00000 -0.00133 -0.00133 2.62405 R41 2.05057 -0.00037 0.00000 -0.00105 -0.00105 2.04952 R42 2.04823 -0.00041 0.00000 -0.00115 -0.00115 2.04708 R43 2.64475 0.00026 0.00000 0.00059 0.00059 2.64534 R44 2.64429 -0.00029 0.00000 -0.00062 -0.00062 2.64367 R45 2.62626 -0.00028 0.00000 -0.00058 -0.00058 2.62568 R46 2.04491 -0.00035 0.00000 -0.00098 -0.00098 2.04393 R47 2.62576 -0.00020 0.00000 -0.00043 -0.00043 2.62532 R48 2.63520 -0.00036 0.00000 -0.00080 -0.00080 2.63440 R49 2.04930 -0.00039 0.00000 -0.00110 -0.00110 2.04819 R50 2.62310 0.00001 0.00000 0.00001 0.00000 2.62310 R51 2.04993 -0.00055 0.00000 -0.00154 -0.00154 2.04840 A1 1.55686 0.00042 0.00000 0.00122 0.00122 1.55809 A2 1.86811 -0.00131 0.00000 -0.00812 -0.00812 1.86000 A3 1.90870 -0.00035 0.00000 -0.00224 -0.00225 1.90646 A4 2.10113 0.00167 0.00000 0.00709 0.00709 2.10822 A5 2.27278 -0.00132 0.00000 -0.00483 -0.00482 2.26796 A6 1.78377 0.00231 0.00000 0.00860 0.00860 1.79237 A7 1.78482 0.00106 0.00000 0.00616 0.00616 1.79098 A8 1.96765 -0.00105 0.00000 -0.00375 -0.00374 1.96391 A9 2.01550 -0.00249 0.00000 -0.01027 -0.01027 2.00523 A10 2.12060 0.00116 0.00000 0.00464 0.00464 2.12524 A11 2.14705 0.00133 0.00000 0.00565 0.00565 2.15270 A12 1.93197 -0.00053 0.00000 -0.00223 -0.00224 1.92974 A13 2.14624 -0.00020 0.00000 -0.00179 -0.00178 2.14446 A14 2.20494 0.00073 0.00000 0.00400 0.00400 2.20894 A15 1.97666 -0.00087 0.00000 -0.00367 -0.00368 1.97298 A16 1.90161 0.00002 0.00000 -0.00255 -0.00256 1.89906 A17 1.84991 0.00077 0.00000 0.00775 0.00775 1.85767 A18 1.92311 0.00036 0.00000 -0.00016 -0.00017 1.92294 A19 1.91395 0.00001 0.00000 0.00095 0.00095 1.91491 A20 1.89585 -0.00026 0.00000 -0.00207 -0.00207 1.89378 A21 1.92172 0.00014 0.00000 -0.00129 -0.00134 1.92039 A22 1.92211 -0.00079 0.00000 -0.00758 -0.00761 1.91449 A23 1.86406 0.00072 0.00000 0.00998 0.00999 1.87405 A24 1.91004 -0.00011 0.00000 -0.00463 -0.00465 1.90539 A25 1.91563 -0.00045 0.00000 -0.00079 -0.00079 1.91484 A26 1.92995 0.00051 0.00000 0.00462 0.00463 1.93459 A27 1.94793 0.00037 0.00000 -0.00004 -0.00006 1.94787 A28 1.93787 -0.00149 0.00000 -0.01202 -0.01202 1.92585 A29 1.88237 0.00039 0.00000 0.00389 0.00389 1.88627 A30 1.91027 0.00074 0.00000 0.00204 0.00200 1.91227 A31 1.89765 -0.00034 0.00000 0.00237 0.00236 1.90001 A32 1.88612 0.00033 0.00000 0.00423 0.00423 1.89035 A33 1.92399 0.00017 0.00000 0.00160 0.00159 1.92558 A34 1.92724 -0.00035 0.00000 -0.00312 -0.00312 1.92412 A35 1.93097 0.00015 0.00000 0.00138 0.00137 1.93234 A36 1.89727 0.00000 0.00000 -0.00080 -0.00080 1.89647 A37 1.89421 0.00003 0.00000 0.00203 0.00202 1.89623 A38 1.88926 -0.00001 0.00000 -0.00108 -0.00108 1.88818 A39 1.97935 0.00030 0.00000 0.00142 0.00140 1.98076 A40 2.13042 0.00116 0.00000 0.00469 0.00466 2.13507 A41 2.17305 -0.00146 0.00000 -0.00576 -0.00580 2.16725 A42 1.93257 -0.00030 0.00000 -0.00155 -0.00156 1.93101 A43 2.10673 -0.00022 0.00000 -0.00152 -0.00152 2.10521 A44 2.24360 0.00053 0.00000 0.00315 0.00315 2.24675 A45 1.98827 0.00063 0.00000 0.00267 0.00267 1.99094 A46 2.08721 -0.00016 0.00000 -0.00069 -0.00069 2.08652 A47 2.20761 -0.00047 0.00000 -0.00195 -0.00195 2.20566 A48 2.11780 -0.00050 0.00000 -0.00202 -0.00203 2.11578 A49 2.09609 -0.00009 0.00000 -0.00042 -0.00042 2.09567 A50 2.06929 0.00059 0.00000 0.00245 0.00245 2.07173 A51 2.11159 -0.00033 0.00000 -0.00133 -0.00133 2.11025 A52 2.09601 0.00043 0.00000 0.00231 0.00231 2.09832 A53 2.07542 -0.00010 0.00000 -0.00094 -0.00094 2.07448 A54 2.09440 -0.00060 0.00000 -0.00250 -0.00250 2.09190 A55 2.10054 -0.00025 0.00000 -0.00217 -0.00217 2.09837 A56 2.08821 0.00085 0.00000 0.00467 0.00467 2.09288 A57 2.09713 -0.00046 0.00000 -0.00192 -0.00192 2.09521 A58 2.10074 -0.00078 0.00000 -0.00321 -0.00321 2.09752 A59 2.08532 0.00124 0.00000 0.00513 0.00513 2.09045 A60 2.09591 -0.00088 0.00000 -0.00382 -0.00382 2.09209 A61 2.08823 0.00087 0.00000 0.00458 0.00458 2.09281 A62 2.09905 0.00001 0.00000 -0.00076 -0.00077 2.09828 A63 2.10982 -0.00001 0.00000 0.00008 0.00008 2.10990 A64 2.08094 0.00038 0.00000 0.00226 0.00226 2.08320 A65 2.09240 -0.00037 0.00000 -0.00235 -0.00235 2.09005 A66 2.10196 0.00125 0.00000 0.00493 0.00492 2.10688 A67 2.14143 -0.00087 0.00000 -0.00350 -0.00351 2.13792 A68 2.03966 -0.00038 0.00000 -0.00139 -0.00139 2.03827 A69 2.09578 -0.00020 0.00000 -0.00079 -0.00079 2.09499 A70 2.08856 0.00029 0.00000 0.00158 0.00158 2.09014 A71 2.09883 -0.00009 0.00000 -0.00076 -0.00077 2.09806 A72 2.07182 -0.00063 0.00000 -0.00253 -0.00253 2.06929 A73 2.07506 0.00008 0.00000 0.00031 0.00031 2.07537 A74 2.13630 0.00054 0.00000 0.00222 0.00222 2.13852 A75 2.06308 -0.00034 0.00000 -0.00155 -0.00155 2.06152 A76 2.09698 0.00056 0.00000 0.00319 0.00319 2.10017 A77 2.12313 -0.00022 0.00000 -0.00164 -0.00164 2.12149 A78 2.08072 -0.00004 0.00000 -0.00020 -0.00020 2.08052 A79 2.12286 -0.00025 0.00000 -0.00157 -0.00157 2.12130 A80 2.07960 0.00029 0.00000 0.00177 0.00177 2.08137 A81 2.08367 -0.00084 0.00000 -0.00338 -0.00338 2.08029 A82 2.04869 0.00042 0.00000 0.00166 0.00166 2.05034 A83 2.15083 0.00042 0.00000 0.00172 0.00172 2.15254 A84 3.13962 0.00011 0.00000 0.00647 0.00647 3.14610 A85 3.14442 -0.00013 0.00000 -0.00765 -0.00765 3.13677 D1 -0.00067 -0.00001 0.00000 -0.00224 -0.00225 -0.00292 D2 3.11304 0.00013 0.00000 0.01088 0.01093 3.12397 D3 0.00675 0.00001 0.00000 0.00131 0.00132 0.00807 D4 -3.11108 -0.00006 0.00000 -0.00184 -0.00183 -3.11291 D5 1.16727 0.00088 0.00000 0.05914 0.05914 1.22641 D6 -0.94057 0.00144 0.00000 0.07062 0.07060 -0.86997 D7 -3.03695 0.00084 0.00000 0.06334 0.06335 -2.97360 D8 0.00300 0.00001 0.00000 0.00013 0.00013 0.00313 D9 3.11201 -0.00002 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-3.12967 D28 0.01114 0.00001 0.00000 -0.00149 -0.00149 0.00965 D29 3.13872 0.00004 0.00000 0.00128 0.00128 3.14000 D30 0.87197 0.00095 0.00000 0.06184 0.06184 0.93381 D31 2.98704 -0.00001 0.00000 0.04865 0.04865 3.03569 D32 -1.17523 0.00026 0.00000 0.05092 0.05092 -1.12431 D33 3.00687 0.00063 0.00000 0.05582 0.05582 3.06269 D34 -1.16125 -0.00034 0.00000 0.04263 0.04263 -1.11862 D35 0.95967 -0.00006 0.00000 0.04489 0.04490 1.00457 D36 -1.19035 0.00053 0.00000 0.05376 0.05376 -1.13659 D37 0.92472 -0.00043 0.00000 0.04057 0.04057 0.96529 D38 3.04564 -0.00016 0.00000 0.04284 0.04284 3.08848 D39 -1.04384 -0.00044 0.00000 -0.01345 -0.01344 -1.05728 D40 1.09267 -0.00028 0.00000 -0.01943 -0.01941 1.07326 D41 -3.12714 -0.00049 0.00000 -0.01881 -0.01879 3.13725 D42 3.12451 -0.00004 0.00000 -0.00407 -0.00409 3.12042 D43 -1.02217 0.00012 0.00000 -0.01005 -0.01006 -1.03222 D44 1.04121 -0.00009 0.00000 -0.00943 -0.00945 1.03176 D45 1.01225 0.00027 0.00000 -0.00302 -0.00303 1.00922 D46 -3.13442 0.00043 0.00000 -0.00900 -0.00899 3.13977 D47 -1.07105 0.00022 0.00000 -0.00838 -0.00838 -1.07943 D48 -0.02489 -0.00007 0.00000 0.02631 0.02633 0.00144 D49 3.13503 -0.00009 0.00000 0.02436 0.02437 -3.12378 D50 2.05802 0.00027 0.00000 0.03014 0.03014 2.08816 D51 -1.06524 0.00025 0.00000 0.02818 0.02818 -1.03706 D52 -2.11622 0.00017 0.00000 0.02682 0.02680 -2.08942 D53 1.04369 0.00014 0.00000 0.02486 0.02484 1.06853 D54 1.00616 -0.00040 0.00000 0.00042 0.00042 1.00658 D55 3.10286 -0.00051 0.00000 -0.00155 -0.00155 3.10131 D56 -1.08912 -0.00065 0.00000 -0.00402 -0.00403 -1.09315 D57 -1.14610 0.00072 0.00000 0.01433 0.01434 -1.13176 D58 0.95060 0.00060 0.00000 0.01236 0.01237 0.96296 D59 3.04180 0.00047 0.00000 0.00988 0.00989 3.05169 D60 3.08040 0.00009 0.00000 0.00671 0.00671 3.08711 D61 -1.10609 -0.00002 0.00000 0.00474 0.00474 -1.10135 D62 0.98512 -0.00016 0.00000 0.00226 0.00226 0.98738 D63 2.36600 0.00005 0.00000 0.02323 0.02323 2.38923 D64 -0.80664 0.00024 0.00000 0.03799 0.03798 -0.76866 D65 -1.75899 0.00003 0.00000 0.01642 0.01643 -1.74257 D66 1.35155 0.00022 0.00000 0.03118 0.03118 1.38273 D67 0.30489 0.00023 0.00000 0.02284 0.02285 0.32774 D68 -2.86775 0.00042 0.00000 0.03760 0.03760 -2.83015 D69 -0.01140 -0.00002 0.00000 -0.00025 -0.00025 -0.01166 D70 -3.13784 -0.00006 0.00000 -0.00326 -0.00326 -3.14110 D71 3.10407 0.00005 0.00000 0.00313 0.00313 3.10721 D72 -0.02236 0.00000 0.00000 0.00012 0.00012 -0.02224 D73 2.88869 -0.00006 0.00000 -0.00397 -0.00397 2.88473 D74 -0.25710 -0.00002 0.00000 -0.00185 -0.00185 -0.25895 D75 -0.26883 -0.00001 0.00000 -0.00078 -0.00078 -0.26961 D76 2.86856 0.00003 0.00000 0.00134 0.00134 2.86989 D77 3.12638 0.00006 0.00000 0.00286 0.00285 3.12924 D78 -0.03512 0.00010 0.00000 0.00507 0.00507 -0.03005 D79 -0.01107 0.00002 0.00000 0.00077 0.00077 -0.01030 D80 3.11061 0.00006 0.00000 0.00299 0.00299 3.11360 D81 -3.12909 -0.00006 0.00000 -0.00315 -0.00315 -3.13224 D82 0.00616 -0.00011 0.00000 -0.00538 -0.00538 0.00077 D83 0.00842 -0.00003 0.00000 -0.00110 -0.00110 0.00732 D84 -3.13952 -0.00008 0.00000 -0.00333 -0.00333 3.14033 D85 0.00567 0.00001 0.00000 0.00042 0.00041 0.00608 D86 3.13801 0.00002 0.00000 0.00091 0.00091 3.13893 D87 -3.11624 -0.00004 0.00000 -0.00181 -0.00181 -3.11805 D88 0.01610 -0.00003 0.00000 -0.00131 -0.00131 0.01479 D89 3.14157 -0.00003 0.00000 -0.00137 -0.00137 3.14020 D90 0.00254 -0.00003 0.00000 -0.00130 -0.00130 0.00124 D91 0.00916 -0.00004 0.00000 -0.00183 -0.00183 0.00733 D92 -3.12987 -0.00004 0.00000 -0.00176 -0.00176 -3.13163 D93 3.13901 0.00002 0.00000 0.00105 0.00105 3.14006 D94 -0.00067 0.00006 0.00000 0.00288 0.00288 0.00222 D95 -0.00515 0.00002 0.00000 0.00098 0.00098 -0.00417 D96 3.13836 0.00006 0.00000 0.00281 0.00282 3.14118 D97 -0.00041 0.00001 0.00000 0.00022 0.00022 -0.00018 D98 -3.13561 0.00005 0.00000 0.00245 0.00245 -3.13317 D99 3.13926 -0.00003 0.00000 -0.00161 -0.00161 3.13765 D100 0.00405 0.00001 0.00000 0.00061 0.00061 0.00467 D101 -3.12606 -0.00002 0.00000 -0.00178 -0.00179 -3.12784 D102 0.00933 0.00011 0.00000 0.00447 0.00447 0.01380 D103 -0.00175 -0.00001 0.00000 0.00004 0.00004 -0.00171 D104 3.13364 0.00013 0.00000 0.00629 0.00629 3.13993 D105 -0.01417 0.00009 0.00000 0.00417 0.00416 -0.01001 D106 3.12518 0.00004 0.00000 0.00173 0.00173 3.12691 D107 -3.13805 0.00005 0.00000 0.00221 0.00221 -3.13585 D108 0.00130 0.00000 0.00000 -0.00022 -0.00022 0.00108 D109 -3.14020 -0.00003 0.00000 -0.00113 -0.00113 -3.14133 D110 0.00108 0.00001 0.00000 0.00006 0.00006 0.00114 D111 0.00763 -0.00017 0.00000 -0.00742 -0.00742 0.00022 D112 -3.13427 -0.00014 0.00000 -0.00623 -0.00623 -3.14050 D113 3.14145 0.00003 0.00000 0.00121 0.00121 -3.14052 D114 -0.00156 0.00004 0.00000 0.00172 0.00172 0.00016 D115 0.00017 0.00000 0.00000 0.00002 0.00002 0.00019 D116 3.14035 0.00001 0.00000 0.00053 0.00053 3.14088 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00085 -0.00085 3.14129 D119 -3.14081 -0.00002 0.00000 -0.00072 -0.00072 -3.14153 D120 0.00199 -0.00003 0.00000 -0.00137 -0.00137 0.00062 D121 3.13930 -0.00005 0.00000 -0.00208 -0.00209 3.13721 D122 -0.00010 0.00001 0.00000 0.00031 0.00031 0.00021 D123 -0.00347 -0.00003 0.00000 -0.00145 -0.00145 -0.00492 D124 3.14032 0.00002 0.00000 0.00094 0.00094 3.14126 Item Value Threshold Converged? Maximum Force 0.004615 0.000002 NO RMS Force 0.000714 0.000001 NO Maximum Displacement 0.193624 0.000006 NO RMS Displacement 0.051385 0.000004 NO Predicted change in Energy=-4.191559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -3.005167 7.913319 6.676095 2 9 0 -1.974062 10.875106 2.815766 3 9 0 2.357088 9.345021 -0.101071 4 8 0 1.068327 8.381459 4.450342 5 7 0 1.122150 11.182993 5.106432 6 7 0 2.134685 10.892137 5.971306 7 7 0 2.728098 12.601519 4.606832 8 7 0 -0.498317 7.372902 6.486949 9 7 0 3.809417 4.298922 12.014244 10 6 0 3.068127 11.768609 5.632034 11 6 0 1.501078 12.202004 4.304070 12 6 0 -0.109330 10.411760 5.116475 13 6 0 -0.064430 9.174645 4.161635 14 6 0 -1.373515 8.321800 4.358358 15 6 0 -1.401480 7.098946 3.418079 16 6 0 -1.489061 7.860346 5.791796 17 6 0 -2.205718 7.227361 8.044255 18 6 0 -0.877219 7.012305 7.771044 19 6 0 3.012388 4.758360 11.300729 20 6 0 0.122742 6.441256 8.690404 21 6 0 -0.126409 6.347097 10.071893 22 6 0 0.813946 5.794899 10.929653 23 6 0 2.038412 5.327357 10.419009 24 6 0 2.302729 5.423823 9.042158 25 6 0 1.352739 5.975144 8.192607 26 6 0 0.065644 9.646968 2.709331 27 6 0 1.168580 9.273905 1.932187 28 6 0 1.280366 9.723595 0.622282 29 6 0 0.329602 10.546188 0.031150 30 6 0 -0.773876 10.927709 0.792853 31 6 0 -0.882816 10.476005 2.100860 32 1 0 4.020719 11.812478 6.142727 33 1 0 0.860356 12.614752 3.538113 34 1 0 0.901091 7.961712 5.316317 35 1 0 -2.231042 8.960221 4.133138 36 1 0 -2.753668 7.007755 8.948478 37 1 0 -1.055785 6.722611 10.485850 38 1 0 0.611401 5.730054 11.992956 39 1 0 3.246253 5.064384 8.646135 40 1 0 1.555270 6.041409 7.130504 41 1 0 1.931966 8.635097 2.355311 42 1 0 0.452933 10.876648 -0.993707 43 1 0 -1.548676 11.568216 0.387371 44 1 0 -0.936964 11.067376 4.843938 45 1 0 -0.256015 10.078202 6.143902 46 1 0 -0.523254 6.471675 3.585247 47 1 0 -2.297997 6.501399 3.601387 48 1 0 -1.410669 7.415561 2.372533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.973680 0.000000 3 F 8.759768 5.441320 0.000000 4 O 4.665456 4.259841 4.827496 0.000000 5 N 5.494484 3.863738 5.658737 2.877837 0.000000 6 N 5.982321 5.180687 6.270310 3.123133 1.363023 7 N 7.689694 5.319655 5.736443 4.537426 2.200201 8 N 2.571406 5.284017 7.446113 2.760312 4.364462 9 N 9.380740 12.700662 13.204288 9.021824 10.115815 10 C 7.268991 5.844089 6.264811 4.107114 2.099055 11 C 6.657745 4.006533 5.319809 3.847757 1.351205 12 C 4.130435 2.997528 5.868896 2.439822 1.453081 13 C 4.069568 2.889572 4.905450 1.412669 2.516758 14 C 2.863748 3.042962 5.903464 2.444301 3.869674 15 C 3.721516 3.866525 5.617482 2.968223 5.089074 16 C 1.755952 4.263890 7.191871 2.934500 4.281137 17 C 1.726708 6.379405 9.573402 4.996751 5.945799 18 C 2.557128 6.378015 8.824540 4.084947 5.337815 19 C 8.219002 11.587660 12.307231 7.989620 9.122403 20 C 4.001029 7.652907 9.524400 4.757798 6.027250 21 C 4.719296 8.750318 10.892406 6.096545 7.042769 22 C 6.096400 9.970790 11.690232 6.981151 7.939549 23 C 6.792223 10.231655 11.265667 6.774480 7.959364 24 C 6.322153 9.315331 9.948737 5.599654 7.074726 25 C 5.004766 7.999228 9.008323 4.458227 6.057998 26 C 5.307602 2.383287 3.638715 2.374448 3.036720 27 C 6.463437 3.636036 2.356215 2.673502 3.704403 28 C 7.634889 4.090068 1.351255 4.062060 4.718312 29 C 7.887203 3.628932 2.360293 4.976045 5.176113 30 C 6.976943 2.352742 3.620350 4.822274 4.718797 31 C 5.657253 1.364255 4.077328 3.703262 3.681465 32 H 8.053012 6.919879 6.916721 4.832461 3.141952 33 H 6.847823 3.403246 5.116152 4.335457 2.139649 34 H 4.136446 4.796574 5.777678 0.976764 3.235671 35 H 2.856904 2.338438 6.255200 3.364731 4.139071 36 H 2.459070 7.292074 10.652557 6.060357 6.871382 37 H 4.442085 8.770213 11.428369 6.609915 7.319600 38 H 6.790820 10.834066 12.742876 8.008105 8.798842 39 H 7.146870 9.747275 9.778961 5.775035 7.380968 40 H 4.950568 7.378195 7.990772 3.591129 5.542593 41 H 6.600410 4.526225 2.592013 2.280210 3.836175 42 H 8.919957 4.516902 2.601632 6.020162 6.144379 43 H 7.418064 2.560949 4.520638 5.788942 5.436105 44 H 4.193130 2.286049 6.186308 3.374946 2.078995 45 H 3.539461 3.829259 6.809226 2.738789 2.048474 46 H 4.218005 4.699697 5.490121 2.632260 5.217075 47 H 3.456506 4.455496 6.592738 3.948098 5.989981 48 H 4.616366 3.533033 4.902808 3.375747 5.299332 6 7 8 9 10 6 N 0.000000 7 N 2.266255 0.000000 8 N 4.425337 6.425187 0.000000 9 N 9.099028 11.179093 7.652249 0.000000 10 C 1.324622 1.363963 5.724740 9.852835 0.000000 11 C 2.212890 1.325464 5.664165 11.279801 2.099276 12 C 2.448898 3.620191 3.356213 10.015118 3.493290 13 C 3.325777 4.442958 2.973486 10.022118 4.324770 14 C 4.638502 5.933040 2.489433 10.082605 5.764627 15 C 5.780287 6.981751 3.210719 10.434924 6.832622 16 C 4.728162 6.455021 1.304766 8.914958 6.005665 17 C 6.047049 8.064737 2.315514 7.779359 7.365812 18 C 5.231035 7.365451 1.386542 6.879808 6.539385 19 C 8.172903 10.315242 6.506410 1.164234 9.015587 20 C 5.590327 7.836599 2.471618 5.406393 6.812460 21 C 6.525699 8.782533 3.747322 4.843395 7.701312 22 C 7.232662 9.485363 4.893848 3.519536 8.296464 23 C 7.124472 9.336514 5.106892 2.595942 8.091055 24 C 6.273821 8.448217 4.263081 3.516932 7.243693 25 C 5.451829 7.658866 2.879133 4.842510 6.562265 26 C 4.058553 4.406647 4.445202 11.366567 4.696643 27 C 4.457186 4.545199 5.209435 11.548695 4.849814 28 C 5.541426 5.123964 6.563824 12.868565 5.698753 29 C 6.217995 5.560040 7.241031 13.954641 6.353246 30 C 5.939475 5.441681 6.718282 13.815462 6.235845 31 C 4.925325 4.882254 5.386545 12.587637 5.454353 32 H 2.105597 2.156948 6.344290 9.537971 1.081741 33 H 3.242182 2.151929 6.165925 12.234983 3.158277 34 H 3.246253 5.036778 1.917138 8.169249 4.391832 35 H 5.115734 6.170616 3.326010 10.969353 6.181822 36 H 6.917223 8.954878 3.358432 7.733743 8.219357 37 H 6.924244 9.134669 4.089604 5.646277 8.125778 38 H 8.076371 10.307873 5.852054 3.503698 9.108292 39 H 6.507918 8.566963 4.900320 3.499607 7.352766 40 H 5.020859 7.125972 2.530662 5.654058 6.110235 41 H 4.267405 4.629868 4.956797 10.752778 4.674043 42 H 7.165189 6.286303 8.315127 14.957916 7.178808 43 H 6.723433 6.096094 7.477216 14.721955 6.990101 44 H 3.276690 3.980263 4.067068 10.943190 4.141688 45 H 2.531349 4.199362 2.737708 9.186334 3.764227 46 H 5.683168 7.013552 3.038536 9.723214 6.718993 47 H 6.674111 7.967685 3.510673 10.626739 7.788601 48 H 6.132478 7.001117 4.214573 11.398480 7.045068 11 12 13 14 15 11 C 0.000000 12 C 2.541336 0.000000 13 C 3.411159 1.563390 0.000000 14 C 4.829308 2.557506 1.574721 0.000000 15 C 5.937256 3.940676 2.578585 1.542814 0.000000 16 C 5.477614 2.978159 2.532663 1.510310 2.494380 17 C 7.244059 4.806988 4.842703 3.933980 4.697318 18 C 6.679011 4.380946 4.285344 3.688836 4.385277 19 C 10.326913 8.941536 8.940753 8.951579 9.332564 20 C 7.370614 5.347124 5.293034 4.953974 5.527497 21 C 8.378331 6.409208 6.552101 6.172456 6.816474 22 C 9.242375 7.480700 7.615792 7.372390 7.939294 23 C 9.216397 7.653810 7.640569 7.572280 7.999025 24 C 8.308782 6.790326 6.594817 6.622010 6.939558 25 C 7.342786 5.593192 5.337969 5.257444 5.625368 26 C 3.336445 2.531771 1.532708 2.558620 3.024432 27 C 3.782875 3.614894 2.549628 3.640749 3.680153 28 C 4.443735 4.754219 3.825812 4.792324 4.679483 29 C 4.729898 5.106003 4.370046 5.154924 5.133362 30 C 4.373544 4.404717 3.863319 4.456810 4.684562 31 C 3.676433 3.113895 2.571009 3.158747 3.661776 32 H 3.143402 4.480236 5.250841 6.668325 7.683835 33 H 1.080545 2.878315 3.616400 4.908403 5.962753 34 H 4.400535 2.657748 1.933062 2.494229 3.106364 35 H 4.946422 2.752377 2.177383 1.092547 2.159589 36 H 8.164166 5.767497 5.902650 4.969984 5.694036 37 H 8.647294 6.582992 6.854995 6.340703 7.086220 38 H 10.089431 8.350079 8.582048 8.303260 8.913701 39 H 8.534915 7.232763 6.925721 7.094931 7.285151 40 H 6.778244 5.091873 4.610290 4.632791 4.862391 41 H 4.087316 3.866193 2.745817 3.877699 3.821137 42 H 5.560721 6.153584 5.453626 6.205462 6.097027 43 H 5.004320 5.076764 4.709271 5.132118 5.401965 44 H 2.742788 1.090453 2.193008 2.822154 4.242321 45 H 3.314045 1.090130 2.186894 2.742613 4.197400 46 H 6.119746 4.247383 2.801569 2.177982 1.092106 47 H 6.886481 4.730399 3.528306 2.177505 1.092890 48 H 5.926140 4.266135 2.847389 2.183151 1.092473 16 17 18 19 20 16 C 0.000000 17 C 2.447006 0.000000 18 C 2.238514 1.373245 0.000000 19 C 7.761038 6.627913 5.715592 0.000000 20 C 3.607444 2.541101 1.473514 4.242169 0.000000 21 C 4.739828 3.034750 2.510005 3.726416 1.406931 22 C 5.997290 4.415409 3.784036 2.458711 2.431003 23 C 6.345880 5.221313 4.283885 1.431719 2.810451 24 C 5.556903 4.957283 3.775060 2.459188 2.431306 25 C 4.170576 3.775272 2.495222 3.727657 1.406399 26 C 3.887251 6.282913 5.783717 10.314742 6.786243 27 C 4.894670 7.275411 6.587289 10.562166 7.402106 28 C 6.153479 8.571444 7.944247 11.903054 8.786833 29 C 6.611077 9.036168 8.593644 12.949893 9.585194 30 C 5.908438 8.265929 8.002263 12.759785 9.127075 31 C 4.564233 6.901283 6.644414 11.510938 7.791819 32 H 6.789712 7.962891 7.048609 8.796721 7.108792 33 H 5.762225 7.663558 7.233554 11.252216 8.074791 34 H 2.439095 4.199188 3.176389 7.108603 3.781809 35 H 2.124008 4.277883 4.342992 9.824641 5.714382 36 H 3.505821 1.079859 2.215272 6.621199 2.943001 37 H 4.849362 2.745633 2.736052 4.590462 2.166036 38 H 6.885090 5.076448 4.656683 2.681064 3.413421 39 H 6.195793 5.896161 4.643619 2.682390 3.413804 40 H 3.790596 4.048018 2.696281 4.600021 2.155297 41 H 4.910509 7.173997 6.313092 9.809022 6.944036 42 H 7.675447 10.102994 9.670746 13.969160 10.656629 43 H 6.554362 8.826245 8.702057 13.648400 9.900491 44 H 3.389438 5.157275 5.001512 9.853488 6.108950 45 H 2.561888 3.942078 3.526076 8.097904 4.455952 46 H 2.780297 4.825402 4.235382 8.658226 5.145956 47 H 2.701667 4.502734 4.434599 9.514108 5.635751 48 H 3.448962 5.730267 5.439771 10.311976 6.573897 21 22 23 24 25 21 C 0.000000 22 C 1.387423 0.000000 23 C 2.418017 1.406652 0.000000 24 C 2.795265 2.432450 1.405307 0.000000 25 C 2.420320 2.795390 2.417983 1.388587 0.000000 26 C 8.070524 9.108901 9.054832 7.933738 6.723482 27 C 8.746314 9.653167 9.399893 8.164625 7.078742 28 C 10.132862 11.040566 10.764636 9.509341 8.447836 29 C 10.892972 11.899021 11.750057 10.551309 9.410135 30 C 10.368308 11.472647 11.486330 10.383125 9.154602 31 C 9.008741 10.136042 10.209493 9.157175 7.897141 32 H 7.906163 8.331225 8.017040 7.223095 6.737551 33 H 9.107552 10.057207 10.091614 9.169756 8.123494 34 H 5.126231 6.017658 5.854126 4.720949 3.524696 35 H 6.821049 8.092208 8.422477 7.560402 6.183321 36 H 2.932750 4.257223 5.286797 5.299507 4.301187 37 H 1.084486 2.133894 3.394886 3.879525 3.408616 38 H 2.148392 1.084363 2.162367 3.414905 3.879730 39 H 3.879818 3.415292 2.161277 1.084558 2.149550 40 H 3.401950 3.878642 3.399642 2.143486 1.083270 41 H 8.307677 9.101430 8.716404 7.427225 6.440875 42 H 11.970797 12.966149 12.788998 11.570377 10.450969 43 H 11.093822 12.249607 12.347035 11.291245 10.031070 44 H 7.090102 8.240184 8.537101 7.744053 6.510542 45 H 5.419138 6.511138 6.790542 6.050645 4.860079 46 H 6.499968 7.495760 7.387279 6.233943 4.999365 47 H 6.826936 7.992922 8.164727 7.206236 5.889322 48 H 7.878521 8.988869 9.000141 7.889249 6.601855 26 27 28 29 30 26 C 0.000000 27 C 1.399856 0.000000 28 C 2.416028 1.389449 0.000000 29 C 2.837416 2.436500 1.389262 0.000000 30 C 2.453157 2.793973 2.387235 1.394064 0.000000 31 C 1.398970 2.383636 2.726108 2.399705 1.388087 32 H 5.667473 5.683985 6.507555 7.251152 7.238239 33 H 3.182167 3.719577 4.127622 4.106026 3.612932 34 H 3.214721 3.639469 5.028125 5.910931 5.662541 35 H 2.788120 4.062021 5.023826 5.089056 4.141478 36 H 7.337637 8.351515 9.642342 10.076994 9.262820 37 H 8.383538 9.199024 10.571351 11.217834 10.569603 38 H 10.090875 10.681217 12.070133 12.898037 12.424850 39 H 8.146286 8.192306 9.484470 10.619557 10.593113 40 H 5.896253 6.133600 7.482714 8.496830 8.334666 41 H 2.152294 1.081604 2.147743 3.409041 3.875425 42 H 3.921046 3.412007 2.150720 1.083857 2.167825 43 H 3.418877 3.877344 3.385452 2.167802 1.083965 44 H 2.753058 4.015987 4.954258 5.003875 4.056771 45 H 3.476450 4.518286 5.742342 6.158547 5.442753 46 H 3.346120 3.667071 4.754702 5.473630 5.264648 47 H 4.034497 4.742381 5.662358 6.000932 5.459215 48 H 2.696685 3.209342 3.953741 4.279187 3.903342 31 32 33 34 35 31 C 0.000000 32 H 6.493651 0.000000 33 H 3.111042 4.173194 0.000000 34 H 4.454566 5.024285 4.981411 0.000000 35 H 2.871493 7.159493 4.823526 3.493879 0.000000 36 H 7.900552 8.766409 8.589042 5.240218 5.222333 37 H 9.188359 8.398830 9.309134 5.664698 6.837037 38 H 11.072954 9.101896 10.906210 7.045688 8.960480 39 H 9.443277 7.239035 9.422975 4.998198 8.096014 40 H 7.134930 6.352903 7.523099 2.721541 5.642678 41 H 3.372934 5.366858 4.287776 3.206822 4.538392 42 H 3.394272 8.033279 4.870769 6.965207 6.095979 43 H 2.138302 8.012611 4.101932 6.580481 4.614978 44 H 2.806623 5.178866 2.707381 3.639607 2.572932 45 H 4.110635 4.614994 3.804012 2.550161 3.032126 46 H 4.285715 7.464086 6.297142 2.691760 3.067505 47 H 4.477925 8.636674 6.881299 3.912500 2.516554 48 H 3.117491 7.940228 5.792039 3.782642 2.481676 36 37 38 39 40 36 H 0.000000 37 H 2.308165 0.000000 38 H 4.714346 2.456837 0.000000 39 H 6.314044 4.964050 4.311238 0.000000 40 H 4.775542 4.305809 4.962990 2.472072 0.000000 41 H 8.250652 8.870734 10.152210 7.351993 5.447162 42 H 11.139914 12.300914 13.970181 11.597914 9.518271 43 H 9.774577 11.211695 13.169649 11.554148 9.254723 44 H 6.052123 7.121957 9.054993 8.245722 6.058049 45 H 4.850934 5.545461 7.339635 6.607982 4.533192 46 H 5.833213 6.925668 8.516279 6.465465 4.132098 47 H 5.390307 6.999132 8.915043 7.632378 5.245371 48 H 6.724062 8.150585 9.974079 8.159230 5.772640 41 42 43 44 45 41 H 0.000000 42 H 4.292786 0.000000 43 H 4.958915 2.528257 0.000000 44 H 4.509989 6.003857 4.526148 0.000000 45 H 4.606868 7.217035 6.085126 1.769764 0.000000 46 H 3.495889 6.428340 6.103493 4.782879 4.430031 47 H 4.898771 6.915585 6.046818 4.923869 4.840206 48 H 3.558198 5.175298 4.604829 4.434861 4.758793 46 47 48 46 H 0.000000 47 H 1.775065 0.000000 48 H 1.774571 1.770064 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): 0.2276137 0.0721386 0.0651201 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3108.4100340190 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.042622 -0.014639 0.020137 Rot= 0.999999 0.000610 0.000455 -0.000846 Ang= 0.13 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3696 3606. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3696 3606. Error on total polarization charges = 0.01064 SCF Done: E(RB3LYP) = -1795.44332712 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.001021762 -0.000400815 -0.000476121 2 9 -0.000206090 -0.000448524 -0.000363254 3 9 0.000897668 -0.000328360 -0.000537804 4 8 0.002310732 0.002179148 -0.002684082 5 7 0.002797067 0.000639566 0.001030389 6 7 -0.000595140 -0.001279839 0.001145643 7 7 0.000893197 0.001462723 -0.000488817 8 7 -0.000788351 -0.001127560 0.001018686 9 7 -0.000111409 -0.000204922 0.000200576 10 6 -0.002343634 -0.000019708 -0.001694290 11 6 -0.000154449 -0.000556360 0.000550863 12 6 -0.000478331 -0.000027985 -0.000252031 13 6 -0.000329236 0.000247780 0.000107792 14 6 0.000448673 -0.000198102 -0.000485853 15 6 -0.000327717 -0.000038423 -0.000135059 16 6 -0.002838355 0.001148411 0.000197848 17 6 0.000397930 0.000032866 -0.000232309 18 6 0.000229376 -0.000250508 0.000750255 19 6 0.000411910 0.000318228 -0.000302250 20 6 0.000161830 -0.000094740 -0.000025444 21 6 -0.000129412 0.000129919 -0.000208370 22 6 0.000353294 -0.000189927 0.000084668 23 6 -0.000495150 -0.000012675 0.000144182 24 6 0.000329582 -0.000198340 0.000163706 25 6 -0.000389080 0.000185535 0.000097769 26 6 0.000190191 -0.000510312 0.000300105 27 6 -0.000040153 -0.000220610 0.000087141 28 6 -0.001355402 0.000515151 0.000917959 29 6 0.000521787 -0.000201984 -0.000288465 30 6 -0.000181691 0.000003568 0.000168308 31 6 -0.000429740 0.000093401 0.000114981 32 1 -0.000204669 -0.000067179 -0.000084021 33 1 0.000280698 0.000209416 0.000039835 34 1 -0.000442632 -0.001020446 0.001388744 35 1 -0.000104122 0.000092346 -0.000084716 36 1 -0.000018662 0.000019859 -0.000095533 37 1 0.000005422 -0.000013499 -0.000038800 38 1 0.000023406 -0.000011718 -0.000062280 39 1 -0.000079041 0.000018016 0.000051101 40 1 0.000057686 -0.000126245 0.000031193 41 1 0.000089841 -0.000114623 0.000114833 42 1 -0.000104983 0.000033745 0.000038201 43 1 0.000023643 0.000013345 -0.000066867 44 1 0.000488260 0.000216018 0.000071445 45 1 0.000341970 0.000108451 -0.000251788 46 1 -0.000043688 0.000006151 -0.000012829 47 1 -0.000076681 -0.000077899 -0.000009743 48 1 -0.000008106 0.000067656 0.000064502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002838355 RMS 0.000691189 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 0.002782990 RMS 0.000572185 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -2.32D-04 DEPred=-4.19D-04 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6445D-01 Trust test= 5.53D-01 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00225 0.00230 0.00232 0.00386 0.00653 Eigenvalues --- 0.00995 0.01109 0.01161 0.01279 0.01404 Eigenvalues --- 0.01599 0.01605 0.01652 0.01677 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02112 0.02117 0.02128 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02181 0.02192 Eigenvalues --- 0.02194 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02491 0.04112 0.04290 Eigenvalues --- 0.04633 0.05027 0.05363 0.05507 0.05561 Eigenvalues --- 0.05805 0.06582 0.07188 0.09614 0.12829 Eigenvalues --- 0.15545 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 0.16397 Eigenvalues --- 0.17278 0.17671 0.18582 0.21986 0.22086 Eigenvalues --- 0.22376 0.22846 0.23374 0.23539 0.23654 Eigenvalues --- 0.23812 0.24431 0.24514 0.24678 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25279 0.26451 0.28205 0.28737 Eigenvalues --- 0.29256 0.30338 0.31889 0.33180 0.34326 Eigenvalues --- 0.34378 0.34463 0.34498 0.34592 0.34705 Eigenvalues --- 0.35271 0.35361 0.35371 0.35388 0.35446 Eigenvalues --- 0.35462 0.35528 0.35759 0.35797 0.35875 Eigenvalues --- 0.35948 0.37752 0.40558 0.41131 0.41864 Eigenvalues --- 0.42336 0.42719 0.43578 0.44761 0.44786 Eigenvalues --- 0.45981 0.46054 0.46078 0.46358 0.46380 Eigenvalues --- 0.47215 0.47523 0.47615 0.48370 0.50379 Eigenvalues --- 0.51640 0.52554 0.52888 0.54400 0.57945 Eigenvalues --- 0.60774 0.63582 1.25358 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.69266997D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.67025 0.32975 Iteration 1 RMS(Cart)= 0.06346280 RMS(Int)= 0.00098389 Iteration 2 RMS(Cart)= 0.00168027 RMS(Int)= 0.00000818 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000814 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31827 -0.00107 0.00065 -0.00393 -0.00328 3.31499 R2 3.26301 0.00014 0.00100 -0.00235 -0.00135 3.26166 R3 2.57807 -0.00016 0.00090 -0.00244 -0.00154 2.57653 R4 2.55350 0.00110 -0.00203 0.00639 0.00435 2.55785 R5 2.66956 0.00058 -0.00147 0.00454 0.00307 2.67263 R6 1.84582 0.00175 0.00119 -0.00069 0.00049 1.84631 R7 2.57574 -0.00128 -0.00079 0.00031 -0.00048 2.57526 R8 2.55341 0.00018 0.00174 -0.00410 -0.00236 2.55105 R9 2.74592 0.00077 -0.00209 0.00655 0.00446 2.75038 R10 2.50317 0.00017 -0.00024 0.00077 0.00053 2.50370 R11 2.57752 -0.00010 -0.00029 0.00060 0.00031 2.57783 R12 2.50476 -0.00060 -0.00252 0.00563 0.00311 2.50788 R13 2.46565 0.00128 -0.00041 0.00238 0.00198 2.46763 R14 2.62018 0.00027 -0.00036 0.00131 0.00094 2.62113 R15 2.20008 0.00013 -0.00043 0.00115 0.00071 2.20080 R16 2.04419 -0.00022 -0.00002 -0.00036 -0.00038 2.04381 R17 2.04193 -0.00011 0.00055 -0.00159 -0.00104 2.04090 R18 2.95438 0.00056 0.00051 0.00015 0.00066 2.95504 R19 2.06066 -0.00026 0.00090 -0.00274 -0.00184 2.05882 R20 2.06005 -0.00032 0.00062 -0.00216 -0.00154 2.05851 R21 2.97579 0.00221 0.00169 0.00162 0.00331 2.97910 R22 2.89640 -0.00087 -0.00052 -0.00070 -0.00122 2.89518 R23 2.91550 0.00010 0.00039 -0.00072 -0.00033 2.91517 R24 2.85407 0.00161 0.00044 0.00236 0.00280 2.85688 R25 2.06461 0.00015 0.00075 -0.00158 -0.00083 2.06379 R26 2.06378 -0.00004 0.00039 -0.00105 -0.00066 2.06312 R27 2.06526 0.00010 0.00108 -0.00248 -0.00141 2.06386 R28 2.06447 -0.00004 0.00065 -0.00170 -0.00105 2.06343 R29 2.59506 -0.00044 -0.00009 -0.00044 -0.00053 2.59452 R30 2.04064 -0.00007 0.00029 -0.00087 -0.00058 2.04006 R31 2.78454 0.00026 0.00027 -0.00018 0.00009 2.78462 R32 2.70556 0.00010 0.00081 -0.00185 -0.00104 2.70451 R33 2.65871 -0.00006 -0.00062 0.00145 0.00083 2.65954 R34 2.65771 -0.00011 -0.00076 0.00173 0.00097 2.65868 R35 2.62185 0.00029 0.00037 -0.00051 -0.00015 2.62170 R36 2.04938 -0.00002 0.00073 -0.00185 -0.00113 2.04826 R37 2.65819 -0.00026 -0.00067 0.00126 0.00059 2.65878 R38 2.04915 -0.00006 0.00046 -0.00126 -0.00080 2.04835 R39 2.65565 -0.00012 -0.00054 0.00116 0.00062 2.65626 R40 2.62405 0.00029 0.00044 -0.00068 -0.00024 2.62381 R41 2.04952 -0.00009 0.00035 -0.00104 -0.00069 2.04882 R42 2.04708 -0.00003 0.00038 -0.00100 -0.00062 2.04647 R43 2.64534 -0.00034 -0.00020 -0.00003 -0.00023 2.64512 R44 2.64367 0.00031 0.00020 -0.00004 0.00016 2.64383 R45 2.62568 -0.00027 0.00019 -0.00088 -0.00069 2.62498 R46 2.04393 0.00018 0.00032 -0.00047 -0.00015 2.04379 R47 2.62532 -0.00019 0.00014 -0.00063 -0.00049 2.62484 R48 2.63440 0.00025 0.00026 -0.00027 -0.00001 2.63439 R49 2.04819 -0.00004 0.00036 -0.00098 -0.00061 2.04758 R50 2.62310 0.00004 0.00000 0.00009 0.00010 2.62320 R51 2.04840 0.00002 0.00051 -0.00123 -0.00072 2.04767 A1 1.55809 0.00064 -0.00040 0.00257 0.00216 1.56025 A2 1.86000 0.00001 0.00268 -0.00663 -0.00396 1.85604 A3 1.90646 0.00095 0.00074 0.00061 0.00135 1.90780 A4 2.10822 -0.00022 -0.00234 0.00534 0.00300 2.11122 A5 2.26796 -0.00073 0.00159 -0.00580 -0.00421 2.26375 A6 1.79237 -0.00175 -0.00284 0.00207 -0.00077 1.79160 A7 1.79098 -0.00163 -0.00203 0.00053 -0.00150 1.78948 A8 1.96391 0.00089 0.00123 -0.00030 0.00094 1.96485 A9 2.00523 0.00201 0.00339 -0.00251 0.00087 2.00610 A10 2.12524 -0.00107 -0.00153 0.00058 -0.00094 2.12429 A11 2.15270 -0.00095 -0.00186 0.00192 0.00005 2.15275 A12 1.92974 0.00041 0.00074 -0.00068 0.00005 1.92979 A13 2.14446 0.00013 0.00059 -0.00066 -0.00008 2.14438 A14 2.20894 -0.00054 -0.00132 0.00129 -0.00003 2.20891 A15 1.97298 0.00080 0.00121 -0.00075 0.00047 1.97345 A16 1.89906 -0.00054 0.00084 -0.00365 -0.00281 1.89625 A17 1.85767 -0.00039 -0.00256 0.00323 0.00067 1.85834 A18 1.92294 0.00024 0.00006 0.00289 0.00295 1.92589 A19 1.91491 -0.00033 -0.00031 -0.00105 -0.00136 1.91355 A20 1.89378 0.00019 0.00068 -0.00071 -0.00003 1.89374 A21 1.92039 -0.00099 0.00044 -0.00297 -0.00253 1.91786 A22 1.91449 0.00205 0.00251 0.00623 0.00875 1.92324 A23 1.87405 -0.00086 -0.00329 0.00033 -0.00296 1.87109 A24 1.90539 0.00014 0.00153 -0.00026 0.00127 1.90666 A25 1.91484 0.00132 0.00026 0.00154 0.00180 1.91664 A26 1.93459 -0.00167 -0.00153 -0.00488 -0.00640 1.92819 A27 1.94787 -0.00058 0.00002 0.00160 0.00158 1.94945 A28 1.92585 0.00278 0.00396 0.00689 0.01084 1.93669 A29 1.88627 -0.00089 -0.00128 -0.00454 -0.00582 1.88045 A30 1.91227 -0.00117 -0.00066 0.00172 0.00103 1.91330 A31 1.90001 0.00050 -0.00078 -0.00307 -0.00385 1.89616 A32 1.89035 -0.00067 -0.00139 -0.00298 -0.00435 1.88599 A33 1.92558 0.00004 -0.00053 0.00153 0.00100 1.92658 A34 1.92412 0.00007 0.00103 -0.00224 -0.00121 1.92290 A35 1.93234 -0.00014 -0.00045 0.00048 0.00002 1.93237 A36 1.89647 -0.00003 0.00026 -0.00066 -0.00039 1.89608 A37 1.89623 0.00004 -0.00067 0.00177 0.00110 1.89733 A38 1.88818 0.00002 0.00036 -0.00089 -0.00053 1.88765 A39 1.98076 -0.00101 -0.00046 -0.00138 -0.00189 1.97887 A40 2.13507 -0.00037 -0.00154 0.00255 0.00096 2.13603 A41 2.16725 0.00137 0.00191 -0.00138 0.00048 2.16773 A42 1.93101 0.00023 0.00051 -0.00096 -0.00046 1.93055 A43 2.10521 -0.00018 0.00050 -0.00172 -0.00121 2.10399 A44 2.24675 -0.00005 -0.00104 0.00265 0.00161 2.24836 A45 1.99094 -0.00075 -0.00088 0.00010 -0.00079 1.99015 A46 2.08652 0.00066 0.00023 0.00124 0.00147 2.08799 A47 2.20566 0.00009 0.00064 -0.00132 -0.00067 2.20499 A48 2.11578 -0.00020 0.00067 -0.00219 -0.00153 2.11425 A49 2.09567 0.00036 0.00014 0.00063 0.00076 2.09644 A50 2.07173 -0.00017 -0.00081 0.00157 0.00077 2.07250 A51 2.11025 0.00008 0.00044 -0.00087 -0.00043 2.10982 A52 2.09832 -0.00007 -0.00076 0.00165 0.00089 2.09920 A53 2.07448 -0.00001 0.00031 -0.00076 -0.00045 2.07404 A54 2.09190 0.00003 0.00082 -0.00199 -0.00116 2.09074 A55 2.09837 0.00000 0.00072 -0.00175 -0.00103 2.09733 A56 2.09288 -0.00003 -0.00154 0.00374 0.00220 2.09508 A57 2.09521 0.00013 0.00063 -0.00122 -0.00059 2.09462 A58 2.09752 -0.00010 0.00106 -0.00290 -0.00184 2.09568 A59 2.09045 -0.00002 -0.00169 0.00412 0.00243 2.09288 A60 2.09209 -0.00001 0.00126 -0.00317 -0.00191 2.09018 A61 2.09281 -0.00002 -0.00151 0.00369 0.00218 2.09499 A62 2.09828 0.00002 0.00025 -0.00052 -0.00027 2.09801 A63 2.10990 0.00009 -0.00003 0.00035 0.00032 2.11022 A64 2.08320 0.00007 -0.00075 0.00218 0.00143 2.08464 A65 2.09005 -0.00016 0.00078 -0.00255 -0.00177 2.08828 A66 2.10688 -0.00085 -0.00162 0.00182 0.00017 2.10705 A67 2.13792 0.00062 0.00116 -0.00116 -0.00003 2.13789 A68 2.03827 0.00024 0.00046 -0.00048 -0.00004 2.03824 A69 2.09499 -0.00012 0.00026 -0.00113 -0.00087 2.09412 A70 2.09014 0.00000 -0.00052 0.00128 0.00077 2.09090 A71 2.09806 0.00012 0.00025 -0.00015 0.00010 2.09816 A72 2.06929 -0.00020 0.00083 -0.00256 -0.00173 2.06757 A73 2.07537 -0.00005 -0.00010 0.00017 0.00007 2.07543 A74 2.13852 0.00024 -0.00073 0.00240 0.00166 2.14018 A75 2.06152 -0.00009 0.00051 -0.00150 -0.00100 2.06053 A76 2.10017 0.00015 -0.00105 0.00321 0.00215 2.10233 A77 2.12149 -0.00007 0.00054 -0.00170 -0.00116 2.12033 A78 2.08052 -0.00001 0.00007 -0.00009 -0.00002 2.08050 A79 2.12130 -0.00007 0.00052 -0.00163 -0.00112 2.12018 A80 2.08137 0.00008 -0.00058 0.00172 0.00113 2.08251 A81 2.08029 0.00029 0.00111 -0.00203 -0.00093 2.07936 A82 2.05034 -0.00003 -0.00055 0.00125 0.00069 2.05103 A83 2.15254 -0.00026 -0.00057 0.00081 0.00024 2.15278 A84 3.14610 -0.00042 -0.00213 -0.01179 -0.01392 3.13218 A85 3.13677 0.00036 0.00252 0.00802 0.01055 3.14731 D1 -0.00292 0.00021 0.00074 0.00962 0.01035 0.00743 D2 3.12397 -0.00023 -0.00360 -0.00559 -0.00921 3.11477 D3 0.00807 -0.00014 -0.00043 -0.00659 -0.00704 0.00104 D4 -3.11291 -0.00004 0.00060 -0.00494 -0.00435 -3.11726 D5 1.22641 0.00031 -0.01950 0.06301 0.04351 1.26992 D6 -0.86997 -0.00053 -0.02328 0.06128 0.03800 -0.83197 D7 -2.97360 0.00083 -0.02089 0.06339 0.04250 -2.93110 D8 0.00313 -0.00007 -0.00004 -0.00244 -0.00249 0.00064 D9 3.11251 0.00001 -0.00016 0.00178 0.00163 3.11413 D10 -0.00288 -0.00003 -0.00069 0.00172 0.00103 -0.00185 D11 -3.13461 0.00009 -0.00147 0.00685 0.00539 -3.12922 D12 -3.10837 -0.00013 -0.00045 -0.00330 -0.00375 -3.11212 D13 0.04308 -0.00001 -0.00123 0.00183 0.00061 0.04369 D14 -1.56695 0.00028 -0.00242 0.01478 0.01236 -1.55460 D15 2.57401 -0.00017 -0.00394 0.01424 0.01030 2.58431 D16 0.53638 0.00009 -0.00380 0.01519 0.01139 0.54777 D17 1.53496 0.00041 -0.00261 0.02018 0.01756 1.55252 D18 -0.60727 -0.00004 -0.00413 0.01963 0.01551 -0.59176 D19 -2.64489 0.00022 -0.00399 0.02059 0.01660 -2.62829 D20 -0.00249 0.00014 0.00076 0.00249 0.00324 0.00076 D21 3.13279 0.00001 0.00011 0.00022 0.00033 3.13312 D22 0.00084 -0.00015 -0.00116 -0.00151 -0.00267 -0.00183 D23 -3.13433 -0.00003 -0.00050 0.00080 0.00030 -3.13402 D24 0.00126 0.00010 0.00106 -0.00018 0.00088 0.00214 D25 3.13254 -0.00002 0.00188 -0.00557 -0.00368 3.12886 D26 -0.00310 -0.00021 -0.00084 -0.00986 -0.01068 -0.01378 D27 -3.12967 0.00026 0.00367 0.00564 0.00928 -3.12039 D28 0.00965 0.00009 0.00049 0.00467 0.00516 0.01481 D29 3.14000 0.00008 -0.00042 0.00599 0.00556 -3.13763 D30 0.93381 -0.00106 -0.02039 0.03627 0.01589 0.94969 D31 3.03569 0.00093 -0.01604 0.04194 0.02590 3.06158 D32 -1.12431 -0.00021 -0.01679 0.03672 0.01993 -1.10438 D33 3.06269 -0.00103 -0.01841 0.03314 0.01474 3.07743 D34 -1.11862 0.00096 -0.01406 0.03881 0.02475 -1.09387 D35 1.00457 -0.00017 -0.01480 0.03359 0.01879 1.02336 D36 -1.13659 -0.00085 -0.01773 0.03340 0.01567 -1.12092 D37 0.96529 0.00114 -0.01338 0.03906 0.02568 0.99097 D38 3.08848 0.00000 -0.01413 0.03385 0.01972 3.10820 D39 -1.05728 0.00024 0.00443 -0.00043 0.00400 -1.05328 D40 1.07326 0.00030 0.00640 0.00769 0.01410 1.08737 D41 3.13725 0.00054 0.00620 0.00530 0.01150 -3.13443 D42 3.12042 0.00011 0.00135 -0.00046 0.00088 3.12130 D43 -1.03222 0.00017 0.00332 0.00766 0.01099 -1.02124 D44 1.03176 0.00042 0.00312 0.00528 0.00839 1.04014 D45 1.00922 -0.00057 0.00100 0.00088 0.00187 1.01109 D46 3.13977 -0.00051 0.00297 0.00900 0.01197 -3.13144 D47 -1.07943 -0.00026 0.00276 0.00662 0.00937 -1.07006 D48 0.00144 0.00034 -0.00868 -0.05143 -0.06011 -0.05867 D49 -3.12378 0.00009 -0.00804 -0.06503 -0.07306 3.08634 D50 2.08816 -0.00062 -0.00994 -0.05394 -0.06388 2.02428 D51 -1.03706 -0.00087 -0.00929 -0.06754 -0.07684 -1.11390 D52 -2.08942 -0.00065 -0.00884 -0.05639 -0.06523 -2.15465 D53 1.06853 -0.00090 -0.00819 -0.06999 -0.07818 0.99036 D54 1.00658 0.00114 -0.00014 0.01233 0.01219 1.01877 D55 3.10131 0.00117 0.00051 0.01105 0.01156 3.11287 D56 -1.09315 0.00116 0.00133 0.00881 0.01014 -1.08301 D57 -1.13176 -0.00119 -0.00473 0.00130 -0.00342 -1.13518 D58 0.96296 -0.00116 -0.00408 0.00003 -0.00405 0.95892 D59 3.05169 -0.00117 -0.00326 -0.00222 -0.00547 3.04622 D60 3.08711 0.00000 -0.00221 0.00571 0.00349 3.09060 D61 -1.10135 0.00003 -0.00156 0.00443 0.00287 -1.09848 D62 0.98738 0.00002 -0.00075 0.00219 0.00144 0.98882 D63 2.38923 -0.00003 -0.00766 0.00633 -0.00134 2.38789 D64 -0.76866 -0.00054 -0.01252 -0.01053 -0.02307 -0.79173 D65 -1.74257 0.00031 -0.00542 0.01411 0.00871 -1.73386 D66 1.38273 -0.00020 -0.01028 -0.00274 -0.01302 1.36971 D67 0.32774 -0.00015 -0.00754 0.00966 0.00213 0.32987 D68 -2.83015 -0.00065 -0.01240 -0.00720 -0.01960 -2.84975 D69 -0.01166 0.00007 0.00008 0.00269 0.00278 -0.00888 D70 -3.14110 0.00008 0.00108 0.00125 0.00233 -3.13877 D71 3.10721 -0.00004 -0.00103 0.00079 -0.00025 3.10696 D72 -0.02224 -0.00003 -0.00004 -0.00065 -0.00069 -0.02293 D73 2.88473 -0.00006 0.00131 -0.00722 -0.00591 2.87881 D74 -0.25895 -0.00007 0.00061 -0.00585 -0.00524 -0.26419 D75 -0.26961 -0.00008 0.00026 -0.00572 -0.00546 -0.27508 D76 2.86989 -0.00009 -0.00044 -0.00435 -0.00479 2.86510 D77 3.12924 0.00002 -0.00094 0.00292 0.00198 3.13122 D78 -0.03005 0.00001 -0.00167 0.00449 0.00281 -0.02723 D79 -0.01030 0.00003 -0.00025 0.00157 0.00131 -0.00898 D80 3.11360 0.00002 -0.00099 0.00314 0.00215 3.11576 D81 -3.13224 -0.00001 0.00104 -0.00308 -0.00204 -3.13428 D82 0.00077 -0.00004 0.00177 -0.00581 -0.00404 -0.00326 D83 0.00732 -0.00002 0.00036 -0.00175 -0.00139 0.00593 D84 3.14033 -0.00005 0.00110 -0.00448 -0.00338 3.13695 D85 0.00608 0.00000 -0.00014 0.00022 0.00008 0.00617 D86 3.13893 -0.00001 -0.00030 0.00031 0.00001 3.13894 D87 -3.11805 0.00001 0.00060 -0.00135 -0.00076 -3.11881 D88 0.01479 -0.00001 0.00043 -0.00126 -0.00083 0.01396 D89 3.14020 -0.00003 0.00045 -0.00221 -0.00176 3.13844 D90 0.00124 -0.00002 0.00043 -0.00186 -0.00143 -0.00019 D91 0.00733 -0.00002 0.00060 -0.00228 -0.00167 0.00566 D92 -3.13163 -0.00001 0.00058 -0.00192 -0.00134 -3.13297 D93 3.14006 0.00004 -0.00035 0.00203 0.00169 -3.14144 D94 0.00222 0.00003 -0.00095 0.00337 0.00242 0.00463 D95 -0.00417 0.00003 -0.00032 0.00168 0.00136 -0.00281 D96 3.14118 0.00002 -0.00093 0.00302 0.00209 -3.13992 D97 -0.00018 0.00000 -0.00007 0.00014 0.00006 -0.00012 D98 -3.13317 0.00003 -0.00081 0.00285 0.00204 -3.13112 D99 3.13765 0.00000 0.00053 -0.00119 -0.00066 3.13699 D100 0.00467 0.00003 -0.00020 0.00152 0.00132 0.00599 D101 -3.12784 -0.00004 0.00059 -0.00480 -0.00421 -3.13206 D102 0.01380 -0.00012 -0.00147 -0.00242 -0.00389 0.00991 D103 -0.00171 0.00019 -0.00001 0.00804 0.00802 0.00631 D104 3.13993 0.00012 -0.00207 0.01042 0.00835 -3.13491 D105 -0.01001 -0.00025 -0.00137 -0.00156 -0.00293 -0.01294 D106 3.12691 0.00008 -0.00057 0.00635 0.00578 3.13269 D107 -3.13585 -0.00048 -0.00073 -0.01468 -0.01540 3.13194 D108 0.00108 -0.00015 0.00007 -0.00676 -0.00669 -0.00562 D109 -3.14133 -0.00008 0.00037 -0.00392 -0.00355 3.13831 D110 0.00114 -0.00011 -0.00002 -0.00403 -0.00405 -0.00291 D111 0.00022 0.00000 0.00245 -0.00632 -0.00387 -0.00366 D112 -3.14050 -0.00003 0.00205 -0.00643 -0.00438 3.13831 D113 -3.14052 -0.00007 -0.00040 -0.00194 -0.00234 3.14032 D114 0.00016 0.00002 -0.00057 0.00207 0.00150 0.00166 D115 0.00019 -0.00004 -0.00001 -0.00183 -0.00183 -0.00164 D116 3.14088 0.00005 -0.00018 0.00218 0.00201 -3.14030 D117 -0.00085 0.00009 0.00007 0.00326 0.00332 0.00247 D118 3.14129 0.00015 0.00028 0.00484 0.00512 -3.13677 D119 -3.14153 0.00000 0.00024 -0.00080 -0.00056 3.14109 D120 0.00062 0.00006 0.00045 0.00078 0.00123 0.00185 D121 3.13721 0.00033 0.00069 0.00890 0.00959 -3.13639 D122 0.00021 0.00000 -0.00010 0.00112 0.00101 0.00123 D123 -0.00492 0.00027 0.00048 0.00735 0.00783 0.00291 D124 3.14126 -0.00006 -0.00031 -0.00043 -0.00074 3.14052 Item Value Threshold Converged? Maximum Force 0.002783 0.000002 NO RMS Force 0.000572 0.000001 NO Maximum Displacement 0.277807 0.000006 NO RMS Displacement 0.063564 0.000004 NO Predicted change in Energy=-2.592983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.985882 7.938566 6.685632 2 9 0 -2.049688 10.728097 2.789468 3 9 0 2.398850 9.478735 -0.084420 4 8 0 1.111274 8.401034 4.438444 5 7 0 1.156547 11.215381 5.075126 6 7 0 2.205664 10.933457 5.897933 7 7 0 2.716489 12.669264 4.531740 8 7 0 -0.487444 7.367628 6.505779 9 7 0 3.736627 4.215946 12.058219 10 6 0 3.110364 11.829562 5.532041 11 6 0 1.484643 12.249496 4.271793 12 6 0 -0.065091 10.425628 5.121945 13 6 0 -0.031793 9.188212 4.166448 14 6 0 -1.341566 8.335839 4.374329 15 6 0 -1.380782 7.112423 3.435474 16 6 0 -1.467135 7.878485 5.809802 17 6 0 -2.202486 7.239597 8.055594 18 6 0 -0.876315 7.006547 7.787294 19 6 0 2.962622 4.692563 11.330157 20 6 0 0.110651 6.417483 8.709399 21 6 0 -0.146005 6.328632 10.090312 22 6 0 0.781852 5.761902 10.952069 23 6 0 2.000414 5.274597 10.444927 24 6 0 2.272589 5.363516 9.068767 25 6 0 1.334501 5.929582 8.215899 26 6 0 0.076905 9.657771 2.712173 27 6 0 1.205003 9.348746 1.943304 28 6 0 1.292530 9.791996 0.629753 29 6 0 0.292222 10.541652 0.024173 30 6 0 -0.840046 10.852779 0.775549 31 6 0 -0.924587 10.409540 2.088300 32 1 0 4.080652 11.884336 6.006664 33 1 0 0.805867 12.661009 3.539460 34 1 0 0.939660 7.951739 5.288893 35 1 0 -2.195698 8.977483 4.147489 36 1 0 -2.758878 7.024577 8.955387 37 1 0 -1.070465 6.718432 10.500495 38 1 0 0.573217 5.701640 12.014032 39 1 0 3.210311 4.987224 8.675636 40 1 0 1.541898 5.988347 7.154627 41 1 0 2.006174 8.764489 2.375121 42 1 0 0.396635 10.868234 -1.003682 43 1 0 -1.655627 11.430559 0.357043 44 1 0 -0.907168 11.071639 4.875891 45 1 0 -0.176519 10.089753 6.152180 46 1 0 -0.509331 6.476451 3.602946 47 1 0 -2.282520 6.524614 3.620225 48 1 0 -1.388502 7.427829 2.390129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.882421 0.000000 3 F 8.786413 5.441473 0.000000 4 O 4.695787 4.257468 4.824479 0.000000 5 N 5.521862 3.967572 5.583921 2.885821 0.000000 6 N 6.044997 5.273780 6.159714 3.121052 1.362769 7 N 7.715944 5.433240 5.620437 4.561054 2.200560 8 N 2.569145 5.248269 7.497879 2.810285 4.422067 9 N 9.376284 12.720035 13.301514 9.081211 10.218242 10 C 7.323581 5.946518 6.130031 4.116688 2.098426 11 C 6.663056 4.123523 5.243041 3.870121 1.349957 12 C 4.142657 3.077429 5.837281 2.439260 1.455439 13 C 4.078547 2.887772 4.905335 1.414296 2.519377 14 C 2.864214 2.955693 5.931051 2.454544 3.876008 15 C 3.717847 3.733344 5.681083 2.979398 5.095170 16 C 1.754218 4.193099 7.228312 2.966795 4.307938 17 C 1.725996 6.318628 9.614877 5.041201 5.997762 18 C 2.555893 6.340741 8.877066 4.136411 5.403949 19 C 8.215403 11.597168 12.390233 8.042136 9.215990 20 C 3.999731 7.635054 9.588450 4.814226 6.109146 21 C 4.716846 8.733936 10.951010 6.149732 7.122433 22 C 6.093946 9.965379 11.757280 7.035684 8.026163 23 C 6.789122 10.234748 11.344633 6.829569 8.052316 24 C 6.321529 9.321502 10.036523 5.658184 7.172101 25 C 5.004343 7.995289 9.089809 4.519631 6.151081 26 C 5.303273 2.382010 3.639287 2.372619 3.029079 27 C 6.483964 3.634779 2.356657 2.670705 3.646228 28 C 7.642884 4.087918 1.353558 4.058788 4.669674 29 C 7.867468 3.628520 2.362089 4.973820 5.168471 30 C 6.930103 2.352583 3.621876 4.820323 4.754390 31 C 5.611604 1.363440 4.078277 3.701622 3.728488 32 H 8.121946 7.019139 6.761411 4.838379 3.140964 33 H 6.824750 3.528857 5.079072 4.364497 2.138010 34 H 4.166646 4.784506 5.773512 0.977026 3.277819 35 H 2.854103 2.220403 6.266593 3.369423 4.135969 36 H 2.457376 7.227557 10.693137 6.105365 6.924581 37 H 4.439677 8.746213 11.475881 6.658798 7.390315 38 H 6.786963 10.827626 12.805152 8.060133 8.882005 39 H 7.145862 9.760747 9.877789 5.832139 7.481414 40 H 4.952182 7.376946 8.082139 3.658434 5.638679 41 H 6.647050 4.525202 2.591078 2.278212 3.744164 42 H 8.896624 4.515763 2.604729 6.017850 6.135950 43 H 7.349465 2.562309 4.521425 5.787193 5.496811 44 H 4.172812 2.403442 6.170233 3.376033 2.078286 45 H 3.578365 3.901805 6.775031 2.728933 2.050402 46 H 4.215927 4.594664 5.573858 2.651120 5.234493 47 H 3.448289 4.291111 6.660814 3.963366 5.995599 48 H 4.611271 3.389455 4.967257 3.375145 5.294528 6 7 8 9 10 6 N 0.000000 7 N 2.267256 0.000000 8 N 4.509706 6.501490 0.000000 9 N 9.242181 11.364293 7.655420 0.000000 10 C 1.324901 1.364127 5.813884 10.047404 0.000000 11 C 2.212726 1.327111 5.719480 11.412176 2.099414 12 C 2.452831 3.622077 3.383008 10.056097 3.496102 13 C 3.324174 4.450193 2.999102 10.060042 4.326052 14 C 4.653152 5.938953 2.491994 10.089782 5.776337 15 C 5.790216 6.990559 3.207796 10.436914 6.842324 16 C 4.778083 6.487505 1.305815 8.918297 6.053235 17 C 6.142629 8.129893 2.315099 7.774093 7.460729 18 C 5.337500 7.454746 1.387040 6.878044 6.651409 19 C 8.308478 10.483646 6.506424 1.164612 9.196561 20 C 5.717294 7.957889 2.473143 5.404540 6.955896 21 C 6.656636 8.904786 3.747662 4.838484 7.851242 22 C 7.369975 9.626792 4.894790 3.513437 8.462575 23 C 7.262230 9.495244 5.107554 2.595743 8.266560 24 C 6.409595 8.611365 4.266516 3.520958 7.417549 25 C 5.583069 7.804245 2.883049 4.844602 6.720606 26 C 4.038323 4.398559 4.467068 11.417337 4.676560 27 C 4.376267 4.473302 5.254082 11.621800 4.760660 28 C 5.467217 5.052903 6.601026 12.948967 5.611472 29 C 6.189978 5.542740 7.259030 14.024861 6.319593 30 C 5.960006 5.482475 6.716111 13.866943 6.259718 31 C 4.958453 4.932969 5.381305 12.628807 5.491506 32 H 2.105130 2.156954 6.443390 9.774655 1.081538 33 H 3.241336 2.152943 6.204158 12.348185 3.157909 34 H 3.296110 5.097592 1.964338 8.222100 4.450684 35 H 5.124634 6.156824 3.327355 10.974714 6.181071 36 H 7.019548 9.022794 3.358225 7.727066 8.321970 37 H 7.048620 9.240101 4.088903 5.638888 8.263686 38 H 8.212396 10.446343 5.851612 3.495196 9.273874 39 H 6.639475 8.742395 4.903876 3.509094 7.530588 40 H 5.145287 7.272816 2.538041 5.657159 6.262001 41 H 4.141789 4.516949 5.023115 10.837254 4.536524 42 H 7.135063 6.266285 8.332337 15.034018 7.141720 43 H 6.771864 6.170728 7.461837 14.766332 7.046594 44 H 3.279236 3.975140 4.068464 10.961349 4.140718 45 H 2.539936 4.201095 2.762548 9.203022 3.770293 46 H 5.701146 7.044112 3.036629 9.727778 6.743842 47 H 6.691012 7.973561 3.501341 10.618842 7.802609 48 H 6.124716 6.993575 4.213562 11.404170 7.034676 11 12 13 14 15 11 C 0.000000 12 C 2.539868 0.000000 13 C 3.417914 1.563740 0.000000 14 C 4.828527 2.560377 1.576470 0.000000 15 C 5.941347 3.943673 2.581278 1.542639 0.000000 16 C 5.494015 2.987777 2.544839 1.511794 2.496346 17 C 7.280876 4.829652 4.861529 3.936323 4.694346 18 C 6.739538 4.410474 4.310847 3.692127 4.382241 19 C 10.445676 8.976468 8.971962 8.954498 9.329894 20 C 7.456043 5.382001 5.323123 4.958009 5.524636 21 C 8.459953 6.440232 6.578937 6.175006 6.813654 22 C 9.338570 7.513854 7.645016 7.375684 7.937261 23 C 9.328602 7.689835 7.672389 7.575764 7.996408 24 C 8.429029 6.831334 6.631078 6.628315 6.938285 25 C 7.451162 5.634344 5.374336 5.263940 5.623553 26 C 3.336342 2.533135 1.532063 2.553885 3.021062 27 C 3.730202 3.588394 2.549079 3.663451 3.730147 28 C 4.397802 4.735442 3.824473 4.804238 4.711558 29 C 4.730843 5.111596 4.369809 5.143805 5.118156 30 C 4.424785 4.435558 3.862933 4.420150 4.621456 31 C 3.735969 3.153093 2.570491 3.114488 3.590818 32 H 3.143625 4.483051 5.250494 6.682574 7.694767 33 H 1.079996 2.873979 3.626997 4.900567 5.964818 34 H 4.449967 2.675355 1.931960 2.487559 3.086109 35 H 4.926097 2.754301 2.174225 1.092110 2.156270 36 H 8.200202 5.789552 5.920494 4.971345 5.690019 37 H 8.713092 6.609302 6.877413 6.341878 7.082800 38 H 10.180735 8.379997 8.608530 8.304845 8.910672 39 H 8.666738 7.275521 6.963642 7.101693 7.283812 40 H 6.893184 5.138450 4.652402 4.642751 4.861863 41 H 4.001828 3.820283 2.746216 3.922746 3.914734 42 H 5.560781 6.158929 5.453097 6.193332 6.080413 43 H 5.085000 5.122889 4.709196 5.080799 5.310233 44 H 2.733686 1.089479 2.194741 2.815113 4.239634 45 H 3.310559 1.089317 2.185601 2.755775 4.206570 46 H 6.144211 4.254492 2.810556 2.178296 1.091758 47 H 6.884063 4.731814 3.529715 2.175915 1.092146 48 H 5.919805 4.266267 2.845157 2.182599 1.091919 16 17 18 19 20 16 C 0.000000 17 C 2.447958 0.000000 18 C 2.240495 1.372962 0.000000 19 C 7.761905 6.624839 5.713479 0.000000 20 C 3.609931 2.540460 1.473560 4.239983 0.000000 21 C 4.740274 3.032993 2.509346 3.725252 1.407369 22 C 5.998398 4.413550 3.783446 2.458088 2.431022 23 C 6.347323 5.218669 4.282317 1.431167 2.808816 24 C 5.561605 4.957065 3.775887 2.457684 2.431865 25 C 4.175726 3.775198 2.496251 3.725533 1.406911 26 C 3.891687 6.292483 5.804694 10.356172 6.816695 27 C 4.924611 7.308869 6.630987 10.624607 7.454525 28 C 6.173344 8.594939 7.980789 11.970466 8.835432 29 C 6.607669 9.034979 8.609790 13.006466 9.616387 30 C 5.880763 8.240775 7.997461 12.798762 9.139018 31 C 4.533230 6.876784 6.637862 11.541496 7.800461 32 H 6.845695 8.077719 7.178788 9.017271 7.276825 33 H 5.761382 7.670551 7.269578 11.350889 8.135921 34 H 2.463610 4.246747 3.230041 7.156219 3.839409 35 H 2.121764 4.277099 4.344368 9.826470 5.716981 36 H 3.506062 1.079553 2.215584 6.619168 2.943344 37 H 4.848265 2.744199 2.735355 4.588929 2.166479 38 H 6.884341 5.073369 4.655023 2.682382 3.412769 39 H 6.200878 5.895423 4.644064 2.682286 3.413894 40 H 3.799402 4.049417 2.699029 4.597017 2.156373 41 H 4.964464 7.232280 6.378927 9.883726 7.016019 42 H 7.670450 10.099154 9.685777 14.030210 10.688073 43 H 6.510403 8.782420 8.682617 13.679841 9.900128 44 H 3.373720 5.145183 5.000219 9.865365 6.114974 45 H 2.583141 3.981321 3.559420 8.111431 4.484128 46 H 2.784475 4.824442 4.233727 8.657165 5.144290 47 H 2.700383 4.493340 4.424267 9.503209 5.624806 48 H 3.450136 5.726735 5.437757 10.312035 6.572780 21 22 23 24 25 21 C 0.000000 22 C 1.387346 0.000000 23 C 2.417408 1.406966 0.000000 24 C 2.797249 2.434715 1.405633 0.000000 25 C 2.421686 2.796456 2.416819 1.388460 0.000000 26 C 8.097518 9.141698 9.094372 7.979219 6.765497 27 C 8.793182 9.705790 9.460918 8.233712 7.145131 28 C 10.176760 11.092910 10.828002 9.580652 8.512908 29 C 10.921023 11.937532 11.800505 10.608469 9.458431 30 C 10.378555 11.493875 11.518733 10.421035 9.182883 31 C 9.016218 10.152777 10.235062 9.187557 7.919657 32 H 8.087439 8.533659 8.228866 7.427426 6.919622 33 H 9.160716 10.126452 10.181920 9.272427 8.213443 34 H 5.183317 6.073867 5.905674 4.771063 3.579439 35 H 6.821641 8.093706 8.424752 7.566063 6.189020 36 H 2.932490 4.256508 5.285076 5.299778 4.301350 37 H 1.083891 2.133060 3.393824 3.880934 3.409623 38 H 2.147346 1.083939 2.163641 3.417130 3.880376 39 H 3.881436 3.417556 2.162597 1.084191 2.148967 40 H 3.403390 3.879371 3.397905 2.142021 1.082943 41 H 8.371944 9.169435 8.792107 7.512821 6.527061 42 H 11.999131 13.006268 12.842567 11.630793 10.500978 43 H 11.092572 12.260896 12.370446 11.319630 10.048047 44 H 7.089829 8.244152 8.548327 7.763615 6.528513 45 H 5.445718 6.533583 6.808263 6.069755 4.883558 46 H 6.499213 7.495822 7.386202 6.233210 4.997812 47 H 6.816534 7.982985 8.153688 7.196095 5.878531 48 H 7.876856 8.988469 9.000052 7.891083 6.602961 26 27 28 29 30 26 C 0.000000 27 C 1.399736 0.000000 28 C 2.415001 1.389082 0.000000 29 C 2.837772 2.437060 1.389003 0.000000 30 C 2.453437 2.794279 2.386294 1.394058 0.000000 31 C 1.399057 2.383582 2.724762 2.399729 1.388137 32 H 5.642805 5.586543 6.408016 7.207302 7.255477 33 H 3.199254 3.698392 4.115151 4.136756 3.690248 34 H 3.208485 3.635244 5.021817 5.902889 5.652757 35 H 2.772661 4.069525 5.020521 5.063409 4.089561 36 H 7.345278 8.383521 9.663783 10.072022 9.232920 37 H 8.403222 9.236981 10.604814 11.235090 10.569792 38 H 10.120369 10.729402 12.118177 12.932957 12.443273 39 H 8.197264 8.268520 9.565560 10.687129 10.640559 40 H 5.945273 6.209964 7.556712 8.552055 8.368332 41 H 2.152588 1.081525 2.147409 3.409237 3.875636 42 H 3.921099 3.412774 2.151517 1.083533 2.166860 43 H 3.419223 3.877290 3.383917 2.166812 1.083582 44 H 2.765700 4.003709 4.950337 5.025792 4.106727 45 H 3.476274 4.491361 5.722234 6.162499 5.470890 46 H 3.355286 3.734090 4.804104 5.475031 5.220708 47 H 4.025931 4.790678 5.692072 5.974736 5.376423 48 H 2.687707 3.258196 3.984487 4.256580 3.825958 31 32 33 34 35 31 C 0.000000 32 H 6.525413 0.000000 33 H 3.188957 4.173072 0.000000 34 H 4.445222 5.083930 5.025499 0.000000 35 H 2.811898 7.162325 4.790350 3.490763 0.000000 36 H 7.872705 8.893335 8.591219 5.289802 5.219856 37 H 9.187523 8.568261 9.342957 5.720354 6.835945 38 H 11.087284 9.306788 10.968377 7.101036 8.959940 39 H 9.481133 7.446547 9.541940 5.041253 8.102543 40 H 7.162273 6.521180 7.624669 2.774628 5.652206 41 H 3.373102 5.217759 4.240199 3.207503 4.565346 42 H 3.393579 7.984322 4.901189 6.956818 6.068747 43 H 2.138727 8.064058 4.207225 6.569692 4.547169 44 H 2.865194 5.178559 2.691957 3.648989 2.564443 45 H 4.144512 4.622252 3.795094 2.561684 3.054998 46 H 4.235065 7.489394 6.323174 2.668046 3.065211 47 H 4.391290 8.655153 6.870225 3.899177 2.510401 48 H 3.032642 7.927889 5.789852 3.754684 2.478166 36 37 38 39 40 36 H 0.000000 37 H 2.309075 0.000000 38 H 4.712571 2.454862 0.000000 39 H 6.313501 4.965102 4.313878 0.000000 40 H 4.776315 4.307238 4.963301 2.469680 0.000000 41 H 8.308605 8.926016 10.214842 7.444069 5.546728 42 H 11.131667 12.317440 14.006632 11.670143 9.575120 43 H 9.724267 11.199830 13.178530 11.592795 9.276259 44 H 6.037370 7.114299 9.054362 8.271142 6.085262 45 H 4.890998 5.574297 7.360635 6.623764 4.558441 46 H 5.831769 6.924566 8.515786 6.464187 4.130402 47 H 5.379669 6.988903 8.904410 7.621807 5.235050 48 H 6.718866 8.147542 9.972341 8.161693 5.775794 41 42 43 44 45 41 H 0.000000 42 H 4.293328 0.000000 43 H 4.958766 2.525779 0.000000 44 H 4.479324 6.025832 4.594453 0.000000 45 H 4.559237 7.220865 6.129367 1.768293 0.000000 46 H 3.615306 6.428806 6.032667 4.784810 4.434558 47 H 4.996020 6.886611 5.925339 4.913626 4.853478 48 H 3.648384 5.151800 4.497404 4.437121 4.765267 46 47 48 46 H 0.000000 47 H 1.773927 0.000000 48 H 1.774539 1.768672 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): 0.2283924 0.0714813 0.0643978 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 3103.4596698438 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.026285 0.010477 -0.016633 Rot= 1.000000 -0.000438 0.000718 -0.000352 Ang= -0.10 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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 3660. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3674 131. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 3660. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3695 3507. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44325705 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 0.000007865 0.000757636 -0.000269758 2 9 0.000169482 0.001609224 -0.000031354 3 9 -0.000432195 0.000086623 0.000169458 4 8 -0.000368357 0.000523941 -0.000427982 5 7 0.001090899 -0.000307720 0.001192265 6 7 -0.000310061 -0.001434868 0.000929604 7 7 -0.000419748 0.000558051 -0.000678572 8 7 0.000152478 0.000230303 -0.000159567 9 7 -0.000146771 0.000394161 -0.000680445 10 6 -0.002685807 0.000233365 -0.001418871 11 6 0.001599530 0.000594216 0.000703184 12 6 0.001259857 -0.000289555 -0.000830496 13 6 -0.000838783 -0.000207990 -0.000211806 14 6 0.000065039 0.000075364 0.000766400 15 6 0.000198929 0.000052941 0.000395720 16 6 -0.000564940 -0.000719536 -0.000122221 17 6 0.000084382 -0.000186663 -0.000520542 18 6 0.000618002 -0.000079329 -0.000138591 19 6 0.000192194 -0.000735357 0.001355871 20 6 0.000300533 -0.000044806 0.000002911 21 6 0.000422015 -0.000154805 -0.000732136 22 6 0.000568068 -0.000150872 -0.000605799 23 6 0.000265045 0.000100302 -0.000218438 24 6 -0.000682815 0.000175064 0.000625967 25 6 -0.000743840 0.000177451 0.000195688 26 6 -0.000404822 -0.000925401 -0.000449568 27 6 0.000026683 0.000230394 0.000366781 28 6 0.000337099 0.000090641 -0.000172394 29 6 0.000373379 -0.000277049 -0.000001551 30 6 0.000012371 -0.000099620 0.000306878 31 6 0.000057871 0.000146588 -0.000051209 32 1 -0.000046291 -0.000038014 -0.000047545 33 1 0.000067512 0.000248611 -0.000424323 34 1 0.000345803 -0.000337581 0.001215406 35 1 0.000212232 -0.000495745 0.000351217 36 1 -0.000056290 -0.000093820 0.000129270 37 1 -0.000335685 0.000217658 0.000005844 38 1 0.000205336 -0.000110580 0.000239567 39 1 0.000168187 -0.000058126 0.000154745 40 1 -0.000099477 0.000189893 -0.000262442 41 1 0.000131519 -0.000108987 0.000088705 42 1 0.000091257 0.000040421 -0.000143043 43 1 -0.000241616 0.000125143 -0.000059893 44 1 -0.000647112 0.000710420 -0.000625058 45 1 0.000106713 -0.000166239 0.000365209 46 1 0.000234433 -0.000220325 -0.000116102 47 1 -0.000435658 -0.000382875 0.000088831 48 1 0.000095553 0.000057455 -0.000249816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002685807 RMS 0.000541543 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 0.002019943 RMS 0.000519694 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 7.01D-05 DEPred=-2.59D-04 R=-2.70D-01 Trust test=-2.70D-01 RLast= 2.11D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00193 0.00230 0.00244 0.00603 0.00654 Eigenvalues --- 0.00915 0.01106 0.01149 0.01252 0.01448 Eigenvalues --- 0.01600 0.01616 0.01654 0.01738 0.01746 Eigenvalues --- 0.01923 0.02014 0.02022 0.02085 0.02092 Eigenvalues --- 0.02117 0.02125 0.02128 0.02129 0.02157 Eigenvalues --- 0.02160 0.02163 0.02167 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02397 Eigenvalues --- 0.02450 0.02490 0.02635 0.04124 0.04393 Eigenvalues --- 0.04656 0.05347 0.05363 0.05498 0.05568 Eigenvalues --- 0.05811 0.06619 0.07210 0.09622 0.12748 Eigenvalues --- 0.15515 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 0.16052 0.16690 Eigenvalues --- 0.17299 0.17806 0.19924 0.21911 0.22107 Eigenvalues --- 0.22282 0.22549 0.23183 0.23535 0.23629 Eigenvalues --- 0.23737 0.24352 0.24552 0.24664 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25269 0.26389 0.27558 0.28221 0.28846 Eigenvalues --- 0.29291 0.30659 0.32064 0.33205 0.34320 Eigenvalues --- 0.34421 0.34473 0.34520 0.34704 0.34959 Eigenvalues --- 0.35288 0.35360 0.35369 0.35389 0.35453 Eigenvalues --- 0.35469 0.35546 0.35762 0.35805 0.35912 Eigenvalues --- 0.35953 0.37498 0.40591 0.41126 0.41873 Eigenvalues --- 0.42349 0.42665 0.43320 0.44761 0.44998 Eigenvalues --- 0.45901 0.46055 0.46078 0.46368 0.46446 Eigenvalues --- 0.47223 0.47517 0.47727 0.48441 0.50410 Eigenvalues --- 0.51422 0.52602 0.52828 0.54089 0.58499 Eigenvalues --- 0.61127 0.63705 1.25357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.57043977D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.42162 0.51245 0.06593 Iteration 1 RMS(Cart)= 0.06613465 RMS(Int)= 0.00066762 Iteration 2 RMS(Cart)= 0.00147415 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31499 -0.00047 0.00203 -0.00402 -0.00200 3.31300 R2 3.26166 0.00041 0.00098 -0.00111 -0.00013 3.26153 R3 2.57653 0.00022 0.00107 -0.00160 -0.00053 2.57600 R4 2.55785 -0.00046 -0.00292 0.00455 0.00163 2.55948 R5 2.67263 0.00003 -0.00207 0.00344 0.00137 2.67400 R6 1.84631 0.00115 -0.00005 0.00107 0.00102 1.84733 R7 2.57526 -0.00126 0.00012 -0.00113 -0.00101 2.57425 R8 2.55105 0.00094 0.00171 -0.00212 -0.00041 2.55064 R9 2.75038 -0.00069 -0.00300 0.00435 0.00136 2.75174 R10 2.50370 0.00002 -0.00035 0.00059 0.00024 2.50394 R11 2.57783 -0.00023 -0.00024 0.00018 -0.00006 2.57777 R12 2.50788 -0.00196 -0.00230 0.00255 0.00025 2.50812 R13 2.46763 -0.00011 -0.00123 0.00206 0.00083 2.46846 R14 2.62113 -0.00058 -0.00062 0.00062 0.00001 2.62113 R15 2.20080 -0.00068 -0.00050 0.00063 0.00013 2.20092 R16 2.04381 -0.00007 0.00022 -0.00045 -0.00024 2.04357 R17 2.04090 0.00034 0.00071 -0.00085 -0.00014 2.04076 R18 2.95504 -0.00042 -0.00028 0.00009 -0.00019 2.95485 R19 2.05882 0.00106 0.00124 -0.00103 0.00021 2.05903 R20 2.05851 0.00039 0.00101 -0.00132 -0.00031 2.05820 R21 2.97910 -0.00003 -0.00157 0.00313 0.00156 2.98066 R22 2.89518 0.00027 0.00060 -0.00088 -0.00028 2.89490 R23 2.91517 0.00032 0.00027 -0.00003 0.00024 2.91541 R24 2.85688 -0.00095 -0.00153 0.00184 0.00030 2.85718 R25 2.06379 -0.00053 0.00063 -0.00148 -0.00085 2.06293 R26 2.06312 0.00030 0.00046 -0.00046 0.00000 2.06313 R27 2.06386 0.00058 0.00103 -0.00106 -0.00004 2.06382 R28 2.06343 0.00026 0.00074 -0.00094 -0.00021 2.06322 R29 2.59452 0.00032 0.00029 -0.00033 -0.00003 2.59449 R30 2.04006 0.00016 0.00039 -0.00050 -0.00011 2.03995 R31 2.78462 0.00013 0.00000 0.00017 0.00017 2.78480 R32 2.70451 0.00059 0.00077 -0.00073 0.00004 2.70455 R33 2.65954 -0.00045 -0.00060 0.00062 0.00002 2.65956 R34 2.65868 -0.00077 -0.00071 0.00056 -0.00016 2.65852 R35 2.62170 0.00052 0.00016 0.00016 0.00031 2.62202 R36 2.04826 0.00037 0.00080 -0.00094 -0.00014 2.04812 R37 2.65878 -0.00065 -0.00048 0.00024 -0.00024 2.65854 R38 2.04835 0.00020 0.00055 -0.00071 -0.00016 2.04819 R39 2.65626 -0.00037 -0.00046 0.00045 -0.00001 2.65625 R40 2.62381 0.00055 0.00023 0.00007 0.00030 2.62411 R41 2.04882 0.00011 0.00047 -0.00067 -0.00020 2.04862 R42 2.04647 0.00025 0.00043 -0.00047 -0.00003 2.04643 R43 2.64512 -0.00007 0.00009 -0.00025 -0.00016 2.64495 R44 2.64383 0.00085 -0.00005 0.00078 0.00072 2.64456 R45 2.62498 -0.00012 0.00044 -0.00085 -0.00041 2.62457 R46 2.04379 0.00019 0.00015 -0.00003 0.00012 2.04391 R47 2.62484 -0.00036 0.00031 -0.00081 -0.00050 2.62434 R48 2.63439 0.00032 0.00006 0.00017 0.00023 2.63462 R49 2.04758 0.00016 0.00043 -0.00055 -0.00012 2.04746 R50 2.62320 0.00002 -0.00006 0.00014 0.00008 2.62328 R51 2.04767 0.00027 0.00052 -0.00058 -0.00006 2.04762 A1 1.56025 -0.00060 -0.00133 0.00155 0.00022 1.56047 A2 1.85604 0.00073 0.00282 -0.00302 -0.00019 1.85585 A3 1.90780 0.00080 -0.00063 0.00241 0.00178 1.90958 A4 2.11122 -0.00035 -0.00220 0.00299 0.00079 2.11200 A5 2.26375 -0.00045 0.00275 -0.00523 -0.00247 2.26127 A6 1.79160 -0.00187 -0.00012 -0.00284 -0.00297 1.78864 A7 1.78948 -0.00119 0.00046 -0.00308 -0.00262 1.78685 A8 1.96485 0.00000 -0.00030 0.00071 0.00041 1.96527 A9 2.00610 0.00196 0.00017 0.00317 0.00334 2.00944 A10 2.12429 -0.00099 0.00024 -0.00216 -0.00192 2.12237 A11 2.15275 -0.00097 -0.00040 -0.00102 -0.00143 2.15133 A12 1.92979 0.00030 0.00012 0.00035 0.00046 1.93026 A13 2.14438 0.00018 0.00016 0.00031 0.00048 2.14486 A14 2.20891 -0.00048 -0.00025 -0.00072 -0.00096 2.20795 A15 1.97345 0.00120 -0.00003 0.00204 0.00201 1.97546 A16 1.89625 -0.00045 0.00179 -0.00397 -0.00218 1.89407 A17 1.85834 -0.00039 -0.00090 0.00068 -0.00022 1.85811 A18 1.92589 -0.00041 -0.00169 0.00224 0.00055 1.92643 A19 1.91355 -0.00029 0.00073 -0.00162 -0.00089 1.91266 A20 1.89374 0.00033 0.00016 0.00052 0.00067 1.89442 A21 1.91786 0.00047 0.00155 -0.00336 -0.00180 1.91606 A22 1.92324 -0.00094 -0.00456 0.00617 0.00161 1.92486 A23 1.87109 -0.00017 0.00105 -0.00357 -0.00253 1.86856 A24 1.90666 0.00009 -0.00043 0.00187 0.00144 1.90810 A25 1.91664 -0.00099 -0.00099 0.00055 -0.00044 1.91620 A26 1.92819 0.00153 0.00340 -0.00177 0.00162 1.92981 A27 1.94945 0.00045 -0.00091 0.00144 0.00056 1.95000 A28 1.93669 -0.00071 -0.00548 0.00795 0.00247 1.93916 A29 1.88045 0.00026 0.00311 -0.00356 -0.00046 1.87999 A30 1.91330 -0.00028 -0.00073 -0.00082 -0.00152 1.91178 A31 1.89616 -0.00013 0.00207 -0.00298 -0.00091 1.89525 A32 1.88599 0.00043 0.00224 -0.00244 -0.00021 1.88578 A33 1.92658 0.00018 -0.00069 0.00144 0.00076 1.92734 A34 1.92290 0.00009 0.00091 -0.00114 -0.00023 1.92267 A35 1.93237 -0.00004 -0.00011 -0.00003 -0.00014 1.93223 A36 1.89608 -0.00010 0.00028 -0.00056 -0.00028 1.89580 A37 1.89733 -0.00013 -0.00077 0.00078 0.00001 1.89734 A38 1.88765 0.00000 0.00038 -0.00051 -0.00014 1.88751 A39 1.97887 0.00062 0.00100 -0.00113 -0.00010 1.97876 A40 2.13603 0.00087 -0.00086 0.00237 0.00154 2.13757 A41 2.16773 -0.00149 0.00010 -0.00179 -0.00166 2.16607 A42 1.93055 0.00039 0.00037 0.00005 0.00043 1.93098 A43 2.10399 -0.00015 0.00080 -0.00152 -0.00072 2.10327 A44 2.24836 -0.00024 -0.00114 0.00147 0.00033 2.24868 A45 1.99015 -0.00041 0.00028 -0.00126 -0.00097 1.98917 A46 2.08799 0.00009 -0.00081 0.00163 0.00082 2.08881 A47 2.20499 0.00031 0.00052 -0.00037 0.00014 2.20513 A48 2.11425 0.00026 0.00102 -0.00133 -0.00031 2.11394 A49 2.09644 0.00005 -0.00041 0.00084 0.00043 2.09687 A50 2.07250 -0.00031 -0.00060 0.00049 -0.00012 2.07238 A51 2.10982 0.00021 0.00034 -0.00023 0.00011 2.10993 A52 2.09920 -0.00026 -0.00067 0.00057 -0.00009 2.09911 A53 2.07404 0.00005 0.00032 -0.00033 -0.00001 2.07403 A54 2.09074 0.00025 0.00084 -0.00098 -0.00015 2.09059 A55 2.09733 0.00014 0.00074 -0.00079 -0.00005 2.09728 A56 2.09508 -0.00040 -0.00158 0.00178 0.00020 2.09528 A57 2.09462 0.00011 0.00047 -0.00054 -0.00008 2.09454 A58 2.09568 0.00050 0.00128 -0.00140 -0.00012 2.09556 A59 2.09288 -0.00061 -0.00174 0.00194 0.00020 2.09308 A60 2.09018 0.00045 0.00136 -0.00153 -0.00018 2.09000 A61 2.09499 -0.00043 -0.00156 0.00174 0.00018 2.09517 A62 2.09801 -0.00001 0.00021 -0.00021 0.00000 2.09801 A63 2.11022 0.00001 -0.00019 0.00033 0.00014 2.11036 A64 2.08464 -0.00022 -0.00098 0.00117 0.00019 2.08483 A65 2.08828 0.00021 0.00118 -0.00151 -0.00033 2.08795 A66 2.10705 -0.00192 -0.00042 -0.00217 -0.00259 2.10446 A67 2.13789 0.00202 0.00025 0.00240 0.00266 2.14055 A68 2.03824 -0.00010 0.00011 -0.00023 -0.00011 2.03813 A69 2.09412 0.00025 0.00055 -0.00060 -0.00005 2.09408 A70 2.09090 -0.00014 -0.00055 0.00067 0.00012 2.09102 A71 2.09816 -0.00011 -0.00001 -0.00007 -0.00008 2.09808 A72 2.06757 0.00008 0.00117 -0.00178 -0.00061 2.06696 A73 2.07543 -0.00010 -0.00006 0.00000 -0.00006 2.07537 A74 2.14018 0.00003 -0.00111 0.00178 0.00067 2.14086 A75 2.06053 -0.00001 0.00068 -0.00120 -0.00052 2.06001 A76 2.10233 -0.00007 -0.00146 0.00229 0.00083 2.10316 A77 2.12033 0.00008 0.00078 -0.00109 -0.00031 2.12002 A78 2.08050 0.00020 0.00002 0.00030 0.00033 2.08083 A79 2.12018 -0.00004 0.00075 -0.00128 -0.00053 2.11965 A80 2.08251 -0.00016 -0.00077 0.00098 0.00020 2.08271 A81 2.07936 0.00114 0.00076 0.00033 0.00109 2.08045 A82 2.05103 -0.00077 -0.00051 -0.00026 -0.00077 2.05026 A83 2.15278 -0.00036 -0.00025 -0.00006 -0.00031 2.15247 A84 3.13218 0.00080 0.00762 0.00190 0.00953 3.14170 A85 3.14731 -0.00035 -0.00559 0.00352 -0.00207 3.14524 D1 0.00743 -0.00027 -0.00584 0.00515 -0.00069 0.00674 D2 3.11477 -0.00021 0.00460 -0.01186 -0.00726 3.10750 D3 0.00104 0.00023 0.00398 -0.00236 0.00162 0.00266 D4 -3.11726 0.00010 0.00263 -0.00230 0.00035 -3.11692 D5 1.26992 0.00000 -0.02906 0.04261 0.01354 1.28346 D6 -0.83197 0.00018 -0.02663 0.03852 0.01188 -0.82008 D7 -2.93110 -0.00103 -0.02876 0.03929 0.01053 -2.92057 D8 0.00064 0.00006 0.00143 -0.00183 -0.00039 0.00025 D9 3.11413 0.00011 -0.00097 0.00382 0.00284 3.11698 D10 -0.00185 -0.00005 -0.00073 0.00065 -0.00008 -0.00194 D11 -3.12922 -0.00008 -0.00341 0.00492 0.00151 -3.12771 D12 -3.11212 -0.00011 0.00208 -0.00584 -0.00376 -3.11589 D13 0.04369 -0.00014 -0.00060 -0.00157 -0.00217 0.04152 D14 -1.55460 -0.00004 -0.00763 0.01349 0.00586 -1.54874 D15 2.58431 0.00000 -0.00675 0.01213 0.00538 2.58969 D16 0.54777 0.00005 -0.00735 0.01315 0.00580 0.55358 D17 1.55252 0.00005 -0.01068 0.02060 0.00991 1.56244 D18 -0.59176 0.00009 -0.00980 0.01923 0.00944 -0.58232 D19 -2.62829 0.00013 -0.01040 0.02026 0.00986 -2.61843 D20 0.00076 -0.00006 -0.00172 0.00249 0.00076 0.00152 D21 3.13312 0.00002 -0.00017 0.00064 0.00047 3.13360 D22 -0.00183 0.00003 0.00131 -0.00213 -0.00081 -0.00264 D23 -3.13402 -0.00005 -0.00028 -0.00024 -0.00052 -3.13454 D24 0.00214 0.00001 -0.00030 0.00080 0.00050 0.00264 D25 3.12886 0.00005 0.00250 -0.00365 -0.00115 3.12771 D26 -0.01378 0.00022 0.00601 -0.00646 -0.00045 -0.01424 D27 -3.12039 0.00011 -0.00463 0.01081 0.00617 -3.11422 D28 0.01481 -0.00005 -0.00289 0.00464 0.00176 0.01657 D29 -3.13763 -0.00009 -0.00330 0.00393 0.00063 -3.13700 D30 0.94969 0.00011 -0.01327 0.01637 0.00311 0.95280 D31 3.06158 -0.00070 -0.01818 0.02306 0.00488 3.06646 D32 -1.10438 0.00063 -0.01489 0.02241 0.00752 -1.09686 D33 3.07743 0.00007 -0.01221 0.01430 0.00210 3.07953 D34 -1.09387 -0.00074 -0.01713 0.02099 0.00387 -1.09000 D35 1.02336 0.00059 -0.01383 0.02034 0.00651 1.02987 D36 -1.12092 0.00003 -0.01261 0.01532 0.00271 -1.11821 D37 0.99097 -0.00077 -0.01753 0.02201 0.00448 0.99545 D38 3.10820 0.00055 -0.01423 0.02135 0.00712 3.11532 D39 -1.05328 -0.00006 -0.00143 -0.03766 -0.03909 -1.09237 D40 1.08737 -0.00061 -0.00688 -0.03198 -0.03888 1.04849 D41 -3.13443 -0.00034 -0.00541 -0.03259 -0.03801 3.11074 D42 3.12130 -0.00011 -0.00024 -0.03856 -0.03879 3.08251 D43 -1.02124 -0.00066 -0.00569 -0.03288 -0.03858 -1.05982 D44 1.04014 -0.00038 -0.00423 -0.03349 -0.03771 1.00243 D45 1.01109 0.00009 -0.00088 -0.03933 -0.04020 0.97089 D46 -3.13144 -0.00045 -0.00633 -0.03365 -0.03999 3.11175 D47 -1.07006 -0.00018 -0.00487 -0.03426 -0.03912 -1.10918 D48 -0.05867 0.00061 0.03303 0.02605 0.05908 0.00041 D49 3.08634 0.00116 0.04065 0.02579 0.06644 -3.13041 D50 2.02428 0.00052 0.03496 0.02023 0.05519 2.07947 D51 -1.11390 0.00107 0.04258 0.01997 0.06256 -1.05134 D52 -2.15465 0.00097 0.03596 0.02178 0.05774 -2.09691 D53 0.99036 0.00152 0.04358 0.02152 0.06510 1.05546 D54 1.01877 -0.00048 -0.00708 0.00840 0.00133 1.02009 D55 3.11287 -0.00044 -0.00659 0.00789 0.00131 3.11418 D56 -1.08301 -0.00041 -0.00560 0.00650 0.00090 -1.08211 D57 -1.13518 0.00031 0.00103 -0.00217 -0.00114 -1.13632 D58 0.95892 0.00035 0.00153 -0.00267 -0.00115 0.95777 D59 3.04622 0.00039 0.00251 -0.00407 -0.00156 3.04466 D60 3.09060 0.00003 -0.00246 0.00298 0.00051 3.09112 D61 -1.09848 0.00007 -0.00197 0.00247 0.00050 -1.09798 D62 0.98882 0.00010 -0.00098 0.00108 0.00009 0.98891 D63 2.38789 -0.00008 -0.00076 -0.00612 -0.00687 2.38102 D64 -0.79173 0.00003 0.01084 -0.02496 -0.01412 -0.80585 D65 -1.73386 -0.00019 -0.00612 0.00060 -0.00553 -1.73939 D66 1.36971 -0.00008 0.00547 -0.01825 -0.01278 1.35693 D67 0.32987 -0.00025 -0.00274 -0.00486 -0.00760 0.32227 D68 -2.84975 -0.00014 0.00886 -0.02371 -0.01485 -2.86460 D69 -0.00888 -0.00016 -0.00159 -0.00065 -0.00224 -0.01112 D70 -3.13877 -0.00011 -0.00113 0.00011 -0.00103 -3.13980 D71 3.10696 -0.00001 -0.00006 -0.00078 -0.00084 3.10612 D72 -0.02293 0.00003 0.00039 -0.00002 0.00037 -0.02256 D73 2.87881 0.00003 0.00368 -0.00552 -0.00184 2.87697 D74 -0.26419 0.00002 0.00315 -0.00490 -0.00175 -0.26594 D75 -0.27508 -0.00002 0.00321 -0.00634 -0.00313 -0.27821 D76 2.86510 -0.00003 0.00268 -0.00572 -0.00304 2.86207 D77 3.13122 -0.00002 -0.00133 0.00188 0.00055 3.13177 D78 -0.02723 -0.00003 -0.00196 0.00258 0.00061 -0.02662 D79 -0.00898 -0.00001 -0.00081 0.00127 0.00046 -0.00852 D80 3.11576 -0.00003 -0.00144 0.00196 0.00052 3.11628 D81 -3.13428 0.00002 0.00139 -0.00192 -0.00053 -3.13481 D82 -0.00326 0.00006 0.00269 -0.00346 -0.00077 -0.00404 D83 0.00593 0.00001 0.00088 -0.00131 -0.00044 0.00549 D84 3.13695 0.00005 0.00218 -0.00286 -0.00068 3.13627 D85 0.00617 -0.00001 -0.00008 -0.00002 -0.00009 0.00608 D86 3.13894 -0.00001 -0.00007 -0.00007 -0.00014 3.13880 D87 -3.11881 0.00001 0.00056 -0.00071 -0.00016 -3.11896 D88 0.01396 0.00001 0.00057 -0.00077 -0.00020 0.01376 D89 3.13844 0.00001 0.00111 -0.00167 -0.00056 3.13788 D90 -0.00019 0.00002 0.00091 -0.00122 -0.00030 -0.00050 D91 0.00566 0.00001 0.00109 -0.00160 -0.00051 0.00514 D92 -3.13297 0.00002 0.00089 -0.00115 -0.00026 -3.13323 D93 -3.14144 -0.00001 -0.00105 0.00162 0.00058 -3.14086 D94 0.00463 -0.00003 -0.00159 0.00214 0.00056 0.00519 D95 -0.00281 -0.00002 -0.00085 0.00117 0.00032 -0.00249 D96 -3.13992 -0.00004 -0.00139 0.00169 0.00030 -3.13963 D97 -0.00012 0.00000 -0.00005 0.00010 0.00005 -0.00007 D98 -3.13112 -0.00004 -0.00134 0.00164 0.00030 -3.13083 D99 3.13699 0.00002 0.00049 -0.00041 0.00008 3.13706 D100 0.00599 -0.00002 -0.00080 0.00112 0.00032 0.00631 D101 -3.13206 0.00011 0.00255 -0.00037 0.00218 -3.12988 D102 0.00991 0.00027 0.00196 0.00311 0.00506 0.01497 D103 0.00631 -0.00041 -0.00464 -0.00012 -0.00476 0.00155 D104 -3.13491 -0.00025 -0.00524 0.00336 -0.00188 -3.13679 D105 -0.01294 0.00060 0.00142 0.00365 0.00507 -0.00788 D106 3.13269 -0.00018 -0.00346 0.00101 -0.00245 3.13024 D107 3.13194 0.00114 0.00876 0.00341 0.01217 -3.13908 D108 -0.00562 0.00036 0.00389 0.00076 0.00465 -0.00096 D109 3.13831 0.00018 0.00213 -0.00039 0.00173 3.14004 D110 -0.00291 0.00016 0.00234 -0.00073 0.00160 -0.00131 D111 -0.00366 0.00002 0.00273 -0.00389 -0.00117 -0.00482 D112 3.13831 0.00000 0.00294 -0.00423 -0.00129 3.13701 D113 3.14032 0.00014 0.00127 0.00060 0.00187 -3.14099 D114 0.00166 -0.00009 -0.00098 0.00043 -0.00055 0.00111 D115 -0.00164 0.00015 0.00106 0.00094 0.00200 0.00036 D116 -3.14030 -0.00008 -0.00120 0.00077 -0.00042 -3.14072 D117 0.00247 -0.00021 -0.00191 -0.00030 -0.00220 0.00026 D118 -3.13677 -0.00037 -0.00290 -0.00125 -0.00416 -3.14093 D119 3.14109 0.00002 0.00037 -0.00012 0.00025 3.14134 D120 0.00185 -0.00014 -0.00062 -0.00108 -0.00170 0.00015 D121 -3.13639 -0.00082 -0.00541 -0.00316 -0.00857 3.13823 D122 0.00123 -0.00005 -0.00061 -0.00056 -0.00117 0.00006 D123 0.00291 -0.00066 -0.00443 -0.00223 -0.00666 -0.00376 D124 3.14052 0.00011 0.00037 0.00037 0.00074 3.14126 Item Value Threshold Converged? Maximum Force 0.002020 0.000002 NO RMS Force 0.000520 0.000001 NO Maximum Displacement 0.354101 0.000006 NO RMS Displacement 0.066526 0.000004 NO Predicted change in Energy=-2.769891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981173 7.953649 6.720993 2 9 0 -1.976876 10.839557 2.773713 3 9 0 2.405437 9.291353 -0.056818 4 8 0 1.103424 8.452346 4.501881 5 7 0 1.111549 11.287126 5.054945 6 7 0 2.156673 11.038061 5.892420 7 7 0 2.652515 12.754256 4.492215 8 7 0 -0.488074 7.370013 6.518891 9 7 0 3.760035 4.134563 12.003809 10 6 0 3.049227 11.940816 5.512848 11 6 0 1.429602 12.308775 4.232217 12 6 0 -0.101368 10.483215 5.109290 13 6 0 -0.044030 9.219485 4.190233 14 6 0 -1.350004 8.360638 4.401594 15 6 0 -1.390255 7.140769 3.457968 16 6 0 -1.469417 7.895122 5.835136 17 6 0 -2.193761 7.232699 8.077102 18 6 0 -0.870261 6.996320 7.798804 19 6 0 2.976599 4.622850 11.293683 20 6 0 0.118861 6.391167 8.708240 21 6 0 -0.129460 6.290346 10.089865 22 6 0 0.800278 5.709188 10.940176 23 6 0 2.012208 5.219094 10.420334 24 6 0 2.276073 5.319309 9.043339 25 6 0 1.336069 5.899828 8.202120 26 6 0 0.086607 9.648862 2.725537 27 6 0 1.200771 9.268303 1.968681 28 6 0 1.313355 9.676168 0.645840 29 6 0 0.353602 10.460075 0.018972 30 6 0 -0.762677 10.846302 0.759567 31 6 0 -0.873042 10.438252 2.081823 32 1 0 4.014579 12.020325 5.993709 33 1 0 0.750206 12.694782 3.486792 34 1 0 0.918683 8.016402 5.357135 35 1 0 -2.207148 8.999673 4.181016 36 1 0 -2.746581 7.009968 8.977153 37 1 0 -1.048718 6.681928 10.509732 38 1 0 0.598025 5.639989 12.002742 39 1 0 3.208545 4.940646 8.640410 40 1 0 1.537013 5.966998 7.140124 41 1 0 1.970444 8.654200 2.416253 42 1 0 0.476621 10.757666 -1.015540 43 1 0 -1.545298 11.457207 0.325533 44 1 0 -0.946919 11.113472 4.835374 45 1 0 -0.221049 10.174876 6.147007 46 1 0 -0.516577 6.506004 3.618276 47 1 0 -2.289570 6.549929 3.644730 48 1 0 -1.404109 7.460435 2.414095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.991803 0.000000 3 F 8.760351 5.441830 0.000000 4 O 4.675157 4.263049 4.814655 0.000000 5 N 5.535175 3.865580 5.638029 2.888239 0.000000 6 N 6.049594 5.181888 6.205345 3.119111 1.362234 7 N 7.729924 5.296280 5.722451 4.572330 2.200843 8 N 2.568466 5.317953 7.436659 2.787946 4.477244 9 N 9.377497 12.769642 13.186590 9.054268 10.317963 10 C 7.329586 5.829009 6.201234 4.120391 2.095610 11 C 6.679526 3.986217 5.334127 3.879581 1.349742 12 C 4.158073 3.016526 5.864578 2.438216 1.456157 13 C 4.078467 2.892586 4.903315 1.415019 2.521553 14 C 2.864605 3.031172 5.903135 2.457189 3.879490 15 C 3.720098 3.807014 5.602322 3.004734 5.099180 16 C 1.753162 4.277793 7.188816 2.950860 4.333102 17 C 1.725925 6.417351 9.568246 5.014098 6.041266 18 C 2.556190 6.422352 8.815224 4.109154 5.465103 19 C 8.215763 11.652220 12.286375 8.018877 9.317341 20 C 4.000089 7.707068 9.511348 4.786573 6.188894 21 C 4.716793 8.811035 10.880576 6.117174 7.201273 22 C 6.094135 10.036154 11.676572 7.004888 8.114570 23 C 6.789460 10.294329 11.247606 6.804990 8.149822 24 C 6.322316 9.373842 9.930092 5.640555 7.271743 25 C 5.005047 8.052585 8.991999 4.501249 6.243245 26 C 5.314949 2.382863 3.639545 2.370857 3.026641 27 C 6.465404 3.635156 2.356777 2.663149 3.688988 28 C 7.636592 4.087413 1.354420 4.051032 4.698523 29 C 7.894301 3.628186 2.362559 4.968872 5.159411 30 C 6.987686 2.351831 3.622334 4.818534 4.707156 31 C 5.669160 1.363161 4.078920 3.702286 3.674050 32 H 8.124490 6.903631 6.829751 4.840542 3.137904 33 H 6.845552 3.374511 5.184621 4.376463 2.138028 34 H 4.131939 4.798805 5.757328 0.977566 3.290312 35 H 2.853904 2.327809 6.270587 3.370818 4.124312 36 H 2.456791 7.330816 10.647095 6.077092 6.968713 37 H 4.439167 8.831384 11.418944 6.622716 7.458506 38 H 6.786792 10.901403 12.729186 8.026686 8.968041 39 H 7.146675 9.803259 9.757839 5.821598 7.584904 40 H 4.953429 7.426626 7.975053 3.650381 5.729987 41 H 6.598490 4.526025 2.590610 2.267667 3.825271 42 H 8.925962 4.514952 2.605677 6.012430 6.126520 43 H 7.432265 2.561510 4.521662 5.786778 5.427255 44 H 4.204549 2.320838 6.204188 3.375902 2.077416 45 H 3.589094 3.860550 6.794593 2.725395 2.050736 46 H 4.218621 4.650316 5.459181 2.682053 5.251089 47 H 3.451397 4.388320 6.577230 3.983254 5.999780 48 H 4.613000 3.446136 4.895948 3.410346 5.286416 6 7 8 9 10 6 N 0.000000 7 N 2.269749 0.000000 8 N 4.565274 6.554448 0.000000 9 N 9.358319 11.486939 7.654992 0.000000 10 C 1.325026 1.364096 5.866588 10.177201 0.000000 11 C 2.213509 1.327241 5.770418 11.517218 2.097283 12 C 2.453547 3.622469 3.439265 10.136578 3.494811 13 C 3.323816 4.456137 3.006721 10.068730 4.327030 14 C 4.657031 5.944094 2.491427 10.087908 5.779774 15 C 5.804837 6.994633 3.199333 10.420853 6.853611 16 C 4.798945 6.511907 1.306252 8.918605 6.073685 17 C 6.178988 8.174681 2.314357 7.775935 7.498712 18 C 5.397434 7.516469 1.387044 6.878326 6.710888 19 C 8.426200 10.605883 6.507649 1.164679 9.326089 20 C 5.803029 8.042585 2.473815 5.404738 7.042455 21 C 6.736894 8.991953 3.747818 4.841359 7.936053 22 C 7.464351 9.728308 4.895504 3.517232 8.564278 23 C 7.374500 9.608916 5.108730 2.595863 8.386917 24 C 6.530442 8.725415 4.268341 3.517123 7.543638 25 C 5.692938 7.904405 2.884823 4.841964 6.830859 26 C 4.030409 4.398694 4.462392 11.401223 4.668969 27 C 4.409254 4.541767 5.211536 11.558932 4.808350 28 C 5.485667 5.105152 6.561724 12.872416 5.641778 29 C 6.171104 5.527945 7.246092 13.973268 6.296163 30 C 5.908092 5.407077 6.732741 13.854073 6.190497 31 C 4.905058 4.858334 5.408315 12.635178 5.423451 32 H 2.104024 2.156005 6.494236 9.918233 1.081413 33 H 3.241900 2.152484 6.251410 12.444919 3.155766 34 H 3.309014 5.118742 1.935577 8.204892 4.468164 35 H 5.111444 6.148989 3.328163 10.976005 6.168758 36 H 7.055707 9.069826 3.357609 7.730760 8.360984 37 H 7.111258 9.315729 4.088349 5.643176 8.331741 38 H 8.300879 10.547120 5.851941 3.502088 9.371634 39 H 6.770256 8.863927 4.905880 3.502337 7.668729 40 H 5.258937 7.370390 2.540739 5.652883 6.373486 41 H 4.219148 4.645998 4.952281 10.749465 4.642685 42 H 7.114851 6.249500 8.317119 14.971632 7.116038 43 H 6.698545 6.055180 7.495369 14.769895 6.946350 44 H 3.279530 3.970624 4.130164 11.056539 4.136744 45 H 2.542334 4.201060 2.841982 9.307875 3.770332 46 H 5.732149 7.060281 3.026696 9.707229 6.770638 47 H 6.705559 7.977225 3.489803 10.597449 7.813724 48 H 6.130034 6.985651 4.206738 11.388258 7.036212 11 12 13 14 15 11 C 0.000000 12 C 2.538857 0.000000 13 C 3.423020 1.563638 0.000000 14 C 4.831426 2.562276 1.577295 0.000000 15 C 5.937957 3.944621 2.582556 1.542767 0.000000 16 C 5.518513 3.016062 2.547816 1.511954 2.495244 17 C 7.326558 4.873590 4.865841 3.936182 4.689400 18 C 6.799418 4.470248 4.318206 3.692229 4.374257 19 C 10.551348 9.058944 8.984000 8.954967 9.317068 20 C 7.534647 5.453971 5.332757 4.958183 5.514045 21 C 8.541909 6.510535 6.587322 6.175132 6.804034 22 C 9.431189 7.589699 7.654853 7.376107 7.926620 23 C 9.428457 7.770802 7.684100 7.576213 7.983992 24 C 8.527370 6.913385 6.644312 6.629020 6.925030 25 C 7.539462 5.713078 5.387025 5.264463 5.610682 26 C 3.338990 2.532539 1.531915 2.555883 3.001350 27 C 3.797424 3.610401 2.547000 3.639969 3.668486 28 C 4.450420 4.751331 3.822797 4.788506 4.652506 29 C 4.725135 5.110663 4.369966 5.149494 5.087782 30 C 4.359382 4.414663 3.864253 4.448352 4.626683 31 C 3.664044 3.124589 2.572557 3.150447 3.610357 32 H 3.141363 4.481732 5.250670 6.686321 7.710530 33 H 1.079925 2.872056 3.633638 4.902300 5.952265 34 H 4.466648 2.680875 1.932843 2.485658 3.115246 35 H 4.917187 2.738047 2.174277 1.091658 2.155374 36 H 8.248168 5.832749 5.924554 4.970963 5.684904 37 H 8.786961 6.671734 6.883652 6.341781 7.074925 38 H 10.273523 8.453737 8.617443 8.305070 8.900492 39 H 8.768474 7.358288 6.977950 7.102414 7.269609 40 H 6.977506 5.215821 4.666929 4.643697 4.848186 41 H 4.116570 3.858775 2.743112 3.879837 3.830136 42 H 5.554553 6.158160 5.453178 6.199003 6.048093 43 H 4.983711 5.090965 4.711381 5.122611 5.335524 44 H 2.727709 1.089592 2.195131 2.815802 4.228021 45 H 3.308261 1.089153 2.184736 2.759070 4.219453 46 H 6.151153 4.267754 2.813079 2.178957 1.091759 47 H 6.880530 4.733276 3.530801 2.175843 1.092127 48 H 5.902701 4.254222 2.845828 2.182532 1.091810 16 17 18 19 20 16 C 0.000000 17 C 2.447426 0.000000 18 C 2.241167 1.372945 0.000000 19 C 7.763411 6.624977 5.713656 0.000000 20 C 3.610988 2.540617 1.473650 4.240062 0.000000 21 C 4.740624 3.033246 2.509212 3.725228 1.407380 22 C 5.999272 4.413904 3.783600 2.457940 2.431248 23 C 6.348770 5.218765 4.282473 1.431187 2.808876 24 C 5.563818 4.957226 3.776328 2.457609 2.432023 25 C 4.177866 3.775165 2.496568 3.725556 1.406828 26 C 3.894408 6.298981 5.804275 10.345335 6.812220 27 C 4.895406 7.278691 6.591010 10.568323 7.407435 28 C 6.151807 8.572868 7.944474 11.902897 8.787510 29 C 6.612877 9.046462 8.603559 12.964275 9.597630 30 C 5.913572 8.285677 8.024013 12.793792 9.154602 31 C 4.572803 6.925550 6.673139 11.554090 7.827654 32 H 6.864157 8.112052 7.236066 9.159135 7.364287 33 H 5.786032 7.718305 7.327471 11.448163 8.209608 34 H 2.438485 4.207103 3.194157 7.140996 3.809332 35 H 2.121413 4.278068 4.346158 9.829438 5.719299 36 H 3.505270 1.079495 2.215687 6.619624 2.943805 37 H 4.847750 2.744479 2.734926 4.588851 2.166370 38 H 6.884716 5.073602 4.654953 2.682341 3.412860 39 H 6.203372 5.895399 4.644433 2.682284 3.413907 40 H 3.802535 4.049518 2.699691 4.596868 2.156400 41 H 4.908931 7.169832 6.307934 9.801678 6.938211 42 H 7.675478 10.111007 9.677524 13.978655 10.665186 43 H 6.561244 8.851767 8.729545 13.691468 9.934986 44 H 3.410323 5.208053 5.073336 9.961522 6.199608 45 H 2.617817 4.034014 3.640485 8.218163 4.581693 46 H 2.784244 4.818937 4.224016 8.640625 5.130759 47 H 2.698161 4.485674 4.412486 9.484337 5.609356 48 H 3.449165 5.722330 5.430975 10.299979 6.563462 21 22 23 24 25 21 C 0.000000 22 C 1.387511 0.000000 23 C 2.417340 1.406841 0.000000 24 C 2.797271 2.434742 1.405626 0.000000 25 C 2.421541 2.796492 2.416824 1.388618 0.000000 26 C 8.096890 9.138416 9.085190 7.965764 6.753471 27 C 8.751650 9.659991 9.406644 8.173225 7.086656 28 C 10.135833 11.044163 10.765437 9.509313 8.447404 29 C 10.910677 11.918186 11.764659 10.562318 9.419396 30 C 10.402507 11.509890 11.519369 10.411653 9.179539 31 C 9.049131 10.180102 10.251588 9.196913 7.933190 32 H 8.172161 8.638850 8.358304 7.564804 7.036475 33 H 9.240735 10.215379 10.273877 9.359544 8.291499 34 H 5.145543 6.042153 5.886996 4.764968 3.570440 35 H 6.824349 8.096799 8.427623 7.568787 6.191341 36 H 2.933479 4.257428 5.285458 5.299977 4.301292 37 H 1.083817 2.133141 3.393691 3.880886 3.409393 38 H 2.147393 1.083855 2.163581 3.417126 3.880329 39 H 3.881352 3.417504 2.162611 1.084085 2.149022 40 H 3.403331 3.879387 3.397786 2.141947 1.082925 41 H 8.299502 9.093935 8.710167 7.425172 6.439352 42 H 11.985587 12.981950 12.798946 11.575612 10.454783 43 H 11.137469 12.296833 12.388499 11.325935 10.061181 44 H 7.179168 8.338321 8.642448 7.852832 6.612798 45 H 5.535710 6.630230 6.914371 6.180686 4.992409 46 H 6.486742 7.481927 7.370134 6.215982 4.981101 47 H 6.802442 7.967279 8.135430 7.176663 5.859837 48 H 7.868372 8.978878 8.988587 7.878771 6.591305 26 27 28 29 30 26 C 0.000000 27 C 1.399650 0.000000 28 C 2.414705 1.388862 0.000000 29 C 2.838107 2.437085 1.388741 0.000000 30 C 2.453607 2.794131 2.385804 1.394178 0.000000 31 C 1.399440 2.383754 2.724546 2.400101 1.388180 32 H 5.633272 5.629563 6.433614 7.178762 7.183087 33 H 3.208972 3.774709 4.183321 4.144513 3.625389 34 H 3.206646 3.623320 5.010677 5.898037 5.654461 35 H 2.793058 4.071916 5.034785 5.100277 4.147631 36 H 7.353462 8.354660 9.643779 10.087784 9.283428 37 H 8.407458 9.203211 10.575502 11.238192 10.606109 38 H 10.119245 10.686924 12.074008 12.919122 12.464597 39 H 8.179212 8.201935 9.483146 10.627512 10.618619 40 H 5.928606 6.144550 7.482224 8.502882 8.355099 41 H 2.152638 1.081591 2.147218 3.409152 3.875548 42 H 3.921379 3.412942 2.151731 1.083470 2.166731 43 H 3.419539 3.877129 3.383282 2.166581 1.083552 44 H 2.768514 4.029287 4.972613 5.031502 4.088707 45 H 3.475313 4.505758 5.732883 6.161525 5.456069 46 H 3.322404 3.647018 4.715291 5.417276 5.202977 47 H 4.011797 4.730875 5.634517 5.951616 5.395775 48 H 2.666166 3.201903 3.926933 4.221848 3.822694 31 32 33 34 35 31 C 0.000000 32 H 6.457139 0.000000 33 H 3.114610 4.170809 0.000000 34 H 4.450090 5.101098 5.041210 0.000000 35 H 2.873319 7.149831 4.783484 3.481508 0.000000 36 H 7.925204 8.928488 8.642262 5.248961 5.220426 37 H 9.228786 8.633072 9.418717 5.674570 6.838608 38 H 11.118094 9.406913 11.059596 7.065002 8.963028 39 H 9.481461 7.601091 9.629633 5.048133 8.105038 40 H 7.168465 6.640434 7.696036 2.785936 5.654395 41 H 3.373440 5.320477 4.354461 3.187754 4.548188 42 H 3.393710 7.952422 4.908998 6.951325 6.107155 43 H 2.138866 7.959746 4.098108 6.574751 4.619768 44 H 2.836093 5.174996 2.683178 3.653019 2.546470 45 H 4.125553 4.622740 3.790779 2.565520 3.031636 46 H 4.236783 7.522086 6.318464 2.713835 3.064815 47 H 4.423606 8.670942 6.857434 3.921194 2.509112 48 H 3.042998 7.935264 5.761088 3.790243 2.477123 36 37 38 39 40 36 H 0.000000 37 H 2.310660 0.000000 38 H 4.713535 2.454888 0.000000 39 H 6.313399 4.964949 4.313835 0.000000 40 H 4.776153 4.307132 4.963234 2.469470 0.000000 41 H 8.246165 8.860565 10.142474 7.352790 5.451960 42 H 11.148461 12.319505 13.988603 11.599073 9.517866 43 H 9.801609 11.259120 13.220857 11.584549 9.278021 44 H 6.101792 7.200506 9.149701 8.357629 6.161817 45 H 4.940109 5.649698 7.451557 6.736196 4.667258 46 H 5.826187 6.914209 8.502445 6.445828 4.112318 47 H 5.371706 6.977492 8.889463 7.601045 5.215392 48 H 6.714081 8.140745 9.963168 8.148185 5.763323 41 42 43 44 45 41 H 0.000000 42 H 4.293399 0.000000 43 H 4.958669 2.525073 0.000000 44 H 4.517873 6.032102 4.562332 0.000000 45 H 4.586243 7.220005 6.106355 1.768681 0.000000 46 H 3.499268 6.366735 6.034470 4.784902 4.465696 47 H 4.907631 6.861121 5.970962 4.903700 4.866253 48 H 3.579481 5.115786 4.511786 4.406393 4.764710 46 47 48 46 H 0.000000 47 H 1.773735 0.000000 48 H 1.774459 1.768482 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): 0.2260715 0.0709625 0.0646352 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3100.9457196320 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.050970 -0.002661 0.006572 Rot= 0.999999 0.000094 -0.000767 0.001195 Ang= 0.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41425968. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1849. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1341 717. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 1849. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 2988 912. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44342411 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 -0.000257035 0.000682896 -0.000227891 2 9 -0.000537610 -0.000027071 0.000376534 3 9 -0.000873530 0.000305688 0.000407619 4 8 -0.001059895 0.000806268 -0.000603972 5 7 -0.000298493 -0.001111443 0.000911411 6 7 -0.000025324 -0.000529459 0.000138243 7 7 -0.000798040 -0.000352572 -0.000286112 8 7 0.000079971 0.000667596 0.000350368 9 7 -0.000535374 0.000471455 -0.000503818 10 6 -0.001168475 0.000309416 -0.000613717 11 6 0.001461845 0.000939530 0.000562703 12 6 0.000966380 -0.000249647 -0.000422527 13 6 0.000488279 0.000191251 0.000039255 14 6 0.000735363 0.000244191 0.000109476 15 6 0.000057140 0.000019945 0.000374422 16 6 -0.000188818 -0.000567547 -0.000170090 17 6 0.000060150 -0.000058244 -0.000366273 18 6 0.000386761 -0.000031133 -0.000330001 19 6 0.000858718 -0.000844465 0.000872111 20 6 0.000264538 -0.000023734 0.000052493 21 6 0.000468159 -0.000191716 -0.000686305 22 6 0.000399574 -0.000050277 -0.000826758 23 6 0.000070073 0.000089127 0.000118125 24 6 -0.000809668 0.000242416 0.000600527 25 6 -0.000616498 0.000121953 0.000187071 26 6 -0.000201957 -0.000011612 -0.000425072 27 6 -0.000167295 -0.000082343 0.000015084 28 6 0.000913119 -0.000243742 -0.000598338 29 6 0.000159244 -0.000152371 0.000069693 30 6 0.000120612 -0.000156008 0.000225889 31 6 0.000338253 -0.000045577 -0.000076998 32 1 0.000105947 0.000016285 0.000011592 33 1 0.000016729 0.000226621 -0.000412102 34 1 0.000503762 -0.001045138 0.000853488 35 1 -0.000427914 0.000544956 -0.000321510 36 1 -0.000058670 -0.000091653 0.000191277 37 1 -0.000363612 0.000242506 0.000031407 38 1 0.000197205 -0.000117873 0.000283842 39 1 0.000225376 -0.000086710 0.000135670 40 1 -0.000113720 0.000242662 -0.000324495 41 1 0.000085220 0.000118854 0.000098418 42 1 0.000136487 0.000010966 -0.000177359 43 1 -0.000275224 0.000154543 -0.000029204 44 1 -0.000233218 0.000384304 -0.000334522 45 1 -0.000039117 -0.000381389 0.000743430 46 1 0.000338795 -0.000163627 0.000014118 47 1 -0.000418716 -0.000440887 0.000153687 48 1 0.000030507 0.000022807 -0.000190888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461845 RMS 0.000452085 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 0.001634301 RMS 0.000343188 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= -1.67D-04 DEPred=-2.77D-04 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 4.2426D-01 5.8991D-01 Trust test= 6.03D-01 RLast= 1.97D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00220 0.00231 0.00354 0.00569 0.00656 Eigenvalues --- 0.00965 0.01106 0.01160 0.01321 0.01477 Eigenvalues --- 0.01599 0.01623 0.01675 0.01738 0.01745 Eigenvalues --- 0.01926 0.02021 0.02024 0.02085 0.02093 Eigenvalues --- 0.02117 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02167 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02404 Eigenvalues --- 0.02457 0.02489 0.02758 0.04159 0.04384 Eigenvalues --- 0.04701 0.05343 0.05390 0.05498 0.05571 Eigenvalues --- 0.05856 0.06709 0.07510 0.09645 0.12692 Eigenvalues --- 0.15678 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16020 0.16309 0.17012 Eigenvalues --- 0.17674 0.18147 0.20029 0.21767 0.22049 Eigenvalues --- 0.22387 0.22694 0.23114 0.23525 0.23719 Eigenvalues --- 0.23746 0.24296 0.24611 0.24947 0.24992 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25244 Eigenvalues --- 0.25810 0.26418 0.27267 0.28252 0.28853 Eigenvalues --- 0.29211 0.30347 0.32143 0.33993 0.34351 Eigenvalues --- 0.34439 0.34497 0.34615 0.34805 0.35139 Eigenvalues --- 0.35351 0.35368 0.35388 0.35444 0.35456 Eigenvalues --- 0.35494 0.35679 0.35762 0.35870 0.35937 Eigenvalues --- 0.36290 0.38033 0.40692 0.41160 0.41873 Eigenvalues --- 0.42364 0.42670 0.43305 0.44761 0.45156 Eigenvalues --- 0.45961 0.46077 0.46110 0.46412 0.46530 Eigenvalues --- 0.47235 0.47518 0.47738 0.48717 0.50399 Eigenvalues --- 0.51476 0.52492 0.52681 0.54656 0.58630 Eigenvalues --- 0.61646 0.63488 1.25636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-6.06313705D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49963 0.21458 0.23291 0.05288 Iteration 1 RMS(Cart)= 0.05669800 RMS(Int)= 0.00033141 Iteration 2 RMS(Cart)= 0.00090188 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31300 -0.00009 0.00204 -0.00332 -0.00128 3.31172 R2 3.26153 0.00031 0.00061 -0.00036 0.00025 3.26178 R3 2.57600 0.00062 0.00085 -0.00075 0.00010 2.57610 R4 2.55948 -0.00100 -0.00239 0.00275 0.00037 2.55985 R5 2.67400 -0.00027 -0.00180 0.00242 0.00062 2.67462 R6 1.84733 0.00112 -0.00046 0.00177 0.00131 1.84865 R7 2.57425 -0.00050 0.00052 -0.00132 -0.00080 2.57345 R8 2.55064 0.00088 0.00116 -0.00086 0.00029 2.55093 R9 2.75174 -0.00088 -0.00229 0.00234 0.00005 2.75179 R10 2.50394 -0.00002 -0.00031 0.00044 0.00013 2.50407 R11 2.57777 -0.00035 -0.00011 -0.00020 -0.00031 2.57746 R12 2.50812 -0.00148 -0.00142 0.00082 -0.00060 2.50753 R13 2.46846 -0.00034 -0.00105 0.00134 0.00029 2.46875 R14 2.62113 -0.00068 -0.00033 -0.00017 -0.00049 2.62064 R15 2.20092 -0.00087 -0.00034 0.00018 -0.00016 2.20077 R16 2.04357 0.00010 0.00022 -0.00025 -0.00003 2.04355 R17 2.04076 0.00036 0.00045 -0.00020 0.00025 2.04101 R18 2.95485 -0.00042 -0.00001 -0.00067 -0.00069 2.95416 R19 2.05903 0.00049 0.00056 -0.00004 0.00052 2.05955 R20 2.05820 0.00082 0.00069 -0.00003 0.00066 2.05886 R21 2.98066 -0.00089 -0.00145 0.00099 -0.00047 2.98019 R22 2.89490 0.00005 0.00041 -0.00052 -0.00012 2.89478 R23 2.91541 0.00023 0.00004 0.00037 0.00041 2.91582 R24 2.85718 -0.00080 -0.00088 0.00018 -0.00070 2.85648 R25 2.06293 0.00072 0.00078 -0.00045 0.00033 2.06327 R26 2.06313 0.00037 0.00025 0.00012 0.00037 2.06350 R27 2.06382 0.00061 0.00059 -0.00003 0.00056 2.06438 R28 2.06322 0.00019 0.00051 -0.00047 0.00004 2.06326 R29 2.59449 0.00025 0.00016 0.00001 0.00017 2.59466 R30 2.03995 0.00021 0.00027 -0.00013 0.00013 2.04008 R31 2.78480 -0.00005 -0.00007 0.00009 0.00003 2.78482 R32 2.70455 0.00060 0.00041 0.00010 0.00051 2.70506 R33 2.65956 -0.00051 -0.00035 -0.00002 -0.00037 2.65919 R34 2.65852 -0.00074 -0.00032 -0.00032 -0.00064 2.65788 R35 2.62202 0.00038 -0.00006 0.00050 0.00044 2.62246 R36 2.04812 0.00041 0.00051 -0.00021 0.00030 2.04842 R37 2.65854 -0.00054 -0.00016 -0.00037 -0.00053 2.65801 R38 2.04819 0.00025 0.00038 -0.00024 0.00014 2.04833 R39 2.65625 -0.00036 -0.00026 -0.00001 -0.00026 2.65598 R40 2.62411 0.00043 -0.00001 0.00047 0.00046 2.62457 R41 2.04862 0.00017 0.00035 -0.00031 0.00005 2.04867 R42 2.04643 0.00031 0.00025 0.00002 0.00028 2.04671 R43 2.64495 -0.00002 0.00011 -0.00023 -0.00011 2.64484 R44 2.64456 -0.00020 -0.00038 0.00055 0.00017 2.64473 R45 2.62457 0.00013 0.00044 -0.00057 -0.00013 2.62444 R46 2.04391 0.00003 0.00003 0.00005 0.00008 2.04399 R47 2.62434 -0.00007 0.00041 -0.00072 -0.00031 2.62403 R48 2.63462 0.00035 -0.00007 0.00046 0.00039 2.63501 R49 2.04746 0.00019 0.00029 -0.00019 0.00011 2.04757 R50 2.62328 -0.00004 -0.00007 0.00008 0.00001 2.62329 R51 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1.00243 0.00035 0.01697 0.02547 0.04245 1.04488 D45 0.97089 0.00040 0.01974 0.02378 0.04353 1.01442 D46 3.11175 0.00041 0.01706 0.02574 0.04280 -3.12863 D47 -1.10918 0.00005 0.01734 0.02378 0.04112 -1.06806 D48 0.00041 -0.00018 -0.01377 0.02212 0.00834 0.00875 D49 -3.13041 -0.00021 -0.01365 0.02410 0.01045 -3.11996 D50 2.07947 0.00017 -0.01095 0.01894 0.00799 2.08746 D51 -1.05134 0.00015 -0.01083 0.02093 0.01010 -1.04124 D52 -2.09691 -0.00042 -0.01167 0.01865 0.00699 -2.08992 D53 1.05546 -0.00044 -0.01155 0.02064 0.00910 1.06455 D54 1.02009 -0.00041 -0.00417 -0.00276 -0.00692 1.01317 D55 3.11418 -0.00044 -0.00388 -0.00331 -0.00718 3.10700 D56 -1.08211 -0.00034 -0.00314 -0.00369 -0.00683 -1.08894 D57 -1.13632 0.00025 0.00079 -0.00647 -0.00568 -1.14200 D58 0.95777 0.00022 0.00108 -0.00702 -0.00594 0.95182 D59 3.04466 0.00032 0.00182 -0.00741 -0.00559 3.03907 D60 3.09112 0.00000 -0.00161 -0.00365 -0.00526 3.08586 D61 -1.09798 -0.00002 -0.00132 -0.00420 -0.00552 -1.10350 D62 0.98891 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-0.00039 0.00046 0.00007 -3.14065 D117 0.00026 0.00001 0.00016 -0.00076 -0.00060 -0.00033 D118 -3.14093 0.00004 0.00066 -0.00170 -0.00104 3.14122 D119 3.14134 0.00001 0.00007 0.00016 0.00023 3.14158 D120 0.00015 0.00003 0.00057 -0.00078 -0.00020 -0.00006 D121 3.13823 0.00010 0.00166 -0.00345 -0.00179 3.13643 D122 0.00006 -0.00002 0.00028 -0.00103 -0.00075 -0.00069 D123 -0.00376 0.00008 0.00117 -0.00254 -0.00137 -0.00512 D124 3.14126 -0.00004 -0.00021 -0.00011 -0.00032 3.14094 Item Value Threshold Converged? Maximum Force 0.001634 0.000002 NO RMS Force 0.000343 0.000001 NO Maximum Displacement 0.213272 0.000006 NO RMS Displacement 0.056864 0.000004 NO Predicted change in Energy=-1.002772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982397 7.940109 6.684290 2 9 0 -1.976234 10.863165 2.819091 3 9 0 2.345578 9.350339 -0.121934 4 8 0 1.116342 8.413518 4.436646 5 7 0 1.138414 11.222001 5.081885 6 7 0 2.184657 10.937379 5.905832 7 7 0 2.683794 12.701436 4.564556 8 7 0 -0.485185 7.366873 6.503641 9 7 0 3.756235 4.226266 12.048364 10 6 0 3.078736 11.849981 5.554179 11 6 0 1.457964 12.271027 4.294704 12 6 0 -0.080387 10.425778 5.113938 13 6 0 -0.035891 9.187683 4.160537 14 6 0 -1.339205 8.324686 4.369557 15 6 0 -1.367059 7.093492 3.439944 16 6 0 -1.466751 7.874644 5.806943 17 6 0 -2.199648 7.235281 8.051695 18 6 0 -0.872497 7.005315 7.785214 19 6 0 2.969335 4.697095 11.330455 20 6 0 0.115059 6.417190 8.707455 21 6 0 -0.140594 6.330286 10.088491 22 6 0 0.787990 5.764936 10.951013 23 6 0 2.006085 5.276991 10.444490 24 6 0 2.277086 5.363699 9.068106 25 6 0 1.338286 5.928420 8.214476 26 6 0 0.074128 9.653796 2.705476 27 6 0 1.173093 9.284418 1.921455 28 6 0 1.268028 9.725761 0.608083 29 6 0 0.305321 10.533194 0.016988 30 6 0 -0.795495 10.909736 0.785579 31 6 0 -0.888362 10.468604 2.098528 32 1 0 4.046487 11.907467 6.033320 33 1 0 0.777850 12.687156 3.566143 34 1 0 0.942393 7.945662 5.277982 35 1 0 -2.197694 8.957791 4.136587 36 1 0 -2.757063 7.018924 8.950550 37 1 0 -1.065050 6.720762 10.498263 38 1 0 0.580152 5.706397 12.013218 39 1 0 3.214722 4.987019 8.675366 40 1 0 1.545228 5.985652 7.152900 41 1 0 1.944724 8.652925 2.340662 42 1 0 0.414457 10.856609 -1.011371 43 1 0 -1.579336 11.538805 0.380325 44 1 0 -0.921073 11.071208 4.860009 45 1 0 -0.200263 10.088017 6.142805 46 1 0 -0.488581 6.467565 3.609820 47 1 0 -2.262123 6.497163 3.631367 48 1 0 -1.380618 7.400789 2.392337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.949381 0.000000 3 F 8.757896 5.442089 0.000000 4 O 4.698476 4.263951 4.813450 0.000000 5 N 5.506323 3.866527 5.660397 2.881736 0.000000 6 N 6.023958 5.181360 6.235267 3.109611 1.361809 7 N 7.698650 5.304880 5.771259 4.567221 2.201035 8 N 2.568521 5.293693 7.472992 2.816527 4.418085 9 N 9.379504 12.731422 13.280144 9.079668 10.213967 10 C 7.300792 5.831572 6.245318 4.112074 2.093387 11 C 6.647087 3.994149 5.368889 3.875207 1.349896 12 C 4.131127 3.008632 5.869943 2.437227 1.456185 13 C 4.075249 2.893380 4.902797 1.415348 2.523158 14 C 2.864605 3.041977 5.899414 2.458069 3.878201 15 C 3.721808 3.868719 5.618186 2.983817 5.100780 16 C 1.752485 4.256534 7.201605 2.973293 4.303185 17 C 1.726058 6.371153 9.588575 5.045058 5.988019 18 C 2.556864 6.384639 8.853143 4.141428 5.397425 19 C 8.217488 11.615609 12.377357 8.047981 9.217988 20 C 4.000839 7.668965 9.567481 4.819513 6.105590 21 C 4.717622 8.761320 10.934100 6.153300 7.115535 22 C 6.095254 9.988044 11.742715 7.039871 8.021784 23 C 6.790895 10.257237 11.329463 6.835469 8.053169 24 C 6.323182 9.347997 10.017726 5.665611 7.176785 25 C 5.005663 8.027947 9.067519 4.527358 6.154273 26 C 5.301889 2.383163 3.639480 2.370960 3.039621 27 C 6.462186 3.635445 2.356800 2.662305 3.707256 28 C 7.627250 4.087479 1.354614 4.050047 4.719157 29 C 7.873125 3.628521 2.362433 4.968315 5.178966 30 C 6.956724 2.351911 3.622380 4.818351 4.721838 31 C 5.639812 1.363215 4.079134 3.702568 3.684542 32 H 8.097462 6.906157 6.878892 4.831439 3.135599 33 H 6.811516 3.386741 5.214789 4.374510 2.138729 34 H 4.169137 4.803785 5.753359 0.978261 3.288050 35 H 2.853457 2.327078 6.239425 3.371810 4.141238 36 H 2.456684 7.278919 10.666884 6.109295 6.914273 37 H 4.439529 8.772652 11.460176 6.660863 7.379265 38 H 6.788129 10.847088 12.792848 8.063526 8.875636 39 H 7.147686 9.786270 9.858320 5.840450 7.489938 40 H 4.953674 7.414359 8.055116 3.668312 5.645702 41 H 6.606945 4.526363 2.590647 2.266424 3.842472 42 H 8.903245 4.515294 2.605604 6.011840 6.146982 43 H 7.393183 2.561561 4.521791 5.786867 5.439779 44 H 4.169033 2.306944 6.200980 3.375443 2.076886 45 H 3.556259 3.847337 6.802384 2.729171 2.050251 46 H 4.223727 4.707404 5.501712 2.654458 5.236292 47 H 3.452712 4.450111 6.592329 3.966726 5.999312 48 H 4.612746 3.539057 4.899677 3.382251 5.308565 6 7 8 9 10 6 N 0.000000 7 N 2.271576 0.000000 8 N 4.498216 6.500772 0.000000 9 N 9.232529 11.357201 7.654869 0.000000 10 C 1.325096 1.363932 5.805279 10.037652 0.000000 11 C 2.214144 1.326926 5.718912 11.406992 2.095342 12 C 2.453417 3.622311 3.384085 10.061803 3.493168 13 C 3.322397 4.461657 3.001225 10.060502 4.327929 14 C 4.648001 5.947982 2.490194 10.085863 5.774880 15 C 5.785392 7.008795 3.199794 10.419886 6.845383 16 C 4.766855 6.486022 1.306404 8.918833 6.043893 17 C 6.126368 8.117080 2.313692 7.778180 7.442740 18 C 5.323476 7.447526 1.386782 6.879151 6.637812 19 C 8.305624 10.484674 6.508422 1.164597 9.194623 20 C 5.706526 7.953223 2.473659 5.405552 6.945628 21 C 6.642796 8.892838 3.747586 4.842859 7.835247 22 C 7.359260 9.617481 4.895538 3.518830 8.449917 23 C 7.257499 9.495015 5.109239 2.596047 8.262561 24 C 6.408933 8.619151 4.268411 3.516187 7.420389 25 C 5.579951 7.810637 2.884641 4.841746 6.720954 26 C 4.042796 4.422063 4.468659 11.415146 4.686791 27 C 4.430666 4.576485 5.236725 11.610848 4.838416 28 C 5.511295 5.149050 6.587542 12.935055 5.679335 29 C 6.194655 5.571246 7.261347 14.015711 6.331370 30 C 5.924446 5.440249 6.733825 13.864968 6.215567 31 C 4.915156 4.881304 5.402620 12.630847 5.439448 32 H 2.103268 2.155131 6.432281 9.760422 1.081399 33 H 3.242680 2.151663 6.207219 12.345263 3.153923 34 H 3.299664 5.114571 1.968556 8.221295 4.459142 35 H 5.123865 6.166601 3.326657 10.974188 6.181832 36 H 7.003227 9.007264 3.357061 7.734238 8.302469 37 H 7.030709 9.221234 4.087873 5.645362 8.241590 38 H 8.199864 10.432567 5.852141 3.504216 9.257738 39 H 6.643654 8.757447 4.906059 3.499871 7.540593 40 H 5.146226 7.286811 2.540057 5.652394 6.268804 41 H 4.241076 4.677859 4.988865 10.822031 4.672669 42 H 7.140576 6.296367 8.334447 15.022836 7.154832 43 H 6.712718 6.085538 7.489804 14.767690 6.968732 44 H 3.279820 3.967367 4.075981 10.972826 4.133622 45 H 2.542718 4.199835 2.759711 9.213557 3.768664 46 H 5.691846 7.059506 3.030341 9.708291 6.743640 47 H 6.683005 7.989114 3.487673 10.593557 7.802220 48 H 6.128891 7.023876 4.207823 11.388754 7.048290 11 12 13 14 15 11 C 0.000000 12 C 2.538230 0.000000 13 C 3.428792 1.563276 0.000000 14 C 4.837702 2.559944 1.577048 0.000000 15 C 5.959718 3.944859 2.583970 1.542983 0.000000 16 C 5.492632 2.985054 2.545994 1.511583 2.494558 17 C 7.269927 4.827106 4.861566 3.935137 4.688450 18 C 6.733679 4.411657 4.312879 3.691242 4.374214 19 C 10.447510 8.986862 8.978000 8.954163 9.317038 20 C 7.452729 5.387053 5.326620 4.956892 5.513686 21 C 8.450784 6.443823 6.581513 6.174180 6.803666 22 C 9.331909 7.519905 7.648826 7.375150 7.926251 23 C 9.329354 7.699231 7.677971 7.575237 7.983824 24 C 8.436083 6.842351 6.637541 6.627320 6.924463 25 C 7.457050 5.643775 5.380110 5.262552 5.610031 26 C 3.360140 2.533875 1.531852 2.556015 3.028469 27 C 3.825349 3.614673 2.546466 3.636748 3.682165 28 C 4.483930 4.755100 3.822259 4.786373 4.678885 29 C 4.758940 5.112652 4.369878 5.150421 5.132742 30 C 4.386929 4.413648 3.864299 4.452303 4.683595 31 C 3.684720 3.122076 2.572809 3.155506 3.663323 32 H 3.139334 4.480151 5.250748 6.679080 7.694572 33 H 1.080056 2.871598 3.641675 4.915135 5.992132 34 H 4.465582 2.687743 1.936063 2.484871 3.072157 35 H 4.936230 2.755575 2.174124 1.091833 2.156589 36 H 8.187059 5.787127 5.920516 4.969993 5.683700 37 H 8.697998 6.609663 6.878345 6.341038 7.074603 38 H 10.170564 8.385042 8.611821 8.304511 8.900376 39 H 8.679468 7.288458 6.971065 7.100582 7.269085 40 H 6.905276 5.149243 4.659096 4.640908 4.847140 41 H 4.140757 3.864600 2.742398 3.874060 3.822062 42 H 5.589626 6.160348 5.453142 6.200028 6.095002 43 H 5.008363 5.088494 4.711687 5.128566 5.400660 44 H 2.723775 1.089869 2.195558 2.821128 4.247083 45 H 3.306165 1.089504 2.183347 2.747896 4.199292 46 H 6.159405 4.253991 2.811985 2.179371 1.091955 47 H 6.900476 4.732019 3.532000 2.176359 1.092424 48 H 5.949434 4.271800 2.850932 2.182820 1.091831 16 17 18 19 20 16 C 0.000000 17 C 2.446393 0.000000 18 C 2.241078 1.373035 0.000000 19 C 7.764333 6.626541 5.714568 0.000000 20 C 3.610992 2.541094 1.473664 4.240961 0.000000 21 C 4.740821 3.034346 2.509268 3.725782 1.407185 22 C 5.999682 4.415194 3.783918 2.458155 2.431424 23 C 6.349428 5.220015 4.283116 1.431455 2.809506 24 C 5.563843 4.957526 3.776320 2.458006 2.431929 25 C 4.177588 3.775098 2.496304 3.726366 1.406489 26 C 3.893429 6.292959 5.806402 10.360569 6.819168 27 C 4.904412 7.290692 6.615317 10.620701 7.442461 28 C 6.159042 8.581062 7.968306 11.964581 8.824727 29 C 6.612996 9.039227 8.612696 13.005828 9.617791 30 C 5.905630 8.262548 8.015318 12.804892 9.152496 31 C 4.562401 6.900293 6.658305 11.550784 7.816567 32 H 6.834523 8.057131 7.162167 9.011623 7.262938 33 H 5.763653 7.662155 7.266879 11.354657 8.135408 34 H 2.467553 4.250946 3.234856 7.161991 3.844736 35 H 2.120748 4.277279 4.345203 9.828705 5.718068 36 H 3.504201 1.079565 2.215802 6.621667 2.944530 37 H 4.847813 2.745494 2.734717 4.589557 2.166057 38 H 6.885416 5.075277 4.655469 2.681987 3.413152 39 H 6.203421 5.895681 4.644487 2.682120 3.413845 40 H 3.801567 4.048890 2.699061 4.597872 2.155981 41 H 4.925341 7.197321 6.347795 9.874958 6.991583 42 H 7.675966 10.103797 9.688582 14.028103 10.688950 43 H 6.548811 8.817880 8.711173 13.689585 9.921844 44 H 3.378235 5.151306 5.009059 9.880854 6.126687 45 H 2.572123 3.972342 3.557029 8.125276 4.489079 46 H 2.786402 4.821556 4.227350 8.642914 5.133498 47 H 2.695032 4.481966 4.409504 9.480736 5.605716 48 H 3.448404 5.720712 5.431180 10.301554 6.563934 21 22 23 24 25 21 C 0.000000 22 C 1.387744 0.000000 23 C 2.417519 1.406561 0.000000 24 C 2.796543 2.433873 1.405486 0.000000 25 C 2.420850 2.796102 2.417287 1.388863 0.000000 26 C 8.099428 9.144491 9.098419 7.983798 6.769462 27 C 8.783686 9.698865 9.454917 8.225901 7.133872 28 C 10.168166 11.085792 10.820868 9.571717 8.501879 29 C 10.922383 11.938265 11.800554 10.608218 9.458847 30 C 10.389630 11.502714 11.526978 10.430701 9.195382 31 C 9.029083 10.163717 10.246256 9.200823 7.935746 32 H 8.067280 8.516583 8.221002 7.427085 6.916704 33 H 9.153926 10.121934 10.184831 9.281828 8.222020 34 H 5.188766 6.079694 5.911518 4.776293 3.584549 35 H 6.823532 8.095988 8.426724 7.567102 6.189460 36 H 2.935139 4.259312 5.287132 5.300589 4.301498 37 H 1.083976 2.133622 3.394000 3.880315 3.408740 38 H 2.147856 1.083929 2.163003 3.416243 3.880013 39 H 3.880649 3.416541 2.162102 1.084110 2.149342 40 H 3.402714 3.879148 3.398405 2.142535 1.083072 41 H 8.352966 9.155144 8.779107 7.495863 6.503259 42 H 12.000108 13.006279 12.841423 11.629157 10.500322 43 H 11.110676 12.275228 12.383576 11.334966 10.067912 44 H 7.100881 8.256982 8.563156 7.778944 6.542586 45 H 5.449086 6.540989 6.820443 6.083899 4.895018 46 H 6.489462 7.484413 7.372485 6.217743 4.983069 47 H 6.798763 7.963451 8.131732 7.172677 5.855877 48 H 7.868572 8.979410 8.989852 7.880002 6.592239 26 27 28 29 30 26 C 0.000000 27 C 1.399591 0.000000 28 C 2.414463 1.388792 0.000000 29 C 2.838091 2.437102 1.388577 0.000000 30 C 2.453494 2.794139 2.385672 1.394386 0.000000 31 C 1.399530 2.383957 2.724566 2.400388 1.388184 32 H 5.650949 5.660761 6.474016 7.216731 7.209649 33 H 3.230673 3.799980 4.214292 4.178437 3.655977 34 H 3.207709 3.621017 5.008268 5.897393 5.655765 35 H 2.773748 4.046690 5.005132 5.071300 4.123774 36 H 7.345689 8.365809 9.650134 10.076548 9.254886 37 H 8.404043 9.227310 10.596647 11.236978 10.580944 38 H 10.122850 10.723688 12.112207 12.933794 12.450984 39 H 8.202545 8.261429 9.556483 10.686075 10.649374 40 H 5.949706 6.195833 7.543201 8.552120 8.382623 41 H 2.152664 1.081633 2.147260 3.409181 3.875600 42 H 3.921419 3.413031 2.151750 1.083526 2.166987 43 H 3.419579 3.877268 3.383265 2.166841 1.083681 44 H 2.764325 4.026568 4.968024 5.024774 4.079561 45 H 3.475496 4.511283 5.737618 6.162746 5.452466 46 H 3.359546 3.680543 4.765704 5.483435 5.272894 47 H 4.034808 4.742710 5.659157 5.995420 5.451633 48 H 2.700071 3.207994 3.950238 4.277457 3.903428 31 32 33 34 35 31 C 0.000000 32 H 6.473458 0.000000 33 H 3.138810 4.168797 0.000000 34 H 4.452621 5.089384 5.043732 0.000000 35 H 2.854924 7.161563 4.804939 3.491036 0.000000 36 H 7.895729 8.871097 8.579995 5.294579 5.219802 37 H 9.199624 8.541980 9.329975 5.725516 6.837989 38 H 11.096676 9.285899 10.960071 7.106963 8.962661 39 H 9.494097 7.454183 9.556915 5.045718 8.103197 40 H 7.180940 6.525155 7.639624 2.778555 5.651656 41 H 3.373677 5.352118 4.374748 3.183196 4.525253 42 H 3.394017 7.995225 4.943338 6.950416 6.077032 43 H 2.138923 7.983868 4.126072 6.576992 4.599294 44 H 2.826654 5.172296 2.678007 3.662819 2.572864 45 H 4.120012 4.621393 3.788327 2.577453 3.048287 46 H 4.295596 7.485501 6.347367 2.648627 3.065905 47 H 4.473160 8.650973 6.896500 3.883093 2.512784 48 H 3.120918 7.938537 5.829450 3.744358 2.476748 36 37 38 39 40 36 H 0.000000 37 H 2.312406 0.000000 38 H 4.715895 2.455751 0.000000 39 H 6.313999 4.964400 4.312739 0.000000 40 H 4.775867 4.306436 4.963068 2.470300 0.000000 41 H 8.274501 8.907212 10.203059 7.428340 5.516482 42 H 11.136706 12.319327 14.006857 11.667324 9.573932 43 H 9.760384 11.218319 13.191078 11.606748 9.298826 44 H 6.043541 7.122992 9.066602 8.287287 6.099416 45 H 4.882621 5.572815 7.366776 6.640495 4.571261 46 H 5.828671 6.917158 8.505214 6.447188 4.113640 47 H 5.367579 6.974040 8.885902 7.597256 5.211407 48 H 6.711973 8.140519 9.963781 8.149840 5.764213 41 42 43 44 45 41 H 0.000000 42 H 4.293491 0.000000 43 H 4.958853 2.525355 0.000000 44 H 4.517520 6.025179 4.551870 0.000000 45 H 4.595296 7.221554 6.100229 1.769689 0.000000 46 H 3.508209 6.436970 6.110388 4.789942 4.427958 47 H 4.900081 6.908246 6.037683 4.922383 4.842811 48 H 3.553648 5.172060 4.605524 4.446635 4.762399 46 47 48 46 H 0.000000 47 H 1.773920 0.000000 48 H 1.774514 1.768838 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): 0.2278134 0.0712183 0.0646321 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 3102.3221951213 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.001596 0.001821 0.003402 Rot= 1.000000 0.000179 -0.000038 -0.000081 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 3667. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 3184 2869. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3667. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1335 710. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44343981 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000396911 0.000078667 -0.000220895 2 9 -0.000595331 -0.000180615 0.000217131 3 9 -0.000924759 0.000331656 0.000493161 4 8 -0.001336268 -0.000761400 0.000557416 5 7 -0.001218672 -0.001234064 0.000069328 6 7 0.000084207 0.000300028 -0.000355251 7 7 -0.000870421 -0.000715950 0.000151897 8 7 0.000111563 -0.000073591 -0.000799398 9 7 -0.000594501 0.000228601 -0.000334034 10 6 0.000266128 0.000204039 0.000010185 11 6 0.000962965 0.000779181 0.000264927 12 6 0.000915006 0.000257848 0.000164887 13 6 0.000289226 0.000231200 0.000281149 14 6 0.000500971 0.000195797 0.000210790 15 6 0.000168494 0.000223524 0.000238865 16 6 0.000581598 -0.000411674 0.000334454 17 6 0.000007690 0.000276401 0.000090092 18 6 0.000194096 -0.000139591 -0.000529749 19 6 0.000954965 -0.000369906 0.000484637 20 6 0.000112200 -0.000021489 0.000085469 21 6 0.000395538 -0.000176212 -0.000382091 22 6 0.000125991 0.000025523 -0.000689841 23 6 -0.000018428 -0.000062772 0.000185783 24 6 -0.000681397 0.000218070 0.000332153 25 6 -0.000260964 0.000017562 0.000153823 26 6 -0.000082581 -0.000113956 -0.000204387 27 6 -0.000187772 -0.000137198 -0.000113120 28 6 0.001103266 -0.000381058 -0.000764314 29 6 -0.000054973 -0.000017691 0.000175318 30 6 0.000137951 -0.000136973 0.000102404 31 6 0.000335397 -0.000094719 -0.000112977 32 1 0.000165278 0.000040191 0.000051217 33 1 -0.000058508 0.000094954 -0.000331574 34 1 0.000267857 0.000690762 0.000396581 35 1 -0.000312777 0.000516135 -0.000322317 36 1 -0.000011688 -0.000041908 0.000194798 37 1 -0.000274820 0.000203460 0.000034584 38 1 0.000127050 -0.000083175 0.000235386 39 1 0.000194603 -0.000079150 0.000074856 40 1 -0.000065802 0.000157153 -0.000176166 41 1 0.000052953 0.000125367 0.000081523 42 1 0.000124476 -0.000003422 -0.000139493 43 1 -0.000205833 0.000111344 0.000010832 44 1 -0.000110894 0.000139325 -0.000194975 45 1 0.000088414 -0.000048928 0.000269110 46 1 0.000135435 -0.000093490 -0.000034195 47 1 -0.000291071 -0.000232451 0.000069082 48 1 0.000151054 0.000164596 -0.000317059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336268 RMS 0.000391301 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 0.001486693 RMS 0.000299457 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.57D-05 DEPred=-1.00D-04 R= 1.57D-01 Trust test= 1.57D-01 RLast= 1.43D-01 DXMaxT set to 4.24D-01 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00245 0.00371 0.00581 0.00819 Eigenvalues --- 0.01009 0.01109 0.01211 0.01454 0.01555 Eigenvalues --- 0.01616 0.01648 0.01732 0.01738 0.01881 Eigenvalues --- 0.02018 0.02021 0.02082 0.02090 0.02101 Eigenvalues --- 0.02121 0.02128 0.02130 0.02132 0.02161 Eigenvalues --- 0.02161 0.02167 0.02171 0.02188 0.02195 Eigenvalues --- 0.02206 0.02218 0.02226 0.02290 0.02405 Eigenvalues --- 0.02456 0.02497 0.02938 0.04145 0.04401 Eigenvalues --- 0.05041 0.05372 0.05405 0.05509 0.05571 Eigenvalues --- 0.05878 0.06679 0.07757 0.09661 0.12588 Eigenvalues --- 0.15526 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16058 0.16296 0.17249 Eigenvalues --- 0.17529 0.18646 0.20377 0.21832 0.22043 Eigenvalues --- 0.22384 0.22565 0.23049 0.23510 0.23701 Eigenvalues --- 0.23746 0.24232 0.24630 0.24908 0.24999 Eigenvalues --- 0.24999 0.24999 0.25000 0.25125 0.25213 Eigenvalues --- 0.25414 0.26521 0.26950 0.28232 0.28898 Eigenvalues --- 0.29300 0.30540 0.32107 0.34308 0.34413 Eigenvalues --- 0.34470 0.34506 0.34650 0.34861 0.35196 Eigenvalues --- 0.35340 0.35366 0.35386 0.35435 0.35460 Eigenvalues --- 0.35524 0.35691 0.35760 0.35836 0.35946 Eigenvalues --- 0.37085 0.39613 0.40744 0.41215 0.41870 Eigenvalues --- 0.42362 0.42946 0.43455 0.44760 0.45063 Eigenvalues --- 0.45994 0.46077 0.46218 0.46409 0.46635 Eigenvalues --- 0.47232 0.47514 0.47635 0.49037 0.50502 Eigenvalues --- 0.51930 0.52330 0.52651 0.54830 0.58161 Eigenvalues --- 0.61170 0.63643 1.25699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-5.01027975D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38474 0.32780 0.09785 0.09858 0.09102 Iteration 1 RMS(Cart)= 0.03592732 RMS(Int)= 0.00019406 Iteration 2 RMS(Cart)= 0.00039928 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31172 0.00009 0.00216 -0.00217 -0.00001 3.31171 R2 3.26178 0.00027 0.00042 0.00012 0.00054 3.26231 R3 2.57610 0.00054 0.00063 -0.00009 0.00054 2.57664 R4 2.55985 -0.00109 -0.00208 0.00111 -0.00097 2.55888 R5 2.67462 -0.00064 -0.00176 0.00119 -0.00057 2.67405 R6 1.84865 -0.00004 -0.00087 0.00135 0.00048 1.84912 R7 2.57345 0.00011 0.00066 -0.00084 -0.00018 2.57326 R8 2.55093 0.00053 0.00087 -0.00015 0.00072 2.55165 R9 2.75179 -0.00085 -0.00184 0.00069 -0.00116 2.75063 R10 2.50407 -0.00002 -0.00032 0.00029 -0.00003 2.50404 R11 2.57746 -0.00030 0.00007 -0.00041 -0.00034 2.57712 R12 2.50753 -0.00071 -0.00099 0.00000 -0.00099 2.50654 R13 2.46875 -0.00065 -0.00090 0.00049 -0.00041 2.46834 R14 2.62064 -0.00041 0.00002 -0.00056 -0.00054 2.62010 R15 2.20077 -0.00070 -0.00020 -0.00011 -0.00031 2.20046 R16 2.04355 0.00017 0.00015 0.00002 0.00017 2.04371 R17 2.04101 0.00030 0.00024 0.00022 0.00045 2.04146 R18 2.95416 -0.00008 0.00049 -0.00086 -0.00037 2.95379 R19 2.05955 0.00021 0.00021 0.00035 0.00056 2.06012 R20 2.05886 0.00026 0.00014 0.00051 0.00066 2.05952 R21 2.98019 -0.00113 -0.00032 -0.00134 -0.00166 2.97853 R22 2.89478 0.00007 0.00024 -0.00014 0.00010 2.89488 R23 2.91582 -0.00002 -0.00015 0.00033 0.00018 2.91599 R24 2.85648 -0.00085 -0.00006 -0.00117 -0.00123 2.85525 R25 2.06327 0.00061 0.00041 0.00039 0.00080 2.06406 R26 2.06350 0.00016 0.00000 0.00035 0.00035 2.06385 R27 2.06438 0.00038 0.00023 0.00048 0.00071 2.06509 R28 2.06326 0.00035 0.00041 0.00002 0.00043 2.06369 R29 2.59466 0.00032 -0.00002 0.00032 0.00030 2.59496 R30 2.04008 0.00018 0.00014 0.00012 0.00026 2.04034 R31 2.78482 -0.00001 -0.00001 0.00000 0.00000 2.78482 R32 2.70506 0.00039 0.00010 0.00050 0.00060 2.70566 R33 2.65919 -0.00033 -0.00011 -0.00035 -0.00046 2.65874 R34 2.65788 -0.00042 0.00005 -0.00068 -0.00063 2.65725 R35 2.62246 0.00015 -0.00023 0.00050 0.00027 2.62273 R36 2.04842 0.00032 0.00027 0.00024 0.00051 2.04893 R37 2.65801 -0.00029 0.00010 -0.00056 -0.00046 2.65755 R38 2.04833 0.00021 0.00024 0.00008 0.00032 2.04865 R39 2.65598 -0.00024 -0.00010 -0.00023 -0.00033 2.65565 R40 2.62457 0.00015 -0.00020 0.00050 0.00030 2.62487 R41 2.04867 0.00017 0.00026 -0.00002 0.00024 2.04891 R42 2.04671 0.00017 0.00006 0.00026 0.00032 2.04703 R43 2.64484 0.00010 0.00010 -0.00007 0.00003 2.64488 R44 2.64473 -0.00014 -0.00029 0.00021 -0.00008 2.64465 R45 2.62444 0.00016 0.00039 -0.00024 0.00014 2.62458 R46 2.04399 0.00000 0.00003 0.00002 0.00005 2.04404 R47 2.62403 0.00002 0.00047 -0.00049 -0.00002 2.62401 R48 2.63501 0.00016 -0.00023 0.00049 0.00025 2.63526 R49 2.04757 0.00014 0.00019 0.00005 0.00023 2.04780 R50 2.62329 -0.00006 -0.00005 0.00000 -0.00005 2.62324 R51 2.04786 0.00021 0.00014 0.00021 0.00035 2.04821 A1 1.55995 -0.00051 -0.00026 -0.00065 -0.00091 1.55904 A2 1.85940 -0.00014 -0.00064 0.00236 0.00172 1.86111 A3 1.91068 -0.00042 -0.00124 0.00112 -0.00011 1.91056 A4 2.11231 0.00012 -0.00163 0.00141 -0.00022 2.11209 A5 2.25995 0.00030 0.00276 -0.00241 0.00036 2.26031 A6 1.78633 0.00029 0.00164 -0.00206 -0.00042 1.78591 A7 1.78500 0.00048 0.00162 -0.00177 -0.00015 1.78485 A8 1.96528 -0.00028 0.00004 -0.00047 -0.00043 1.96485 A9 2.01209 -0.00034 -0.00182 0.00235 0.00053 2.01262 A10 2.12098 0.00021 0.00116 -0.00132 -0.00015 2.12083 A11 2.15008 0.00013 0.00065 -0.00102 -0.00037 2.14971 A12 1.93068 -0.00002 -0.00020 0.00036 0.00015 1.93083 A13 2.14565 0.00012 -0.00044 0.00098 0.00053 2.14618 A14 2.20674 -0.00010 0.00066 -0.00133 -0.00067 2.20607 A15 1.97774 -0.00008 -0.00173 0.00238 0.00064 1.97838 A16 1.89302 0.00002 0.00204 -0.00214 -0.00010 1.89292 A17 1.85708 -0.00004 -0.00013 -0.00061 -0.00075 1.85633 A18 1.92717 -0.00002 -0.00116 0.00111 -0.00005 1.92712 A19 1.91085 0.00007 0.00154 -0.00195 -0.00041 1.91044 A20 1.89520 0.00006 -0.00048 0.00115 0.00067 1.89587 A21 1.91495 -0.00053 0.00180 -0.00260 -0.00080 1.91414 A22 1.92582 -0.00029 -0.00203 0.00067 -0.00135 1.92447 A23 1.86844 0.00076 0.00045 0.00149 0.00194 1.87038 A24 1.90608 0.00069 0.00101 -0.00128 -0.00027 1.90581 A25 1.91809 0.00023 -0.00131 0.00293 0.00162 1.91972 A26 1.93025 -0.00087 0.00006 -0.00116 -0.00110 1.92914 A27 1.95165 0.00018 -0.00147 0.00121 -0.00026 1.95139 A28 1.93766 -0.00049 -0.00075 -0.00218 -0.00293 1.93473 A29 1.87991 -0.00004 0.00093 -0.00040 0.00053 1.88044 A30 1.91114 -0.00012 0.00045 -0.00160 -0.00114 1.91000 A31 1.89646 -0.00009 0.00003 0.00113 0.00116 1.89762 A32 1.88514 0.00059 0.00089 0.00198 0.00288 1.88802 A33 1.92745 0.00005 -0.00062 0.00051 -0.00010 1.92734 A34 1.92281 0.00007 0.00049 -0.00004 0.00045 1.92327 A35 1.93234 -0.00013 -0.00016 -0.00007 -0.00022 1.93212 A36 1.89546 -0.00003 0.00044 -0.00048 -0.00004 1.89542 A37 1.89715 -0.00004 -0.00028 -0.00018 -0.00046 1.89669 A38 1.88767 0.00008 0.00014 0.00024 0.00038 1.88805 A39 1.97942 0.00068 -0.00014 0.00118 0.00105 1.98046 A40 2.13875 0.00081 -0.00178 0.00285 0.00109 2.13984 A41 2.16451 -0.00149 0.00188 -0.00390 -0.00202 2.16249 A42 1.93154 0.00002 -0.00024 0.00062 0.00038 1.93193 A43 2.10283 0.00008 0.00085 -0.00077 0.00008 2.10291 A44 2.24863 -0.00010 -0.00065 0.00019 -0.00046 2.24816 A45 1.98848 0.00009 0.00061 -0.00069 -0.00008 1.98840 A46 2.08889 -0.00013 -0.00050 0.00022 -0.00028 2.08861 A47 2.20573 0.00004 -0.00011 0.00047 0.00036 2.20610 A48 2.11424 0.00018 0.00038 0.00013 0.00050 2.11474 A49 2.09689 -0.00005 -0.00024 0.00013 -0.00012 2.09677 A50 2.07206 -0.00013 -0.00014 -0.00025 -0.00039 2.07167 A51 2.11014 0.00007 0.00004 0.00017 0.00021 2.11035 A52 2.09867 -0.00014 -0.00008 -0.00043 -0.00051 2.09816 A53 2.07426 0.00007 0.00003 0.00026 0.00029 2.07455 A54 2.09091 0.00021 0.00030 0.00023 0.00052 2.09143 A55 2.09760 0.00008 0.00021 0.00024 0.00045 2.09805 A56 2.09464 -0.00029 -0.00051 -0.00047 -0.00098 2.09367 A57 2.09486 0.00023 0.00011 0.00036 0.00047 2.09533 A58 2.09596 0.00021 0.00043 0.00018 0.00061 2.09657 A59 2.09236 -0.00043 -0.00054 -0.00054 -0.00109 2.09128 A60 2.09053 0.00031 0.00043 0.00039 0.00082 2.09135 A61 2.09451 -0.00030 -0.00047 -0.00050 -0.00098 2.09353 A62 2.09814 -0.00001 0.00004 0.00012 0.00016 2.09830 A63 2.11034 -0.00002 -0.00010 0.00001 -0.00009 2.11026 A64 2.08444 -0.00014 -0.00030 -0.00027 -0.00057 2.08388 A65 2.08835 0.00017 0.00040 0.00027 0.00066 2.08902 A66 2.10387 0.00043 0.00063 -0.00031 0.00032 2.10419 A67 2.14088 -0.00052 -0.00064 0.00010 -0.00054 2.14033 A68 2.03837 0.00009 0.00002 0.00022 0.00023 2.03860 A69 2.09389 0.00000 0.00036 -0.00035 0.00002 2.09391 A70 2.09109 -0.00004 -0.00037 0.00022 -0.00014 2.09095 A71 2.09820 0.00004 0.00000 0.00013 0.00013 2.09833 A72 2.06684 0.00021 0.00081 -0.00040 0.00041 2.06724 A73 2.07516 -0.00006 0.00011 -0.00028 -0.00017 2.07499 A74 2.14119 -0.00015 -0.00092 0.00068 -0.00023 2.14096 A75 2.05977 0.00007 0.00062 -0.00048 0.00015 2.05992 A76 2.10336 -0.00016 -0.00106 0.00059 -0.00047 2.10289 A77 2.12005 0.00009 0.00044 -0.00012 0.00032 2.12037 A78 2.08097 0.00001 -0.00016 0.00021 0.00004 2.08102 A79 2.11959 0.00010 0.00054 -0.00023 0.00031 2.11990 A80 2.08262 -0.00011 -0.00038 0.00003 -0.00036 2.08227 A81 2.08070 -0.00006 0.00002 0.00009 0.00011 2.08081 A82 2.05030 0.00009 -0.00009 0.00019 0.00011 2.05041 A83 2.15218 -0.00003 0.00007 -0.00028 -0.00021 2.15197 A84 3.14506 -0.00031 -0.00275 -0.00078 -0.00354 3.14153 A85 3.13964 0.00015 0.00274 -0.00308 -0.00034 3.13930 D1 -0.00065 0.00014 0.00299 -0.00438 -0.00140 -0.00204 D2 3.10791 0.00005 0.00259 -0.00022 0.00237 3.11028 D3 0.00873 -0.00016 -0.00299 0.00334 0.00035 0.00909 D4 -3.11408 -0.00004 -0.00085 0.00153 0.00068 -3.11340 D5 1.29375 -0.00052 -0.02385 0.01334 -0.01051 1.28324 D6 -0.80720 -0.00086 -0.02498 0.01617 -0.00881 -0.81600 D7 -2.90869 -0.00010 -0.02416 0.01628 -0.00788 -2.91657 D8 0.00066 0.00001 0.00032 0.00016 0.00049 0.00114 D9 3.12056 0.00005 -0.00337 0.00513 0.00174 3.12229 D10 -0.00169 0.00001 -0.00052 0.00061 0.00009 -0.00159 D11 -3.12767 -0.00007 -0.00188 0.00049 -0.00139 -3.12906 D12 -3.11919 -0.00003 0.00370 -0.00497 -0.00128 -3.12048 D13 0.03801 -0.00011 0.00233 -0.00509 -0.00277 0.03524 D14 -1.54232 -0.00002 -0.00864 0.00997 0.00132 -1.54099 D15 2.59438 0.00005 -0.00747 0.00850 0.00103 2.59541 D16 0.55841 -0.00001 -0.00785 0.00854 0.00069 0.55911 D17 1.57277 0.00001 -0.01326 0.01610 0.00284 1.57561 D18 -0.57371 0.00008 -0.01209 0.01463 0.00254 -0.57117 D19 -2.60968 0.00003 -0.01247 0.01468 0.00221 -2.60747 D20 0.00056 -0.00002 -0.00004 -0.00089 -0.00093 -0.00037 D21 3.13415 0.00000 -0.00051 0.00070 0.00019 3.13434 D22 -0.00153 0.00003 -0.00026 0.00125 0.00099 -0.00054 D23 -3.13497 0.00000 0.00022 -0.00037 -0.00015 -3.13512 D24 0.00187 -0.00002 0.00046 -0.00107 -0.00061 0.00126 D25 3.12718 0.00007 0.00187 -0.00092 0.00095 3.12813 D26 -0.00765 -0.00008 -0.00212 0.00416 0.00204 -0.00561 D27 -3.11565 -0.00005 -0.00164 -0.00022 -0.00185 -3.11750 D28 0.01477 -0.00005 -0.00025 -0.00154 -0.00179 0.01299 D29 -3.13971 -0.00001 0.00032 -0.00176 -0.00144 -3.14116 D30 0.93758 0.00034 -0.00017 -0.00644 -0.00661 0.93097 D31 3.05047 0.00008 -0.00090 -0.00805 -0.00895 3.04152 D32 -1.11240 -0.00040 -0.00101 -0.00845 -0.00946 -1.12186 D33 3.06510 0.00028 0.00040 -0.00672 -0.00633 3.05877 D34 -1.10520 0.00003 -0.00033 -0.00833 -0.00866 -1.11386 D35 1.01512 -0.00046 -0.00045 -0.00873 -0.00918 1.00595 D36 -1.13235 0.00038 0.00006 -0.00585 -0.00579 -1.13815 D37 0.98054 0.00013 -0.00068 -0.00745 -0.00813 0.97241 D38 3.10086 -0.00036 -0.00079 -0.00786 -0.00864 3.09221 D39 -1.04957 -0.00046 -0.01463 -0.00832 -0.02295 -1.07252 D40 1.09056 -0.00085 -0.01562 -0.01109 -0.02671 1.06386 D41 -3.13205 -0.00043 -0.01440 -0.01016 -0.02456 3.12658 D42 3.12736 -0.00006 -0.01624 -0.00470 -0.02094 3.10642 D43 -1.01569 -0.00045 -0.01722 -0.00747 -0.02470 -1.04039 D44 1.04488 -0.00003 -0.01601 -0.00654 -0.02255 1.02233 D45 1.01442 -0.00024 -0.01530 -0.00677 -0.02208 0.99235 D46 -3.12863 -0.00063 -0.01629 -0.00954 -0.02584 3.12872 D47 -1.06806 -0.00021 -0.01507 -0.00862 -0.02369 -1.09175 D48 0.00875 -0.00030 -0.01311 -0.00389 -0.01701 -0.00826 D49 -3.11996 -0.00044 -0.01389 -0.00436 -0.01826 -3.13822 D50 2.08746 -0.00037 -0.01141 -0.00452 -0.01593 2.07153 D51 -1.04124 -0.00050 -0.01219 -0.00499 -0.01718 -1.05843 D52 -2.08992 0.00008 -0.01097 -0.00496 -0.01592 -2.10585 D53 1.06455 -0.00005 -0.01175 -0.00543 -0.01718 1.04738 D54 1.01317 -0.00023 0.00153 -0.00446 -0.00293 1.01024 D55 3.10700 -0.00019 0.00199 -0.00475 -0.00276 3.10424 D56 -1.08894 -0.00013 0.00239 -0.00452 -0.00214 -1.09107 D57 -1.14200 0.00037 0.00317 -0.00137 0.00180 -1.14020 D58 0.95182 0.00041 0.00363 -0.00166 0.00197 0.95379 D59 3.03907 0.00046 0.00402 -0.00143 0.00259 3.04167 D60 3.08586 -0.00022 0.00181 -0.00350 -0.00168 3.08417 D61 -1.10350 -0.00018 0.00228 -0.00379 -0.00151 -1.10502 D62 0.98375 -0.00013 0.00267 -0.00356 -0.00089 0.98286 D63 2.37668 -0.00006 0.00278 -0.00942 -0.00664 2.37004 D64 -0.80149 -0.00011 0.00229 -0.00470 -0.00241 -0.80390 D65 -1.74311 -0.00026 0.00073 -0.01050 -0.00977 -1.75288 D66 1.36191 -0.00031 0.00024 -0.00578 -0.00554 1.35637 D67 0.31928 -0.00009 0.00154 -0.00890 -0.00736 0.31192 D68 -2.85889 -0.00014 0.00105 -0.00418 -0.00313 -2.86202 D69 -0.01495 0.00015 0.00250 -0.00181 0.00069 -0.01426 D70 3.14056 0.00011 0.00189 -0.00157 0.00032 3.14088 D71 3.10586 0.00002 0.00016 0.00018 0.00034 3.10620 D72 -0.02181 -0.00002 -0.00045 0.00042 -0.00002 -0.02184 D73 2.87701 -0.00001 0.00199 -0.00148 0.00050 2.87752 D74 -0.26587 -0.00002 0.00162 -0.00133 0.00030 -0.26558 D75 -0.27922 0.00003 0.00263 -0.00174 0.00089 -0.27833 D76 2.86108 0.00002 0.00227 -0.00159 0.00068 2.86176 D77 3.13173 -0.00003 -0.00077 0.00009 -0.00068 3.13105 D78 -0.02685 -0.00004 -0.00103 -0.00002 -0.00105 -0.02790 D79 -0.00859 -0.00002 -0.00041 -0.00007 -0.00048 -0.00907 D80 3.11601 -0.00004 -0.00067 -0.00018 -0.00085 3.11517 D81 -3.13478 0.00003 0.00080 -0.00012 0.00069 -3.13409 D82 -0.00331 0.00006 0.00103 0.00052 0.00155 -0.00175 D83 0.00556 0.00002 0.00045 0.00004 0.00049 0.00604 D84 3.13703 0.00005 0.00067 0.00068 0.00135 3.13838 D85 0.00603 0.00001 0.00000 0.00005 0.00005 0.00608 D86 3.13868 0.00000 0.00003 -0.00008 -0.00005 3.13863 D87 -3.11881 0.00002 0.00026 0.00016 0.00042 -3.11839 D88 0.01384 0.00001 0.00028 0.00004 0.00032 0.01416 D89 3.13782 0.00001 0.00065 -0.00036 0.00029 3.13811 D90 -0.00032 0.00001 0.00037 0.00001 0.00038 0.00006 D91 0.00515 0.00001 0.00063 -0.00024 0.00039 0.00554 D92 -3.13300 0.00002 0.00035 0.00013 0.00048 -3.13252 D93 -3.14080 -0.00001 -0.00062 0.00033 -0.00028 -3.14109 D94 0.00490 -0.00002 -0.00071 0.00000 -0.00071 0.00419 D95 -0.00266 -0.00001 -0.00033 -0.00004 -0.00037 -0.00303 D96 -3.14014 -0.00003 -0.00042 -0.00037 -0.00080 -3.14094 D97 -0.00002 -0.00001 -0.00008 0.00002 -0.00006 -0.00008 D98 -3.13146 -0.00003 -0.00030 -0.00062 -0.00092 -3.13239 D99 3.13745 0.00001 0.00001 0.00035 0.00036 3.13781 D100 0.00601 -0.00002 -0.00021 -0.00029 -0.00050 0.00550 D101 -3.12933 -0.00003 0.00000 -0.00045 -0.00045 -3.12978 D102 0.01549 -0.00013 -0.00144 -0.00072 -0.00217 0.01332 D103 0.00011 0.00009 0.00073 -0.00001 0.00072 0.00083 D104 -3.13826 -0.00001 -0.00071 -0.00028 -0.00099 -3.13925 D105 -0.00709 -0.00017 -0.00176 0.00027 -0.00149 -0.00858 D106 3.12996 0.00006 -0.00038 0.00111 0.00074 3.13070 D107 -3.13625 -0.00029 -0.00252 -0.00018 -0.00270 -3.13895 D108 0.00080 -0.00007 -0.00113 0.00066 -0.00047 0.00033 D109 3.14059 -0.00003 -0.00006 -0.00010 -0.00015 3.14044 D110 -0.00115 -0.00004 0.00020 -0.00062 -0.00042 -0.00157 D111 -0.00424 0.00007 0.00139 0.00018 0.00157 -0.00267 D112 3.13720 0.00006 0.00165 -0.00034 0.00131 3.13851 D113 -3.14049 -0.00004 -0.00052 0.00006 -0.00045 -3.14094 D114 0.00079 0.00001 -0.00009 -0.00007 -0.00016 0.00063 D115 0.00125 -0.00004 -0.00078 0.00059 -0.00019 0.00107 D116 -3.14065 0.00001 -0.00035 0.00046 0.00011 -3.14055 D117 -0.00033 0.00005 0.00039 0.00006 0.00045 0.00011 D118 3.14122 0.00010 0.00094 -0.00003 0.00091 -3.14105 D119 3.14158 0.00000 -0.00004 0.00019 0.00015 -3.14146 D120 -0.00006 0.00005 0.00051 0.00011 0.00061 0.00056 D121 3.13643 0.00022 0.00194 0.00013 0.00207 3.13851 D122 -0.00069 0.00000 0.00058 -0.00070 -0.00012 -0.00081 D123 -0.00512 0.00018 0.00140 0.00022 0.00162 -0.00350 D124 3.14094 -0.00004 0.00004 -0.00061 -0.00057 3.14036 Item Value Threshold Converged? Maximum Force 0.001487 0.000002 NO RMS Force 0.000299 0.000001 NO Maximum Displacement 0.144827 0.000006 NO RMS Displacement 0.035973 0.000004 NO Predicted change in Energy=-8.047806D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982892 7.967955 6.707660 2 9 0 -1.995550 10.823269 2.772937 3 9 0 2.393211 9.327837 -0.076660 4 8 0 1.098563 8.434290 4.476238 5 7 0 1.120573 11.246514 5.085758 6 7 0 2.150477 10.967294 5.931684 7 7 0 2.682034 12.712112 4.577392 8 7 0 -0.490968 7.376682 6.503916 9 7 0 3.773440 4.183438 12.002172 10 6 0 3.054595 11.871767 5.584783 11 6 0 1.459525 12.284376 4.291278 12 6 0 -0.102515 10.457664 5.107203 13 6 0 -0.048589 9.205408 4.173305 14 6 0 -1.353993 8.347013 4.381594 15 6 0 -1.386605 7.117867 3.449272 16 6 0 -1.475294 7.892325 5.817372 17 6 0 -2.192923 7.253285 8.066134 18 6 0 -0.869816 7.013854 7.787349 19 6 0 2.986375 4.662336 11.290066 20 6 0 0.121527 6.415360 8.698790 21 6 0 -0.122049 6.324832 10.081529 22 6 0 0.809965 5.748895 10.933516 23 6 0 2.019679 5.253560 10.414897 24 6 0 2.278439 5.344447 9.036609 25 6 0 1.336493 5.919751 8.193316 26 6 0 0.076536 9.647030 2.711784 27 6 0 1.192372 9.280391 1.950609 28 6 0 1.300014 9.699314 0.630811 29 6 0 0.333694 10.480680 0.011294 30 6 0 -0.784287 10.853546 0.756801 31 6 0 -0.889643 10.435129 2.076198 32 1 0 4.014084 11.930887 6.080262 33 1 0 0.795370 12.694329 3.544368 34 1 0 0.918336 7.986560 5.327441 35 1 0 -2.211230 8.983877 4.152317 36 1 0 -2.743802 7.038271 8.969492 37 1 0 -1.039910 6.721268 10.501003 38 1 0 0.611672 5.687561 11.997559 39 1 0 3.210147 4.962681 8.634437 40 1 0 1.534505 5.980945 7.130088 41 1 0 1.967869 8.669781 2.393048 42 1 0 0.453294 10.786905 -1.021284 43 1 0 -1.572384 11.462165 0.328722 44 1 0 -0.935048 11.104090 4.828838 45 1 0 -0.241916 10.135415 6.138949 46 1 0 -0.508388 6.490182 3.615156 47 1 0 -2.282249 6.522055 3.641718 48 1 0 -1.402099 7.427813 2.402237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.960817 0.000000 3 F 8.762349 5.442219 0.000000 4 O 4.674932 4.264034 4.816993 0.000000 5 N 5.497084 3.903652 5.652565 2.877604 0.000000 6 N 5.995802 5.214208 6.232732 3.104989 1.361712 7 N 7.690022 5.357572 5.761678 4.562606 2.201039 8 N 2.569202 5.297445 7.445098 2.785071 4.425363 9 N 9.380962 12.749406 13.201063 9.047894 10.235308 10 C 7.276802 5.874503 6.241870 4.107454 2.092943 11 C 6.648718 4.046941 5.356471 3.871391 1.350275 12 C 4.129973 3.027547 5.863241 2.436133 1.455572 13 C 4.069936 2.892950 4.903018 1.415044 2.523019 14 C 2.864887 3.021790 5.905894 2.455933 3.876394 15 C 3.726644 3.815526 5.621670 2.993942 5.099976 16 C 1.752479 4.257896 7.194835 2.952475 4.303994 17 C 1.726342 6.387619 9.572956 5.011587 5.983960 18 C 2.557563 6.397128 8.822954 4.105559 5.401450 19 C 8.219350 11.632633 12.301269 8.013721 9.237211 20 C 4.001571 7.682930 9.521113 4.781278 6.114912 21 C 4.718821 8.784159 10.887304 6.112201 7.122134 22 C 6.096544 10.010756 11.685011 6.999362 8.032221 23 C 6.792441 10.273425 11.261085 6.799498 8.069920 24 C 6.323638 9.355109 9.946469 5.633491 7.196129 25 C 5.005936 8.032901 9.006898 4.494017 6.170733 26 C 5.305319 2.383446 3.639271 2.372462 3.046984 27 C 6.464120 3.635869 2.356711 2.665237 3.701345 28 C 7.633412 4.088119 1.354102 4.053169 4.719383 29 C 7.883834 3.628969 2.361863 4.970761 5.191904 30 C 6.969449 2.352207 3.622007 4.819972 4.745817 31 C 5.649697 1.363499 4.078973 3.703581 3.709011 32 H 8.065738 6.948447 6.878284 4.826940 3.135253 33 H 6.827905 3.447493 5.195980 4.371297 2.139581 34 H 4.138228 4.802409 5.760086 0.978514 3.275151 35 H 2.856105 2.309235 6.261265 3.370713 4.134217 36 H 2.457104 7.299547 10.651943 6.074699 6.908408 37 H 4.440593 8.801288 11.422237 6.618558 7.380408 38 H 6.790002 10.875052 12.736258 8.021961 8.884478 39 H 7.148277 9.787898 9.777791 5.813904 7.513055 40 H 4.953133 7.409058 7.992264 3.640311 5.663642 41 H 6.604428 4.526644 2.591026 2.269544 3.822061 42 H 8.915740 4.516002 2.604701 6.014475 6.160556 43 H 7.408771 2.561532 4.521685 5.788253 5.470641 44 H 4.190343 2.330291 6.188400 3.374571 2.076504 45 H 3.540376 3.857254 6.799256 2.730443 2.049422 46 H 4.227359 4.657963 5.486444 2.665203 5.238213 47 H 3.461434 4.397433 6.599901 3.972777 5.998747 48 H 4.618152 3.466803 4.915222 3.401145 5.305435 6 7 8 9 10 6 N 0.000000 7 N 2.271795 0.000000 8 N 4.494126 6.499711 0.000000 9 N 9.246920 11.360317 7.655900 0.000000 10 C 1.325082 1.363751 5.798414 10.040419 0.000000 11 C 2.214284 1.326404 5.725875 11.420914 2.094672 12 C 2.452645 3.621733 3.405018 10.096015 3.492151 13 C 3.321450 4.462797 2.995277 10.055806 4.327989 14 C 4.642194 5.948272 2.488092 10.084599 5.771239 15 C 5.787176 7.008712 3.193743 10.411005 6.847205 16 C 4.755493 6.484695 1.306188 8.919462 6.034066 17 C 6.100398 8.107732 2.313526 7.779064 7.417811 18 C 5.309929 7.442419 1.386496 6.880102 6.622055 19 C 8.316458 10.485776 6.508981 1.164434 9.194063 20 C 5.700317 7.949289 2.473209 5.406503 6.933419 21 C 6.628577 8.885705 3.747240 4.842444 7.815387 22 C 7.351665 9.612041 4.895250 3.517792 8.434267 23 C 7.263818 9.494481 5.109478 2.596205 8.258433 24 C 6.424433 8.621484 4.267802 3.518171 7.424515 25 C 5.590638 7.811629 2.883806 4.843643 6.721816 26 C 4.051183 4.434393 4.456097 11.394263 4.698129 27 C 4.428607 4.571191 5.214436 11.561780 4.836354 28 C 5.516368 5.153875 6.564723 12.878298 5.686822 29 C 6.211966 5.598503 7.243549 13.973842 6.356273 30 C 5.950226 5.483298 6.723388 13.846356 6.251655 31 C 4.938654 4.919096 5.396084 12.623507 5.470933 32 H 2.103240 2.154828 6.419950 9.754481 1.081486 33 H 3.243184 2.151036 6.220205 12.362791 3.153411 34 H 3.281472 5.099416 1.934472 8.195571 4.441245 35 H 5.111221 6.166398 3.327521 10.976371 6.174203 36 H 6.972766 8.995705 3.356911 7.734446 8.272868 37 H 7.006139 9.210442 4.087495 5.644681 8.213515 38 H 8.187694 10.425430 5.852270 3.501312 9.237747 39 H 6.669568 8.763115 4.905586 3.502307 7.553810 40 H 5.165197 7.289834 2.538250 5.655180 6.276975 41 H 4.223015 4.649928 4.961574 10.757445 4.649823 42 H 7.159381 6.326047 8.315640 14.974630 7.182187 43 H 6.745204 6.141143 7.482890 14.758968 7.014477 44 H 3.279550 3.966389 4.110554 11.023701 4.132557 45 H 2.541363 4.198489 2.793892 9.269655 3.766829 46 H 5.699157 7.058123 3.021774 9.695213 6.748017 47 H 6.682302 7.989769 3.482994 10.584785 7.802360 48 H 6.132351 7.023907 4.201969 11.378529 7.052620 11 12 13 14 15 11 C 0.000000 12 C 2.538224 0.000000 13 C 3.430506 1.563079 0.000000 14 C 4.840131 2.558818 1.576168 0.000000 15 C 5.958376 3.943584 2.583087 1.543077 0.000000 16 C 5.498385 2.994966 2.542170 1.510931 2.493100 17 C 7.273362 4.836643 4.854181 3.933939 4.688699 18 C 6.739937 4.430774 4.305652 3.689297 4.369989 19 C 10.459914 9.019693 8.972113 8.952242 9.307558 20 C 7.460680 5.412015 5.319147 4.954455 5.506851 21 C 8.458401 6.467194 6.573449 6.172209 6.798150 22 C 9.340972 7.546592 7.641011 7.372965 7.919148 23 C 9.340495 7.730331 7.671525 7.573101 7.974857 24 C 8.446976 6.874166 6.631275 6.624133 6.913458 25 C 7.466558 5.673402 5.373498 5.259234 5.599705 26 C 3.370913 2.535195 1.531904 2.554353 3.013525 27 C 3.817594 3.609264 2.546760 3.642095 3.684240 28 C 4.484084 4.751870 3.822556 4.789660 4.671778 29 C 4.779025 5.114596 4.369759 5.147849 5.107606 30 C 4.424307 4.421259 3.863950 4.443692 4.644081 31 C 3.720872 3.131624 2.572439 3.144948 3.624435 32 H 3.138660 4.479243 5.250717 6.674270 7.697708 33 H 1.080295 2.872512 3.644228 4.921369 5.988905 34 H 4.453958 2.682722 1.937154 2.487575 3.097563 35 H 4.938324 2.744182 2.174059 1.092255 2.157840 36 H 8.189949 5.795336 5.913042 4.969224 5.685169 37 H 8.703794 6.628155 6.869748 6.339469 7.071379 38 H 10.179568 8.410764 8.604077 8.302979 8.894498 39 H 8.691083 7.321881 6.965758 7.097306 7.256782 40 H 6.913588 5.178118 4.652517 4.636369 4.834654 41 H 4.114242 3.853524 2.742683 3.885004 3.844026 42 H 5.610546 6.162440 5.453143 6.197616 6.069015 43 H 5.056714 5.099355 4.711234 5.116409 5.352128 44 H 2.723238 1.090167 2.195569 2.824361 4.242296 45 H 3.305575 1.089852 2.183127 2.742881 4.201222 46 H 6.156501 4.258150 2.809875 2.179517 1.092141 47 H 6.901243 4.731586 3.531601 2.177050 1.092798 48 H 5.945046 4.264476 2.851056 2.182910 1.092058 16 17 18 19 20 16 C 0.000000 17 C 2.445464 0.000000 18 C 2.240340 1.373193 0.000000 19 C 7.764645 6.628113 5.715670 0.000000 20 C 3.610240 2.541466 1.473662 4.242070 0.000000 21 C 4.740395 3.035187 2.509416 3.726494 1.406944 22 C 5.999303 4.416153 3.784198 2.458556 2.431486 23 C 6.349421 5.221264 4.283903 1.431772 2.810299 24 C 5.562884 4.957677 3.776120 2.458560 2.431716 25 C 4.176399 3.775085 2.495931 3.727341 1.406156 26 C 3.889966 6.288840 5.795736 10.339307 6.803672 27 C 4.898472 7.277982 6.592219 10.572149 7.408985 28 C 6.153695 8.571329 7.945810 11.909437 8.790078 29 C 6.609279 9.037716 8.598509 12.965360 9.593979 30 C 5.903871 8.268765 8.011190 12.786659 9.142931 31 C 4.561274 6.906664 6.657535 11.543138 7.812793 32 H 6.819997 8.021882 7.137496 9.001671 7.240838 33 H 5.777690 7.679923 7.283099 11.371423 8.151539 34 H 2.445072 4.209283 3.192929 7.133033 3.803889 35 H 2.122615 4.279398 4.346705 9.830478 5.719218 36 H 3.503482 1.079702 2.215825 6.623071 2.944726 37 H 4.847405 2.746101 2.734677 4.590512 2.165754 38 H 6.885574 5.076746 4.656150 2.681576 3.413475 39 H 6.202582 5.896015 4.644455 2.681911 3.413794 40 H 3.799406 4.048302 2.698083 4.599139 2.155469 41 H 4.917906 7.176528 6.316093 9.810908 6.946493 42 H 7.672370 10.102974 9.673601 13.981995 10.663035 43 H 6.548165 8.829908 8.712761 13.681047 9.919557 44 H 3.403601 5.185657 5.048472 9.930822 6.170662 45 H 2.579939 3.978334 3.585474 8.179882 4.530308 46 H 2.784002 4.819874 4.220434 8.628942 5.123058 47 H 2.694863 4.485324 4.407164 9.471757 5.600312 48 H 3.447358 5.721502 5.427165 10.290777 6.556911 21 22 23 24 25 21 C 0.000000 22 C 1.387889 0.000000 23 C 2.417799 1.406317 0.000000 24 C 2.795595 2.432745 1.405309 0.000000 25 C 2.420080 2.795553 2.417845 1.389022 0.000000 26 C 8.086382 9.128540 9.078344 7.960151 6.747391 27 C 8.750708 9.659726 9.409781 8.178178 7.091266 28 C 10.135357 11.044985 10.770839 9.517333 8.454461 29 C 10.903597 11.912664 11.764365 10.565001 9.420890 30 C 10.387414 11.496287 11.510903 10.406041 9.172883 31 C 9.031560 10.163736 10.239468 9.186899 7.922339 32 H 8.034027 8.487490 8.206912 7.425203 6.911458 33 H 9.173147 10.140945 10.201379 9.294351 8.234102 34 H 5.142480 6.037132 5.879154 4.752743 3.558060 35 H 6.825742 8.097987 8.428272 7.566961 6.189094 36 H 2.935850 4.260181 5.288207 5.300609 4.301435 37 H 1.084246 2.134155 3.394505 3.879630 3.408100 38 H 2.148402 1.084099 2.162328 3.415123 3.879632 39 H 3.879827 3.415372 2.161449 1.084235 2.149686 40 H 3.401975 3.878772 3.399184 2.143220 1.083239 41 H 8.305377 9.100105 8.719135 7.435806 6.450148 42 H 11.979715 12.977904 12.800691 11.580704 10.458397 43 H 11.118135 12.279198 12.376616 11.317359 10.051456 44 H 7.147939 8.306038 8.611803 7.823383 6.584602 45 H 5.484419 6.583000 6.872485 6.140195 4.948093 46 H 6.480014 7.473015 7.359133 6.202521 4.968755 47 H 6.795331 7.958007 8.123522 7.161808 5.845948 48 H 7.862991 8.971885 8.979903 7.867762 6.581089 26 27 28 29 30 26 C 0.000000 27 C 1.399608 0.000000 28 C 2.414556 1.388866 0.000000 29 C 2.837913 2.437000 1.388564 0.000000 30 C 2.453295 2.794132 2.385882 1.394521 0.000000 31 C 1.399489 2.384109 2.724915 2.400511 1.388157 32 H 5.662767 5.660496 6.484027 7.244359 7.247362 33 H 3.239746 3.788489 4.208752 4.194759 3.695176 34 H 3.210521 3.626581 5.013735 5.901175 5.657675 35 H 2.783663 4.064474 5.024111 5.085777 4.130540 36 H 7.342945 8.353759 9.641950 10.078218 9.265221 37 H 8.395145 9.200078 10.571883 11.227376 10.587282 38 H 10.108876 10.685825 12.073564 12.912081 12.449528 39 H 8.175601 8.208994 9.494332 10.633950 10.616729 40 H 5.923450 6.150642 7.491452 8.506867 8.350917 41 H 2.152614 1.081661 2.147428 3.409199 3.875628 42 H 3.921359 3.412912 2.151559 1.083649 2.167402 43 H 3.419450 3.877439 3.383722 2.167304 1.083867 44 H 2.761927 4.016964 4.959065 5.020665 4.082522 45 H 3.476405 4.508929 5.736490 6.164308 5.456867 46 H 3.335251 3.667229 4.740797 5.442518 5.223529 47 H 4.024191 4.747764 5.656249 5.974434 5.415576 48 H 2.684605 3.219829 3.949567 4.248480 3.850299 31 32 33 34 35 31 C 0.000000 32 H 6.505102 0.000000 33 H 3.177858 4.168179 0.000000 34 H 4.453634 5.070317 5.035629 0.000000 35 H 2.857096 7.152368 4.814219 3.488516 0.000000 36 H 7.905318 8.829177 8.599343 5.251195 5.222470 37 H 9.208295 8.498585 9.350962 5.674631 6.840849 38 H 11.100755 9.250402 10.981119 7.061864 8.965618 39 H 9.474516 7.464986 9.566521 5.033137 8.102515 40 H 7.159473 6.530870 7.646779 2.766169 5.649359 41 H 3.373754 5.330793 4.347100 3.190450 4.545168 42 H 3.394351 8.026198 4.959885 6.954459 6.092351 43 H 2.138834 8.031721 4.179099 6.578048 4.601078 44 H 2.833126 5.171417 2.678259 3.660960 2.565468 45 H 4.124964 4.619600 3.788912 2.573385 3.025053 46 H 4.251629 7.492047 6.340050 2.684512 3.067039 47 H 4.438734 8.651345 6.897695 3.902587 2.515219 48 H 3.068039 7.946105 5.819754 3.775372 2.477662 36 37 38 39 40 36 H 0.000000 37 H 2.312848 0.000000 38 H 4.717289 2.456818 0.000000 39 H 6.314257 4.963837 4.311393 0.000000 40 H 4.775485 4.305666 4.962860 2.471377 0.000000 41 H 8.252956 8.864670 10.147884 7.364834 5.464173 42 H 11.139537 12.309434 13.982799 11.608392 9.524239 43 H 9.777831 11.235433 13.201436 11.580190 9.271198 44 H 6.078445 7.168932 9.117110 8.329593 6.135230 45 H 4.885049 5.596491 7.405088 6.700849 4.625759 46 H 5.828070 6.910196 8.494906 6.430703 4.097253 47 H 5.372587 6.973728 8.882074 7.584544 5.198955 48 H 6.714220 8.137592 9.957609 8.135724 5.750621 41 42 43 44 45 41 H 0.000000 42 H 4.293461 0.000000 43 H 4.959057 2.526235 0.000000 44 H 4.503982 6.020965 4.559108 0.000000 45 H 4.589445 7.223343 6.106484 1.770636 0.000000 46 H 3.517960 6.394000 6.054201 4.789907 4.441650 47 H 4.922947 6.885909 5.990371 4.921306 4.843087 48 H 3.591553 5.142614 4.539214 4.429621 4.758167 46 47 48 46 H 0.000000 47 H 1.774347 0.000000 48 H 1.774555 1.769569 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): 0.2262380 0.0713874 0.0648702 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 3103.0168998413 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.003418 0.002174 -0.005499 Rot= 1.000000 -0.000230 0.000031 -0.000026 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 1.18D-14 for 921. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 3674 3531. Iteration 1 A^-1*A deviation from unit magnitude is 1.18D-14 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3691 3369. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44351444 A.U. after 10 cycles NFock= 10 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 -0.000045887 -0.000196821 -0.000167320 2 9 -0.000194872 0.000042099 0.000232306 3 9 -0.000607021 0.000215403 0.000318894 4 8 -0.000574033 0.000180463 -0.000747356 5 7 -0.001051860 -0.000889864 -0.000224163 6 7 0.000077975 0.000538246 -0.000366434 7 7 -0.000637604 -0.000570863 0.000286795 8 7 -0.000262343 -0.000281529 0.000108102 9 7 -0.000289464 0.000058847 -0.000230091 10 6 0.000755871 0.000023933 0.000222753 11 6 0.000358458 0.000481688 0.000004382 12 6 0.000476090 0.000246337 0.000033275 13 6 0.000711478 -0.000181342 0.000322604 14 6 0.000233992 -0.000018182 0.000137413 15 6 -0.000001539 0.000071582 0.000088515 16 6 0.000104002 0.000209633 -0.000019150 17 6 0.000077505 0.000158629 0.000259428 18 6 -0.000078706 -0.000029850 -0.000101435 19 6 0.000403537 -0.000058215 0.000328641 20 6 0.000004459 0.000002343 0.000090879 21 6 0.000193523 -0.000114892 -0.000079831 22 6 -0.000075918 0.000069296 -0.000320779 23 6 0.000073419 -0.000099891 -0.000004177 24 6 -0.000367014 0.000146266 0.000082742 25 6 0.000022589 -0.000038008 0.000033983 26 6 0.000125410 0.000075697 -0.000013935 27 6 -0.000100738 0.000009096 0.000040376 28 6 0.000781254 -0.000281708 -0.000540416 29 6 -0.000135129 0.000037031 0.000129920 30 6 0.000078089 -0.000054784 0.000041277 31 6 0.000281059 0.000044777 -0.000085915 32 1 0.000111719 0.000027058 0.000048689 33 1 -0.000092027 -0.000073684 -0.000189764 34 1 -0.000004807 0.000067494 0.000235867 35 1 -0.000133381 0.000069915 -0.000143166 36 1 0.000019396 -0.000025338 0.000102398 37 1 -0.000103635 0.000081357 0.000031512 38 1 0.000039392 -0.000032303 0.000111004 39 1 0.000103506 -0.000046622 0.000009654 40 1 -0.000016918 0.000048814 -0.000075508 41 1 0.000003442 0.000048461 0.000070785 42 1 0.000077224 -0.000013371 -0.000059515 43 1 -0.000094926 0.000041903 0.000018201 44 1 -0.000151410 0.000068124 -0.000113724 45 1 -0.000103785 0.000010550 0.000180957 46 1 0.000085541 0.000020245 0.000029619 47 1 -0.000105818 -0.000100188 0.000022796 48 1 0.000029903 0.000012169 -0.000141086 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051860 RMS 0.000256154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000714990 RMS 0.000145994 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.46D-05 DEPred=-8.05D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 7.1352D-01 2.7063D-01 Trust test= 9.27D-01 RLast= 9.02D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00228 0.00262 0.00511 0.00719 0.00860 Eigenvalues --- 0.01002 0.01109 0.01215 0.01471 0.01545 Eigenvalues --- 0.01637 0.01679 0.01738 0.01739 0.01897 Eigenvalues --- 0.02014 0.02022 0.02085 0.02090 0.02115 Eigenvalues --- 0.02119 0.02128 0.02129 0.02145 0.02161 Eigenvalues --- 0.02161 0.02167 0.02182 0.02188 0.02195 Eigenvalues --- 0.02207 0.02218 0.02226 0.02301 0.02403 Eigenvalues --- 0.02450 0.02505 0.02941 0.04282 0.04389 Eigenvalues --- 0.04996 0.05357 0.05477 0.05502 0.05574 Eigenvalues --- 0.05875 0.06898 0.07886 0.09667 0.12737 Eigenvalues --- 0.15858 0.15933 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16031 0.16205 0.17288 Eigenvalues --- 0.18291 0.19029 0.20408 0.21991 0.22146 Eigenvalues --- 0.22400 0.22811 0.22900 0.23542 0.23717 Eigenvalues --- 0.23785 0.23852 0.24581 0.24953 0.24994 Eigenvalues --- 0.24999 0.25000 0.25000 0.25126 0.25332 Eigenvalues --- 0.26209 0.26642 0.28212 0.28644 0.29029 Eigenvalues --- 0.29639 0.31973 0.32710 0.34078 0.34381 Eigenvalues --- 0.34449 0.34513 0.34677 0.34862 0.35233 Eigenvalues --- 0.35270 0.35371 0.35386 0.35416 0.35459 Eigenvalues --- 0.35521 0.35697 0.35801 0.35812 0.35947 Eigenvalues --- 0.37537 0.38073 0.40511 0.41140 0.41866 Eigenvalues --- 0.42368 0.42964 0.43924 0.44762 0.44861 Eigenvalues --- 0.45990 0.46074 0.46108 0.46371 0.46426 Eigenvalues --- 0.47167 0.47519 0.47692 0.48804 0.50659 Eigenvalues --- 0.51680 0.52335 0.52703 0.54514 0.58376 Eigenvalues --- 0.61758 0.63652 1.25325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.09168197D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.68220 0.08989 0.05186 0.06154 0.11451 Iteration 1 RMS(Cart)= 0.01072004 RMS(Int)= 0.00001725 Iteration 2 RMS(Cart)= 0.00003808 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31171 0.00009 0.00102 -0.00047 0.00055 3.31225 R2 3.26231 0.00017 -0.00005 0.00069 0.00064 3.26295 R3 2.57664 0.00029 0.00008 0.00060 0.00067 2.57731 R4 2.55888 -0.00071 -0.00056 -0.00100 -0.00156 2.55732 R5 2.67405 -0.00071 -0.00055 -0.00097 -0.00152 2.67253 R6 1.84912 0.00018 -0.00069 0.00100 0.00032 1.84944 R7 2.57326 0.00028 0.00047 -0.00017 0.00031 2.57357 R8 2.55165 0.00013 0.00005 0.00060 0.00065 2.55230 R9 2.75063 -0.00066 -0.00039 -0.00146 -0.00185 2.74878 R10 2.50404 -0.00001 -0.00012 0.00005 -0.00007 2.50397 R11 2.57712 -0.00012 0.00015 -0.00043 -0.00027 2.57685 R12 2.50654 -0.00018 0.00005 -0.00093 -0.00088 2.50566 R13 2.46834 -0.00005 -0.00031 -0.00006 -0.00036 2.46797 R14 2.62010 -0.00003 0.00018 -0.00044 -0.00026 2.61984 R15 2.20046 -0.00036 0.00003 -0.00037 -0.00034 2.20013 R16 2.04371 0.00012 0.00004 0.00024 0.00028 2.04399 R17 2.04146 0.00016 -0.00006 0.00056 0.00050 2.04196 R18 2.95379 -0.00017 0.00023 -0.00065 -0.00042 2.95337 R19 2.06012 0.00019 -0.00012 0.00076 0.00063 2.06075 R20 2.05952 0.00018 -0.00013 0.00074 0.00061 2.06014 R21 2.97853 0.00014 -0.00002 -0.00021 -0.00023 2.97830 R22 2.89488 -0.00008 0.00019 -0.00028 -0.00010 2.89478 R23 2.91599 0.00000 -0.00015 0.00023 0.00008 2.91607 R24 2.85525 0.00022 0.00018 -0.00022 -0.00004 2.85520 R25 2.06406 0.00017 -0.00008 0.00075 0.00066 2.06472 R26 2.06385 0.00006 -0.00012 0.00039 0.00026 2.06411 R27 2.06509 0.00014 -0.00019 0.00079 0.00061 2.06570 R28 2.06369 0.00014 0.00001 0.00048 0.00049 2.06418 R29 2.59496 -0.00007 -0.00007 0.00009 0.00003 2.59498 R30 2.04034 0.00008 -0.00003 0.00029 0.00026 2.04061 R31 2.78482 -0.00003 -0.00005 0.00001 -0.00003 2.78479 R32 2.70566 0.00014 -0.00019 0.00068 0.00048 2.70614 R33 2.65874 -0.00011 0.00013 -0.00050 -0.00037 2.65837 R34 2.65725 -0.00008 0.00026 -0.00064 -0.00038 2.65687 R35 2.62273 -0.00006 -0.00023 0.00024 0.00001 2.62274 R36 2.04893 0.00013 -0.00008 0.00057 0.00049 2.04942 R37 2.65755 -0.00004 0.00024 -0.00049 -0.00025 2.65730 R38 2.04865 0.00010 -0.00001 0.00037 0.00035 2.04901 R39 2.65565 -0.00008 0.00010 -0.00037 -0.00027 2.65538 R40 2.62487 -0.00004 -0.00023 0.00028 0.00006 2.62493 R41 2.04891 0.00010 0.00003 0.00029 0.00031 2.04922 R42 2.04703 0.00007 -0.00009 0.00036 0.00027 2.04730 R43 2.64488 -0.00001 0.00007 -0.00007 0.00000 2.64488 R44 2.64465 -0.00016 -0.00016 -0.00010 -0.00027 2.64439 R45 2.62458 0.00015 0.00014 0.00018 0.00032 2.62490 R46 2.04404 0.00000 -0.00004 0.00009 0.00005 2.04410 R47 2.62401 0.00008 0.00022 -0.00004 0.00018 2.62419 R48 2.63526 0.00005 -0.00021 0.00035 0.00014 2.63540 R49 2.04780 0.00006 -0.00001 0.00024 0.00024 2.04804 R50 2.62324 -0.00007 -0.00001 -0.00012 -0.00013 2.62311 R51 2.04821 0.00008 -0.00007 0.00040 0.00032 2.04853 A1 1.55904 0.00014 0.00012 -0.00014 -0.00002 1.55902 A2 1.86111 -0.00008 -0.00087 0.00134 0.00048 1.86159 A3 1.91056 -0.00035 -0.00068 -0.00023 -0.00091 1.90966 A4 2.11209 0.00033 -0.00048 0.00073 0.00025 2.11234 A5 2.26031 0.00002 0.00111 -0.00044 0.00067 2.26098 A6 1.78591 0.00050 0.00127 -0.00008 0.00119 1.78710 A7 1.78485 0.00057 0.00110 0.00022 0.00132 1.78617 A8 1.96485 0.00017 -0.00005 0.00035 0.00030 1.96515 A9 2.01262 -0.00061 -0.00146 0.00006 -0.00141 2.01122 A10 2.12083 0.00033 0.00081 0.00006 0.00087 2.12170 A11 2.14971 0.00028 0.00065 -0.00012 0.00053 2.15024 A12 1.93083 -0.00010 -0.00023 0.00003 -0.00020 1.93063 A13 2.14618 -0.00002 -0.00042 0.00048 0.00006 2.14624 A14 2.20607 0.00012 0.00066 -0.00048 0.00018 2.20625 A15 1.97838 -0.00034 -0.00113 0.00023 -0.00090 1.97748 A16 1.89292 0.00009 0.00098 -0.00118 -0.00020 1.89272 A17 1.85633 0.00016 0.00044 0.00037 0.00081 1.85714 A18 1.92712 -0.00002 -0.00059 -0.00057 -0.00116 1.92597 A19 1.91044 0.00018 0.00086 0.00046 0.00132 1.91175 A20 1.89587 -0.00006 -0.00050 0.00074 0.00024 1.89610 A21 1.91414 0.00028 0.00111 0.00059 0.00171 1.91585 A22 1.92447 -0.00006 -0.00108 0.00078 -0.00029 1.92418 A23 1.87038 -0.00007 0.00019 -0.00007 0.00013 1.87051 A24 1.90581 -0.00004 0.00015 -0.00016 -0.00001 1.90580 A25 1.91972 -0.00027 -0.00108 -0.00022 -0.00130 1.91842 A26 1.92914 0.00017 0.00070 -0.00092 -0.00022 1.92892 A27 1.95139 -0.00015 -0.00057 0.00000 -0.00057 1.95082 A28 1.93473 0.00029 -0.00040 0.00071 0.00031 1.93504 A29 1.88044 -0.00006 0.00060 -0.00079 -0.00020 1.88025 A30 1.91000 -0.00008 0.00066 -0.00100 -0.00034 1.90966 A31 1.89762 0.00008 -0.00004 0.00025 0.00021 1.89782 A32 1.88802 -0.00008 -0.00023 0.00087 0.00064 1.88866 A33 1.92734 -0.00011 -0.00024 -0.00045 -0.00069 1.92665 A34 1.92327 0.00005 0.00000 0.00057 0.00058 1.92384 A35 1.93212 0.00005 0.00007 0.00002 0.00009 1.93221 A36 1.89542 0.00003 0.00019 -0.00006 0.00013 1.89554 A37 1.89669 0.00000 0.00006 -0.00049 -0.00043 1.89626 A38 1.88805 -0.00001 -0.00007 0.00040 0.00033 1.88838 A39 1.98046 -0.00021 -0.00025 0.00006 -0.00019 1.98028 A40 2.13984 -0.00003 -0.00099 0.00091 -0.00008 2.13976 A41 2.16249 0.00024 0.00124 -0.00101 0.00024 2.16272 A42 1.93193 -0.00017 -0.00027 0.00000 -0.00027 1.93165 A43 2.10291 0.00015 0.00034 0.00027 0.00061 2.10352 A44 2.24816 0.00001 -0.00008 -0.00034 -0.00042 2.24774 A45 1.98840 0.00008 0.00044 -0.00024 0.00021 1.98861 A46 2.08861 -0.00011 -0.00024 -0.00019 -0.00043 2.08818 A47 2.20610 0.00003 -0.00020 0.00044 0.00024 2.20633 A48 2.11474 0.00008 0.00000 0.00048 0.00048 2.11522 A49 2.09677 -0.00007 -0.00013 -0.00011 -0.00024 2.09653 A50 2.07167 -0.00001 0.00013 -0.00037 -0.00024 2.07143 A51 2.11035 0.00001 -0.00008 0.00021 0.00012 2.11047 A52 2.09816 -0.00003 0.00018 -0.00052 -0.00035 2.09781 A53 2.07455 0.00002 -0.00009 0.00031 0.00022 2.07477 A54 2.09143 0.00008 -0.00008 0.00056 0.00048 2.09192 A55 2.09805 0.00003 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2.07488 A74 2.14096 -0.00013 -0.00031 -0.00023 -0.00054 2.14041 A75 2.05992 0.00007 0.00021 0.00017 0.00038 2.06030 A76 2.10289 -0.00011 -0.00029 -0.00050 -0.00079 2.10210 A77 2.12037 0.00005 0.00008 0.00033 0.00041 2.12078 A78 2.08102 -0.00002 -0.00010 0.00002 -0.00008 2.08094 A79 2.11990 0.00007 0.00014 0.00036 0.00049 2.12039 A80 2.08227 -0.00005 -0.00003 -0.00038 -0.00041 2.08185 A81 2.08081 -0.00014 -0.00018 0.00002 -0.00015 2.08066 A82 2.05041 0.00012 0.00001 0.00026 0.00027 2.05068 A83 2.15197 0.00001 0.00016 -0.00028 -0.00012 2.15185 A84 3.14153 -0.00001 0.00028 -0.00185 -0.00157 3.13995 A85 3.13930 0.00017 0.00054 0.00559 0.00613 3.14544 D1 -0.00204 0.00017 0.00106 0.00452 0.00559 0.00354 D2 3.11028 0.00012 0.00149 0.00301 0.00450 3.11478 D3 0.00909 -0.00015 -0.00098 -0.00452 -0.00549 0.00359 D4 -3.11340 -0.00005 -0.00042 -0.00138 -0.00180 -3.11521 D5 1.28324 0.00000 -0.00637 -0.00510 -0.01147 1.27177 D6 -0.81600 -0.00009 -0.00658 -0.00577 -0.01236 -0.82836 D7 -2.91657 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0.00009 0.00044 0.00238 0.00282 3.13095 D26 -0.00561 -0.00014 -0.00085 -0.00323 -0.00408 -0.00969 D27 -3.11750 -0.00009 -0.00124 -0.00173 -0.00296 -3.12047 D28 0.01299 0.00002 0.00008 -0.00037 -0.00029 0.01270 D29 -3.14116 0.00004 0.00033 0.00056 0.00089 -3.14026 D30 0.93097 0.00006 0.00320 0.00196 0.00516 0.93613 D31 3.04152 0.00014 0.00266 0.00319 0.00585 3.04738 D32 -1.12186 0.00015 0.00294 0.00181 0.00476 -1.11710 D33 3.05877 -0.00008 0.00324 0.00017 0.00341 3.06218 D34 -1.11386 0.00000 0.00270 0.00140 0.00410 -1.10976 D35 1.00595 0.00001 0.00298 0.00003 0.00301 1.00895 D36 -1.13815 -0.00005 0.00279 0.00102 0.00381 -1.13433 D37 0.97241 0.00003 0.00225 0.00225 0.00450 0.97691 D38 3.09221 0.00004 0.00253 0.00088 0.00341 3.09562 D39 -1.07252 0.00016 0.00396 0.00508 0.00904 -1.06347 D40 1.06386 0.00016 0.00413 0.00430 0.00842 1.07228 D41 3.12658 0.00019 0.00397 0.00528 0.00925 3.13583 D42 3.10642 -0.00012 0.00316 0.00396 0.00712 3.11355 D43 -1.04039 -0.00012 0.00333 0.00318 0.00650 -1.03389 D44 1.02233 -0.00009 0.00317 0.00416 0.00733 1.02966 D45 0.99235 0.00014 0.00396 0.00492 0.00888 1.00123 D46 3.12872 0.00014 0.00412 0.00414 0.00826 3.13698 D47 -1.09175 0.00017 0.00397 0.00512 0.00909 -1.08266 D48 -0.00826 -0.00003 -0.00001 0.00122 0.00120 -0.00706 D49 -3.13822 0.00001 0.00009 0.00270 0.00279 -3.13542 D50 2.07153 0.00011 0.00084 0.00177 0.00261 2.07414 D51 -1.05843 0.00015 0.00094 0.00325 0.00420 -1.05423 D52 -2.10585 -0.00001 0.00077 0.00083 0.00161 -2.10424 D53 1.04738 0.00003 0.00088 0.00232 0.00320 1.05057 D54 1.01024 0.00010 0.00088 -0.00210 -0.00122 1.00902 D55 3.10424 0.00009 0.00096 -0.00209 -0.00113 3.10310 D56 -1.09107 0.00014 0.00092 -0.00120 -0.00029 -1.09136 D57 -1.14020 -0.00012 0.00132 -0.00230 -0.00098 -1.14119 D58 0.95379 -0.00012 0.00139 -0.00229 -0.00089 0.95290 D59 3.04167 -0.00008 0.00135 -0.00140 -0.00005 3.04161 D60 3.08417 -0.00002 0.00124 -0.00292 -0.00167 3.08250 D61 -1.10502 -0.00003 0.00132 -0.00291 -0.00159 -1.10660 D62 0.98286 0.00002 0.00128 -0.00202 -0.00074 0.98212 D63 2.37004 0.00001 0.00446 -0.00952 -0.00506 2.36498 D64 -0.80390 -0.00004 0.00490 -0.01117 -0.00627 -0.81017 D65 -1.75288 -0.00003 0.00393 -0.00973 -0.00581 -1.75868 D66 1.35637 -0.00009 0.00437 -0.01138 -0.00702 1.34935 D67 0.31192 -0.00003 0.00411 -0.00950 -0.00538 0.30654 D68 -2.86202 -0.00008 0.00455 -0.01115 -0.00659 -2.86861 D69 -0.01426 0.00011 0.00073 0.00377 0.00451 -0.00976 D70 3.14088 0.00009 0.00046 0.00278 0.00323 -3.13907 D71 3.10620 0.00000 0.00013 0.00032 0.00044 3.10665 D72 -0.02184 -0.00002 -0.00015 -0.00068 -0.00083 -0.02267 D73 2.87752 0.00000 0.00083 -0.00046 0.00037 2.87789 D74 -0.26558 0.00000 0.00080 -0.00063 0.00017 -0.26540 D75 -0.27833 0.00002 0.00113 0.00059 0.00172 -0.27662 D76 2.86176 0.00002 0.00109 0.00042 0.00152 2.86328 D77 3.13105 -0.00001 -0.00010 -0.00055 -0.00065 3.13040 D78 -0.02790 -0.00002 -0.00004 -0.00108 -0.00112 -0.02902 D79 -0.00907 -0.00001 -0.00006 -0.00039 -0.00045 -0.00952 D80 3.11517 -0.00002 -0.00001 -0.00091 -0.00092 3.11425 D81 -3.13409 0.00001 0.00010 0.00053 0.00063 -3.13346 D82 -0.00175 0.00002 -0.00006 0.00137 0.00131 -0.00045 D83 0.00604 0.00001 0.00007 0.00037 0.00044 0.00648 D84 3.13838 0.00002 -0.00009 0.00121 0.00111 3.13949 D85 0.00608 0.00000 0.00000 0.00010 0.00010 0.00618 D86 3.13863 0.00000 0.00007 -0.00013 -0.00006 3.13856 D87 -3.11839 0.00001 -0.00006 0.00063 0.00057 -3.11782 D88 0.01416 0.00001 0.00001 0.00040 0.00041 0.01457 D89 3.13811 0.00000 0.00022 0.00013 0.00035 3.13846 D90 0.00006 0.00000 0.00006 0.00022 0.00027 0.00033 D91 0.00554 0.00001 0.00016 0.00035 0.00051 0.00605 D92 -3.13252 0.00001 -0.00001 0.00044 0.00043 -3.13209 D93 -3.14109 0.00000 -0.00022 -0.00015 -0.00037 -3.14146 D94 0.00419 -0.00001 -0.00008 -0.00061 -0.00069 0.00350 D95 -0.00303 0.00000 -0.00005 -0.00023 -0.00029 -0.00332 D96 -3.14094 -0.00001 0.00008 -0.00069 -0.00061 -3.14155 D97 -0.00008 0.00000 -0.00001 -0.00006 -0.00007 -0.00015 D98 -3.13239 -0.00001 0.00015 -0.00089 -0.00074 -3.13313 D99 3.13781 0.00000 -0.00014 0.00039 0.00025 3.13807 D100 0.00550 -0.00001 0.00002 -0.00044 -0.00042 0.00509 D101 -3.12978 0.00000 0.00012 0.00017 0.00029 -3.12949 D102 0.01332 -0.00001 0.00013 -0.00088 -0.00076 0.01256 D103 0.00083 -0.00004 0.00002 -0.00123 -0.00122 -0.00038 D104 -3.13925 -0.00005 0.00003 -0.00229 -0.00227 -3.14152 D105 -0.00858 -0.00001 -0.00026 -0.00100 -0.00126 -0.00984 D106 3.13070 0.00000 -0.00040 -0.00008 -0.00048 3.13021 D107 -3.13895 0.00002 -0.00016 0.00044 0.00027 -3.13868 D108 0.00033 0.00003 -0.00030 0.00135 0.00105 0.00138 D109 3.14044 0.00001 0.00003 0.00053 0.00056 3.14099 D110 -0.00157 0.00002 0.00028 0.00045 0.00073 -0.00084 D111 -0.00267 0.00002 0.00002 0.00159 0.00161 -0.00106 D112 3.13851 0.00003 0.00027 0.00151 0.00178 3.14029 D113 -3.14094 0.00001 -0.00003 0.00023 0.00020 -3.14074 D114 0.00063 0.00000 0.00005 -0.00019 -0.00014 0.00049 D115 0.00107 0.00000 -0.00029 0.00031 0.00003 0.00109 D116 -3.14055 -0.00001 -0.00020 -0.00011 -0.00031 -3.14086 D117 0.00011 -0.00001 0.00000 -0.00023 -0.00023 -0.00011 D118 -3.14105 -0.00001 0.00009 -0.00013 -0.00004 -3.14109 D119 -3.14146 0.00000 -0.00008 0.00019 0.00011 -3.14135 D120 0.00056 0.00000 0.00001 0.00030 0.00031 0.00086 D121 3.13851 0.00000 0.00016 0.00027 0.00044 3.13894 D122 -0.00081 -0.00001 0.00030 -0.00063 -0.00033 -0.00114 D123 -0.00350 0.00000 0.00007 0.00017 0.00025 -0.00326 D124 3.14036 -0.00001 0.00021 -0.00073 -0.00052 3.13985 Item Value Threshold Converged? Maximum Force 0.000715 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.037123 0.000006 NO RMS Displacement 0.010726 0.000004 NO Predicted change in Energy=-1.629652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.980150 7.969312 6.703414 2 9 0 -1.993050 10.825775 2.786310 3 9 0 2.384190 9.341607 -0.086790 4 8 0 1.104333 8.429095 4.467994 5 7 0 1.120701 11.243013 5.081089 6 7 0 2.155633 10.969293 5.922926 7 7 0 2.673977 12.714615 4.566120 8 7 0 -0.489923 7.369884 6.503370 9 7 0 3.759685 4.173194 12.011781 10 6 0 3.055152 11.876821 5.572218 11 6 0 1.452568 12.282115 4.284657 12 6 0 -0.098064 10.449471 5.108429 13 6 0 -0.043467 9.200111 4.171068 14 6 0 -1.347333 8.339377 4.378429 15 6 0 -1.373760 7.107500 3.449453 16 6 0 -1.471441 7.887885 5.814951 17 6 0 -2.191617 7.262224 8.067109 18 6 0 -0.870043 7.014393 7.788331 19 6 0 2.978219 4.658150 11.297904 20 6 0 0.119260 6.415488 8.701691 21 6 0 -0.123384 6.331211 10.084789 22 6 0 0.806637 5.754082 10.938156 23 6 0 2.013701 5.251102 10.421083 24 6 0 2.271302 5.336315 9.042363 25 6 0 1.331566 5.912812 8.197371 26 6 0 0.077759 9.647943 2.711163 27 6 0 1.191029 9.284658 1.944641 28 6 0 1.294646 9.709918 0.626370 29 6 0 0.326561 10.495298 0.014516 30 6 0 -0.788473 10.865598 0.765827 31 6 0 -0.889616 10.440553 2.083363 32 1 0 4.016493 11.940613 6.063831 33 1 0 0.784668 12.687751 3.538348 34 1 0 0.931264 7.986178 5.323383 35 1 0 -2.205556 8.973830 4.144530 36 1 0 -2.742609 7.053986 8.972152 37 1 0 -1.039109 6.734080 10.503473 38 1 0 0.609319 5.697513 12.002836 39 1 0 3.201420 4.949090 8.641283 40 1 0 1.529153 5.970195 7.133706 41 1 0 1.968060 8.672484 2.382270 42 1 0 0.443370 10.806550 -1.017009 43 1 0 -1.577850 11.477174 0.343933 44 1 0 -0.934877 11.092816 4.834484 45 1 0 -0.231263 10.125182 6.140698 46 1 0 -0.493367 6.483731 3.619443 47 1 0 -2.267861 6.508583 3.641268 48 1 0 -1.387217 7.414442 2.401234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.947469 0.000000 3 F 8.761633 5.442214 0.000000 4 O 4.678835 4.262149 4.818379 0.000000 5 N 5.492361 3.890442 5.649666 2.879980 0.000000 6 N 5.998776 5.202935 6.230433 3.110412 1.361873 7 N 7.684730 5.340092 5.754193 4.564986 2.200789 8 N 2.569155 5.293307 7.455094 2.793982 4.429234 9 N 9.381612 12.745984 13.227997 9.059377 10.246027 10 C 7.278262 5.860915 6.237136 4.112398 2.094045 11 C 6.640756 4.029672 5.350146 3.873066 1.350619 12 C 4.123298 3.020730 5.863382 2.436766 1.454594 13 C 4.068384 2.891576 4.903356 1.414240 2.521284 14 C 2.865065 3.022246 5.904821 2.454941 3.875051 15 C 3.729809 3.827381 5.623027 2.987471 5.097747 16 C 1.752769 4.251580 7.197899 2.956655 4.302863 17 C 1.726679 6.373787 9.578514 5.017819 5.977829 18 C 2.557629 6.388113 8.833091 4.113901 5.401245 19 C 8.220419 11.627568 12.324727 8.023661 9.244435 20 C 4.001727 7.674908 9.535695 4.790529 6.116914 21 C 4.719976 8.772944 10.900066 6.120195 7.121135 22 C 6.097544 10.000646 11.700789 7.007661 8.033196 23 C 6.793252 10.267463 11.282061 6.809248 8.075642 24 C 6.323061 9.351848 9.969782 5.643754 7.204489 25 C 5.005196 8.029313 9.027291 4.504617 6.177922 26 C 5.301573 2.383524 3.638957 2.371898 3.041138 27 C 6.463342 3.636181 2.356605 2.665861 3.698297 28 C 7.631124 4.088939 1.353277 4.053986 4.714356 29 C 7.877582 3.629414 2.361166 4.970673 5.182653 30 C 6.960378 2.352646 3.621505 4.819264 4.733801 31 C 5.641120 1.363854 4.078609 3.702467 3.697522 32 H 8.070521 6.935389 6.873819 4.833025 3.136565 33 H 6.815802 3.427570 5.186211 4.370650 2.140148 34 H 4.147762 4.801215 5.763520 0.978682 3.271325 35 H 2.856036 2.306430 6.253407 3.369974 4.134043 36 H 2.457930 7.283741 10.657473 6.080899 6.900253 37 H 4.442283 8.786727 11.431178 6.625286 7.375466 38 H 6.791850 10.863505 12.751026 8.029970 8.883955 39 H 7.147648 9.787679 9.805169 5.824479 7.524483 40 H 4.951306 7.408267 8.014554 3.651395 5.672978 41 H 6.606930 4.526622 2.591746 2.270574 3.822206 42 H 8.909284 4.516830 2.603487 6.014518 6.151103 43 H 7.396928 2.561624 4.521497 5.787294 5.456890 44 H 4.175202 2.320788 6.188852 3.374626 2.075758 45 H 3.538475 3.853134 6.799720 2.731019 2.049420 46 H 4.231066 4.668673 5.493992 2.656525 5.233773 47 H 3.466673 4.409605 6.600456 3.967812 5.997521 48 H 4.621047 3.486045 4.912000 3.392468 5.303699 6 7 8 9 10 6 N 0.000000 7 N 2.270629 0.000000 8 N 4.504623 6.506101 0.000000 9 N 9.264669 11.382992 7.656409 0.000000 10 C 1.325043 1.363608 5.809224 10.065298 0.000000 11 C 2.213985 1.325940 5.729395 11.436164 2.095316 12 C 2.452095 3.620661 3.403420 10.096047 3.492163 13 C 3.321905 4.460079 2.998114 10.060350 4.327752 14 C 4.644642 5.945491 2.488060 10.084978 5.772393 15 C 5.786893 7.005059 3.190050 10.405570 6.846007 16 C 4.760504 6.483933 1.305995 8.919884 6.038260 17 C 6.102333 8.103055 2.313576 7.779495 7.419406 18 C 5.317489 7.445486 1.386359 6.880721 6.630349 19 C 8.330520 10.503148 6.509153 1.164256 9.214045 20 C 5.710121 7.956666 2.472770 5.407151 6.945447 21 C 6.635271 8.889814 3.746966 4.842372 7.824333 22 C 7.360078 9.619710 4.894815 3.517438 8.446126 23 C 7.276762 9.508974 5.109389 2.596279 8.276248 24 C 6.440086 8.639341 4.266879 3.519315 7.445439 25 C 5.605371 7.826403 2.882798 4.844766 6.740296 26 C 4.047091 4.425572 4.460117 11.403112 4.692377 27 C 4.426647 4.564635 5.222448 11.578962 4.832554 28 C 5.511881 5.143189 6.572638 12.898035 5.679460 29 C 6.203183 5.581471 7.248453 13.988914 6.343647 30 C 5.939208 5.463483 6.725217 13.854440 6.236780 31 C 4.929031 4.902513 5.396779 12.628115 5.458586 32 H 2.103834 2.155126 6.433704 9.786566 1.081633 33 H 3.243279 2.150936 6.220582 12.375277 3.154256 34 H 3.279864 5.095941 1.947296 8.202041 4.439586 35 H 5.115128 6.162877 3.328688 10.978336 6.175815 36 H 6.972818 8.988618 3.356974 7.734219 8.272444 37 H 7.008909 9.209016 4.087380 5.644604 8.217545 38 H 8.194391 10.431073 5.852289 3.499777 9.247638 39 H 6.687748 8.785701 4.904787 3.503417 7.578524 40 H 5.181645 7.306868 2.536360 5.656863 6.297234 41 H 4.224543 4.648263 4.972113 10.778729 4.650302 42 H 7.149898 6.307745 8.320926 14.991622 7.168319 43 H 6.732162 6.118509 7.482786 14.764014 6.997099 44 H 3.278905 3.965613 4.104069 11.019695 4.132705 45 H 2.541106 4.198200 2.791076 9.264095 3.767218 46 H 5.695920 7.053522 3.017004 9.688053 6.744682 47 H 6.683651 7.986986 3.477719 10.575956 7.802629 48 H 6.131156 7.019392 4.199362 11.373606 7.050008 11 12 13 14 15 11 C 0.000000 12 C 2.538040 0.000000 13 C 3.427794 1.562858 0.000000 14 C 4.836675 2.558528 1.576048 0.000000 15 C 5.955026 3.943142 2.582523 1.543119 0.000000 16 C 5.495533 2.991163 2.542321 1.510908 2.492814 17 C 7.265420 4.826520 4.852741 3.934392 4.692077 18 C 6.739373 4.424657 4.306412 3.689285 4.369012 19 C 10.470821 9.017345 8.975065 8.952149 9.302539 20 C 7.463592 5.406642 5.320446 4.954073 5.503998 21 C 8.458038 6.459479 6.573361 6.171979 6.796599 22 C 9.343527 7.539952 7.641418 7.372473 7.916221 23 C 9.349104 7.727023 7.673937 7.572824 7.970241 24 C 8.458737 6.872707 6.634500 6.623079 6.906824 25 C 7.476095 5.671568 5.376632 5.258235 5.593639 26 C 3.362268 2.533820 1.531852 2.554018 3.017586 27 C 3.811670 3.609446 2.547176 3.641450 3.685460 28 C 4.474841 4.751360 3.823000 4.789194 4.675763 29 C 4.763896 5.111785 4.369365 5.147198 5.115374 30 C 4.405786 4.416788 3.863230 4.443536 4.654858 31 C 3.704439 3.126924 2.571610 3.145119 3.634534 32 H 3.139394 4.479495 5.251303 6.676834 7.697323 33 H 1.080559 2.873024 3.640024 4.915233 5.983804 34 H 4.450369 2.678345 1.936896 2.491925 3.097874 35 H 4.934192 2.747387 2.174059 1.092605 2.158287 36 H 8.179576 5.783710 5.911145 4.970043 5.690064 37 H 8.698438 6.617869 6.868185 6.339412 7.071820 38 H 10.180292 8.403234 8.604122 8.302982 8.892752 39 H 8.707005 7.322694 6.970172 7.096275 7.248870 40 H 6.925553 5.178175 4.656471 4.634517 4.826395 41 H 4.112694 3.854671 2.743070 3.884255 3.841329 42 H 5.594948 6.159679 5.452871 6.197121 6.077352 43 H 5.035938 5.093757 4.710235 5.116255 5.364695 44 H 2.723351 1.090502 2.194781 2.821264 4.241894 45 H 3.306438 1.090177 2.184140 2.745961 4.201726 46 H 6.152270 4.254460 2.808099 2.179160 1.092280 47 H 6.898494 4.731931 3.531705 2.177748 1.093120 48 H 5.941877 4.266406 2.850718 2.183208 1.092317 16 17 18 19 20 16 C 0.000000 17 C 2.445879 0.000000 18 C 2.240290 1.373206 0.000000 19 C 7.764885 6.629211 5.716477 0.000000 20 C 3.609924 2.541615 1.473646 4.242901 0.000000 21 C 4.740465 3.035688 2.509573 3.727026 1.406748 22 C 5.999166 4.416665 3.784315 2.458913 2.431404 23 C 6.349433 5.222117 4.284456 1.432027 2.810874 24 C 5.561909 4.957609 3.775790 2.459086 2.431451 25 C 4.175367 3.775010 2.495571 3.728129 1.405954 26 C 3.889900 6.287120 5.797547 10.346150 6.807122 27 C 4.900920 7.281288 6.599306 10.586886 7.418797 28 C 6.155681 8.573787 7.952699 11.926291 8.800318 29 C 6.608816 9.035388 8.601207 12.977612 9.599730 30 C 5.901429 8.262072 8.009619 12.792382 9.143598 31 C 4.558440 6.899435 6.654744 11.545739 7.811609 32 H 6.826710 8.027520 7.149810 9.028167 7.257668 33 H 5.771625 7.668396 7.279246 11.379669 8.151329 34 H 2.454444 4.219541 3.203910 7.138676 3.813054 35 H 2.123324 4.279769 4.347445 9.831957 5.719930 36 H 3.504166 1.079842 2.215740 6.623973 2.944677 37 H 4.847723 2.746466 2.734804 4.591245 2.165580 38 H 6.886016 5.077746 4.656687 2.681211 3.413679 39 H 6.201637 5.896195 4.644331 2.681809 3.413749 40 H 3.797397 4.047803 2.697226 4.600195 2.155147 41 H 4.922302 7.183950 6.326894 9.829742 6.960400 42 H 7.672078 10.100822 9.676752 13.995905 10.669564 43 H 6.544185 8.819862 8.708414 13.683799 9.917306 44 H 3.394229 5.167464 5.036164 9.924366 6.159861 45 H 2.578692 3.968700 3.577673 8.172269 4.521436 46 H 2.783619 4.824090 4.219374 8.622263 5.119493 47 H 2.694746 4.490196 4.405436 9.464118 5.595971 48 H 3.447420 5.724716 5.426631 10.286152 6.554627 21 22 23 24 25 21 C 0.000000 22 C 1.387895 0.000000 23 C 2.418029 1.406185 0.000000 24 C 2.794815 2.431831 1.405165 0.000000 25 C 2.419563 2.795111 2.418277 1.389051 0.000000 26 C 8.087739 9.131092 9.084214 7.967802 6.754385 27 C 8.758569 9.669335 9.423186 8.193538 7.105331 28 C 10.143380 11.055303 10.785846 9.534736 8.469913 29 C 10.906533 11.917865 11.774747 10.578239 9.432302 30 C 10.384896 11.495576 11.515152 10.413273 9.178917 31 C 9.027548 10.161085 10.240958 9.190883 7.925603 32 H 8.048111 8.505021 8.230819 7.452121 6.935072 33 H 9.169844 10.140681 10.207170 9.303111 8.240473 34 H 5.149969 6.043464 5.885478 4.759022 3.566356 35 H 6.826826 8.098978 8.429469 7.567202 6.189231 36 H 2.936103 4.260525 5.288882 5.300436 4.301333 37 H 1.084505 2.134508 3.394946 3.879099 3.407739 38 H 2.148798 1.084287 2.161832 3.414242 3.879376 39 H 3.879212 3.414472 2.160920 1.084402 2.149924 40 H 3.401485 3.878476 3.399813 2.143726 1.083382 41 H 8.317722 9.114228 8.736730 7.455120 6.468100 42 H 11.983313 12.984043 12.812451 11.595507 10.471025 43 H 11.112186 12.275061 12.377891 11.322050 10.055015 44 H 7.134220 8.293959 8.604058 7.818128 6.578618 45 H 5.473729 6.572622 6.864271 6.133167 4.941296 46 H 6.477720 7.469000 7.353032 6.194193 4.961225 47 H 6.793321 7.954018 8.116584 7.151926 5.836857 48 H 7.861786 8.969328 8.975760 7.861805 6.575856 26 27 28 29 30 26 C 0.000000 27 C 1.399608 0.000000 28 C 2.414749 1.389036 0.000000 29 C 2.837572 2.436870 1.388660 0.000000 30 C 2.453034 2.794173 2.386300 1.394593 0.000000 31 C 1.399349 2.384203 2.725372 2.400460 1.388090 32 H 5.657768 5.657302 6.476915 7.231786 7.232717 33 H 3.228682 3.779693 4.196092 4.175417 3.671769 34 H 3.211484 3.628970 5.016498 5.903001 5.658611 35 H 2.778938 4.058684 5.017039 5.077745 4.123414 36 H 7.340509 8.356753 9.643935 10.074804 9.256933 37 H 8.393931 9.205029 10.576350 11.226309 10.580832 38 H 10.110571 10.694544 12.082758 12.915824 12.447220 39 H 8.185524 8.227019 9.515256 10.651119 10.627659 40 H 5.932223 6.166554 7.509057 8.520895 8.359800 41 H 2.152424 1.081690 2.147776 3.409315 3.875709 42 H 3.921136 3.412700 2.151271 1.083775 2.167817 43 H 3.419197 3.877640 3.384405 2.167805 1.084037 44 H 2.760721 4.017475 4.958972 5.018002 4.077626 45 H 3.476343 4.509578 5.736606 6.162650 5.454167 46 H 3.341167 3.672512 4.750132 5.455313 5.237458 47 H 4.027730 4.748585 5.659470 5.981492 5.425894 48 H 2.689003 3.217692 3.951169 4.257362 3.865686 31 32 33 34 35 31 C 0.000000 32 H 6.493397 0.000000 33 H 3.157547 4.169049 0.000000 34 H 4.453907 5.069956 5.031166 0.000000 35 H 2.851558 7.155376 4.806465 3.493535 0.000000 36 H 7.896698 8.833059 8.585291 5.261164 5.223042 37 H 9.201007 8.507498 9.342661 5.681852 6.842020 38 H 11.096809 9.265901 10.979150 7.068007 8.967204 39 H 9.481511 7.495932 9.579536 5.038449 8.102759 40 H 7.165229 6.555714 7.655483 2.774694 5.648456 41 H 3.373682 5.332039 4.342731 3.193134 4.540423 42 H 3.394571 8.011966 4.940312 6.956516 6.084172 43 H 2.138660 8.014280 4.153466 6.578574 4.594049 44 H 2.827749 5.171665 2.679669 3.656871 2.565299 45 H 4.122482 4.620079 3.790923 2.568036 3.034490 46 H 4.262980 7.489421 6.334810 2.681480 3.067230 47 H 4.448260 8.652680 6.892796 3.904766 2.516862 48 H 3.083180 7.943609 5.815316 3.773751 2.477993 36 37 38 39 40 36 H 0.000000 37 H 2.312832 0.000000 38 H 4.718101 2.457616 0.000000 39 H 6.314392 4.963469 4.310355 0.000000 40 H 4.775190 4.305208 4.962749 2.472230 0.000000 41 H 8.260538 8.874368 10.161295 7.386480 5.483717 42 H 11.136227 12.308707 13.987357 11.627523 9.539571 43 H 9.765625 11.225125 13.195386 11.588931 9.278002 44 H 6.058080 7.151704 9.103796 8.327427 6.131811 45 H 4.874037 5.584442 7.394288 6.695384 4.620503 46 H 5.834020 6.910165 8.492075 6.420705 4.087096 47 H 5.379701 6.974994 8.879855 7.572662 5.186936 48 H 6.718928 8.138203 9.956142 8.128454 5.743463 41 42 43 44 45 41 H 0.000000 42 H 4.293486 0.000000 43 H 4.959293 2.527297 0.000000 44 H 4.505376 6.018429 4.552604 0.000000 45 H 4.590549 7.221646 6.102759 1.771322 0.000000 46 H 3.518502 6.407880 6.069559 4.786953 4.436845 47 H 4.920424 6.893681 6.002952 4.920955 4.845067 48 H 3.583422 5.151876 4.557918 4.433481 4.761085 46 47 48 46 H 0.000000 47 H 1.774803 0.000000 48 H 1.774605 1.770254 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): 0.2269024 0.0712796 0.0648139 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 3103.1850678670 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.006527 0.002894 -0.003798 Rot= 1.000000 -0.000095 -0.000029 0.000138 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= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1445 990. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3650. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3692 3691. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44352863 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000117776 0.000191733 0.000122096 2 9 -0.000062149 0.000031829 -0.000016116 3 9 -0.000150160 0.000052794 0.000095103 4 8 -0.000153261 -0.000049825 0.000004542 5 7 -0.000087816 -0.000247021 -0.000044074 6 7 0.000026550 0.000105877 -0.000110725 7 7 -0.000130154 -0.000110558 0.000016646 8 7 0.000152578 0.000043465 0.000004402 9 7 0.000112835 0.000085362 -0.000002166 10 6 0.000219151 -0.000000756 0.000118199 11 6 0.000029107 0.000226716 -0.000043484 12 6 0.000023996 0.000205468 0.000075543 13 6 0.000192628 -0.000050207 0.000201282 14 6 -0.000106258 -0.000129977 -0.000010774 15 6 0.000021052 0.000004105 -0.000050921 16 6 -0.000120079 -0.000107084 -0.000101897 17 6 -0.000079086 -0.000210093 0.000077502 18 6 -0.000074216 0.000175189 -0.000017701 19 6 -0.000255835 -0.000158340 -0.000022906 20 6 -0.000046813 0.000035204 0.000050931 21 6 -0.000021359 -0.000032510 0.000125760 22 6 -0.000126131 0.000073367 0.000059020 23 6 0.000142824 0.000058471 -0.000054539 24 6 0.000003771 0.000032361 -0.000098321 25 6 0.000161635 -0.000073486 -0.000057529 26 6 0.000144507 0.000026049 0.000038688 27 6 -0.000064281 0.000003422 0.000040708 28 6 0.000231978 -0.000104540 -0.000163966 29 6 -0.000117765 0.000072407 0.000072713 30 6 -0.000012891 0.000024599 -0.000041304 31 6 0.000045851 -0.000070034 -0.000111204 32 1 -0.000012250 -0.000006983 -0.000001012 33 1 0.000014663 -0.000054858 0.000021107 34 1 -0.000088828 0.000120757 -0.000191141 35 1 0.000029387 -0.000098154 0.000015175 36 1 0.000008650 -0.000026228 -0.000024211 37 1 0.000039528 -0.000030165 0.000007265 38 1 -0.000024894 0.000016445 -0.000013503 39 1 -0.000001045 0.000002403 -0.000026685 40 1 0.000005419 -0.000016051 0.000033048 41 1 -0.000007281 -0.000002867 0.000015085 42 1 0.000007139 -0.000012351 0.000016102 43 1 0.000023582 -0.000015084 0.000013121 44 1 0.000013379 -0.000107076 0.000051495 45 1 -0.000044927 0.000041008 -0.000053112 46 1 -0.000039599 0.000038712 0.000008544 47 1 0.000056119 0.000056590 -0.000020092 48 1 0.000002973 -0.000010087 -0.000006694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255835 RMS 0.000091186 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 0.000273903 RMS 0.000057182 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= -1.42D-05 DEPred=-1.63D-05 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 7.1352D-01 1.2766D-01 Trust test= 8.71D-01 RLast= 4.26D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00229 0.00258 0.00475 0.00686 0.00875 Eigenvalues --- 0.00991 0.01107 0.01175 0.01498 0.01536 Eigenvalues --- 0.01635 0.01715 0.01737 0.01740 0.01894 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02116 Eigenvalues --- 0.02121 0.02129 0.02129 0.02155 0.02161 Eigenvalues --- 0.02161 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02298 0.02391 0.02414 Eigenvalues --- 0.02467 0.02839 0.02945 0.04338 0.04436 Eigenvalues --- 0.05050 0.05380 0.05482 0.05562 0.05761 Eigenvalues --- 0.05886 0.06845 0.07907 0.09661 0.12733 Eigenvalues --- 0.15729 0.15949 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16011 0.16044 0.16544 0.17876 Eigenvalues --- 0.18301 0.19048 0.20427 0.21970 0.22156 Eigenvalues --- 0.22350 0.22778 0.22834 0.23466 0.23695 Eigenvalues --- 0.23763 0.24012 0.24525 0.24862 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25126 0.25328 Eigenvalues --- 0.26618 0.26839 0.28232 0.28689 0.29013 Eigenvalues --- 0.29652 0.31499 0.32242 0.34289 0.34350 Eigenvalues --- 0.34505 0.34643 0.34855 0.34884 0.35210 Eigenvalues --- 0.35263 0.35358 0.35388 0.35438 0.35466 Eigenvalues --- 0.35555 0.35686 0.35809 0.35822 0.35949 Eigenvalues --- 0.36921 0.37804 0.40584 0.41134 0.41862 Eigenvalues --- 0.42405 0.42636 0.43205 0.44761 0.45346 Eigenvalues --- 0.45892 0.46079 0.46219 0.46396 0.46540 Eigenvalues --- 0.47206 0.47518 0.47940 0.49240 0.50544 Eigenvalues --- 0.51435 0.52638 0.52868 0.54040 0.58365 Eigenvalues --- 0.61781 0.63686 1.25314 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.10260909D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85987 0.14463 -0.00723 -0.01529 0.01802 Iteration 1 RMS(Cart)= 0.00347603 RMS(Int)= 0.00000545 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31225 0.00003 -0.00004 0.00011 0.00008 3.31233 R2 3.26295 0.00000 -0.00009 0.00032 0.00024 3.26319 R3 2.57731 0.00005 -0.00008 0.00038 0.00029 2.57760 R4 2.55732 -0.00018 0.00018 -0.00088 -0.00070 2.55662 R5 2.67253 -0.00027 0.00018 -0.00110 -0.00092 2.67161 R6 1.84944 -0.00021 -0.00006 0.00001 -0.00005 1.84939 R7 2.57357 0.00006 -0.00002 0.00010 0.00008 2.57365 R8 2.55230 0.00008 -0.00008 0.00043 0.00035 2.55265 R9 2.74878 -0.00001 0.00023 -0.00081 -0.00058 2.74820 R10 2.50397 0.00000 0.00001 -0.00001 -0.00001 2.50396 R11 2.57685 0.00003 0.00004 -0.00012 -0.00009 2.57676 R12 2.50566 -0.00002 0.00012 -0.00049 -0.00037 2.50529 R13 2.46797 0.00005 0.00003 -0.00003 0.00001 2.46798 R14 2.61984 0.00005 0.00004 -0.00007 -0.00003 2.61981 R15 2.20013 0.00004 0.00004 -0.00014 -0.00010 2.20003 R16 2.04399 -0.00001 -0.00003 0.00009 0.00005 2.04404 R17 2.04196 -0.00004 -0.00007 0.00016 0.00009 2.04205 R18 2.95337 0.00006 0.00006 -0.00004 0.00002 2.95339 R19 2.06075 -0.00009 -0.00009 0.00015 0.00006 2.06081 R20 2.06014 -0.00006 -0.00008 0.00018 0.00010 2.06023 R21 2.97830 0.00007 0.00000 0.00024 0.00023 2.97853 R22 2.89478 0.00005 0.00002 0.00002 0.00004 2.89482 R23 2.91607 -0.00002 -0.00002 0.00001 -0.00001 2.91606 R24 2.85520 0.00004 0.00000 0.00011 0.00010 2.85530 R25 2.06472 -0.00008 -0.00007 0.00011 0.00004 2.06476 R26 2.06411 -0.00005 -0.00004 0.00004 0.00000 2.06411 R27 2.06570 -0.00008 -0.00008 0.00015 0.00007 2.06576 R28 2.06418 0.00000 -0.00006 0.00024 0.00018 2.06436 R29 2.59498 -0.00002 0.00000 -0.00003 -0.00003 2.59496 R30 2.04061 -0.00002 -0.00003 0.00009 0.00005 2.04066 R31 2.78479 0.00000 0.00000 0.00000 0.00000 2.78479 R32 2.70614 -0.00008 -0.00007 0.00012 0.00005 2.70619 R33 2.65837 0.00007 0.00005 -0.00008 -0.00003 2.65833 R34 2.65687 0.00013 0.00006 -0.00001 0.00005 2.65691 R35 2.62274 -0.00012 -0.00001 -0.00014 -0.00015 2.62259 R36 2.04942 -0.00004 -0.00006 0.00016 0.00009 2.04951 R37 2.65730 0.00012 0.00004 0.00003 0.00007 2.65737 R38 2.04901 -0.00001 -0.00005 0.00015 0.00011 2.04911 R39 2.65538 0.00006 0.00004 -0.00006 -0.00002 2.65536 R40 2.62493 -0.00012 -0.00001 -0.00012 -0.00013 2.62480 R41 2.04922 0.00001 -0.00004 0.00016 0.00012 2.04934 R42 2.04730 -0.00003 -0.00004 0.00007 0.00004 2.04733 R43 2.64488 -0.00004 0.00000 -0.00008 -0.00008 2.64479 R44 2.64439 0.00007 0.00002 0.00006 0.00008 2.64447 R45 2.62490 0.00004 -0.00004 0.00019 0.00015 2.62505 R46 2.04410 0.00000 -0.00001 0.00005 0.00004 2.04414 R47 2.62419 0.00005 -0.00002 0.00012 0.00011 2.62429 R48 2.63540 -0.00008 -0.00002 -0.00003 -0.00005 2.63535 R49 2.04804 -0.00002 -0.00003 0.00008 0.00005 2.04808 R50 2.62311 -0.00003 0.00002 -0.00011 -0.00009 2.62302 R51 2.04853 -0.00003 -0.00004 0.00010 0.00006 2.04859 A1 1.55902 0.00008 0.00000 0.00020 0.00020 1.55922 A2 1.86159 -0.00023 -0.00007 -0.00075 -0.00081 1.86078 A3 1.90966 -0.00008 0.00009 -0.00048 -0.00039 1.90926 A4 2.11234 0.00006 -0.00005 0.00038 0.00033 2.11267 A5 2.26098 0.00002 -0.00004 0.00013 0.00009 2.26107 A6 1.78710 0.00013 -0.00011 0.00063 0.00052 1.78762 A7 1.78617 0.00012 -0.00013 0.00068 0.00055 1.78672 A8 1.96515 -0.00004 -0.00005 0.00011 0.00005 1.96520 A9 2.01122 -0.00014 0.00013 -0.00073 -0.00060 2.01062 A10 2.12170 0.00006 -0.00008 0.00039 0.00030 2.12200 A11 2.15024 0.00008 -0.00005 0.00034 0.00029 2.15053 A12 1.93063 -0.00002 0.00002 -0.00010 -0.00008 1.93055 A13 2.14624 -0.00002 -0.00002 -0.00001 -0.00002 2.14621 A14 2.20625 0.00005 -0.00001 0.00013 0.00012 2.20637 A15 1.97748 -0.00010 0.00009 -0.00041 -0.00033 1.97715 A16 1.89272 0.00007 0.00007 0.00020 0.00027 1.89299 A17 1.85714 0.00004 -0.00011 0.00047 0.00036 1.85751 A18 1.92597 0.00001 0.00015 -0.00046 -0.00031 1.92566 A19 1.91175 0.00002 -0.00017 0.00041 0.00025 1.91200 A20 1.89610 -0.00004 -0.00004 -0.00018 -0.00022 1.89588 A21 1.91585 0.00004 -0.00021 0.00077 0.00056 1.91641 A22 1.92418 -0.00010 0.00000 -0.00073 -0.00072 1.92346 A23 1.87051 -0.00003 0.00004 -0.00077 -0.00074 1.86977 A24 1.90580 0.00007 -0.00002 0.00075 0.00073 1.90652 A25 1.91842 -0.00001 0.00019 -0.00010 0.00010 1.91852 A26 1.92892 0.00003 0.00000 0.00006 0.00006 1.92898 A27 1.95082 -0.00010 0.00006 -0.00072 -0.00066 1.95016 A28 1.93504 -0.00008 -0.00010 -0.00002 -0.00012 1.93492 A29 1.88025 0.00009 0.00004 0.00028 0.00032 1.88056 A30 1.90966 0.00015 0.00007 0.00021 0.00028 1.90994 A31 1.89782 -0.00003 -0.00001 -0.00009 -0.00010 1.89772 A32 1.88866 -0.00002 -0.00007 0.00039 0.00031 1.88897 A33 1.92665 -0.00003 0.00008 -0.00042 -0.00034 1.92631 A34 1.92384 -0.00001 -0.00007 0.00026 0.00018 1.92402 A35 1.93221 0.00002 -0.00001 0.00015 0.00014 1.93235 A36 1.89554 0.00001 -0.00001 0.00008 0.00007 1.89561 A37 1.89626 0.00000 0.00006 -0.00021 -0.00015 1.89611 A38 1.88838 -0.00001 -0.00004 0.00015 0.00011 1.88849 A39 1.98028 -0.00005 0.00003 -0.00021 -0.00018 1.98009 A40 2.13976 0.00012 -0.00001 0.00055 0.00053 2.14029 A41 2.16272 -0.00006 -0.00001 -0.00025 -0.00026 2.16246 A42 1.93165 -0.00009 0.00003 -0.00037 -0.00034 1.93131 A43 2.10352 0.00005 -0.00007 0.00045 0.00037 2.10390 A44 2.24774 0.00004 0.00005 -0.00003 0.00002 2.24776 A45 1.98861 0.00010 -0.00001 0.00026 0.00025 1.98886 A46 2.08818 -0.00005 0.00004 -0.00030 -0.00025 2.08792 A47 2.20633 -0.00004 -0.00004 0.00002 -0.00002 2.20632 A48 2.11522 0.00000 -0.00006 0.00021 0.00015 2.11538 A49 2.09653 -0.00005 0.00003 -0.00023 -0.00021 2.09632 A50 2.07143 0.00005 0.00004 0.00002 0.00006 2.07149 A51 2.11047 -0.00003 -0.00002 -0.00001 -0.00003 2.11045 A52 2.09781 0.00004 0.00005 -0.00003 0.00002 2.09783 A53 2.07477 -0.00001 -0.00003 0.00004 0.00001 2.07477 A54 2.09192 -0.00003 -0.00006 0.00013 0.00007 2.09199 A55 2.09844 -0.00002 -0.00005 0.00010 0.00005 2.09849 A56 2.09280 0.00005 0.00012 -0.00024 -0.00012 2.09267 A57 2.09569 -0.00006 -0.00005 0.00002 -0.00003 2.09565 A58 2.09717 -0.00002 -0.00008 0.00025 0.00017 2.09734 A59 2.09032 0.00007 0.00013 -0.00026 -0.00014 2.09018 A60 2.09211 -0.00004 -0.00010 0.00025 0.00015 2.09226 A61 2.09265 0.00005 0.00012 -0.00027 -0.00015 2.09250 A62 2.09842 0.00000 -0.00002 0.00002 0.00000 2.09842 A63 2.11009 -0.00002 0.00002 -0.00014 -0.00012 2.10997 A64 2.08346 0.00003 0.00005 -0.00009 -0.00004 2.08342 A65 2.08961 -0.00001 -0.00008 0.00023 0.00016 2.08976 A66 2.10483 -0.00008 -0.00004 -0.00016 -0.00020 2.10463 A67 2.13939 0.00011 0.00008 0.00011 0.00019 2.13958 A68 2.03889 -0.00003 -0.00004 0.00006 0.00002 2.03892 A69 2.09398 0.00002 -0.00001 0.00010 0.00009 2.09407 A70 2.09060 -0.00003 0.00005 -0.00029 -0.00024 2.09035 A71 2.09861 0.00001 -0.00004 0.00019 0.00015 2.09876 A72 2.06789 0.00003 -0.00008 0.00034 0.00027 2.06816 A73 2.07488 0.00002 0.00002 -0.00001 0.00000 2.07488 A74 2.14041 -0.00004 0.00006 -0.00033 -0.00027 2.14014 A75 2.06030 0.00004 -0.00004 0.00026 0.00022 2.06052 A76 2.10210 -0.00003 0.00009 -0.00044 -0.00035 2.10175 A77 2.12078 -0.00001 -0.00005 0.00018 0.00013 2.12092 A78 2.08094 -0.00001 0.00000 -0.00007 -0.00007 2.08087 A79 2.12039 0.00001 -0.00006 0.00023 0.00017 2.12057 A80 2.08185 0.00001 0.00005 -0.00016 -0.00010 2.08175 A81 2.08066 0.00005 0.00000 0.00018 0.00018 2.08084 A82 2.05068 -0.00008 -0.00002 -0.00016 -0.00018 2.05050 A83 2.15185 0.00003 0.00002 -0.00002 0.00000 2.15185 A84 3.13995 0.00012 0.00002 0.00506 0.00509 3.14504 A85 3.14544 -0.00023 -0.00081 -0.00776 -0.00857 3.13687 D1 0.00354 -0.00012 -0.00076 -0.00347 -0.00423 -0.00068 D2 3.11478 -0.00006 -0.00049 -0.00044 -0.00093 3.11385 D3 0.00359 0.00013 0.00073 0.00361 0.00433 0.00793 D4 -3.11521 0.00005 0.00024 0.00177 0.00201 -3.11320 D5 1.27177 0.00004 0.00129 -0.00323 -0.00195 1.26982 D6 -0.82836 -0.00001 0.00144 -0.00419 -0.00274 -0.83110 D7 -2.92857 0.00003 0.00142 -0.00338 -0.00195 -2.93052 D8 0.00080 -0.00001 0.00006 -0.00051 -0.00045 0.00035 D9 3.12229 0.00001 -0.00005 0.00084 0.00078 3.12308 D10 -0.00158 0.00001 0.00000 0.00041 0.00041 -0.00117 D11 -3.13145 -0.00001 0.00030 -0.00121 -0.00090 -3.13236 D12 -3.12084 -0.00001 0.00012 -0.00108 -0.00096 -3.12180 D13 0.03248 -0.00002 0.00042 -0.00270 -0.00228 0.03020 D14 -1.54491 0.00001 0.00043 0.00024 0.00067 -1.54424 D15 2.59373 0.00002 0.00013 0.00096 0.00109 2.59482 D16 0.55683 0.00001 0.00020 0.00082 0.00102 0.55786 D17 1.57210 0.00003 0.00030 0.00187 0.00217 1.57427 D18 -0.57245 0.00003 0.00000 0.00259 0.00259 -0.56986 D19 -2.60934 0.00002 0.00007 0.00246 0.00253 -2.60682 D20 0.00021 0.00000 -0.00010 0.00046 0.00036 0.00057 D21 3.13416 0.00000 0.00002 0.00000 0.00002 3.13418 D22 -0.00112 0.00000 0.00010 -0.00023 -0.00013 -0.00125 D23 -3.13493 0.00001 -0.00002 0.00024 0.00022 -3.13471 D24 0.00157 -0.00001 -0.00005 -0.00012 -0.00017 0.00140 D25 3.13095 0.00001 -0.00037 0.00157 0.00120 3.13214 D26 -0.00969 0.00008 0.00057 0.00234 0.00291 -0.00678 D27 -3.12047 0.00002 0.00030 -0.00076 -0.00046 -3.12092 D28 0.01270 0.00002 0.00001 0.00054 0.00055 0.01325 D29 -3.14026 -0.00001 -0.00014 -0.00092 -0.00106 -3.14132 D30 0.93613 0.00001 -0.00077 0.00373 0.00296 0.93909 D31 3.04738 -0.00005 -0.00090 0.00378 0.00287 3.05025 D32 -1.11710 0.00003 -0.00080 0.00427 0.00347 -1.11364 D33 3.06218 0.00004 -0.00050 0.00336 0.00285 3.06503 D34 -1.10976 -0.00001 -0.00064 0.00341 0.00277 -1.10699 D35 1.00895 0.00006 -0.00054 0.00390 0.00336 1.01231 D36 -1.13433 0.00001 -0.00057 0.00311 0.00254 -1.13179 D37 0.97691 -0.00005 -0.00071 0.00316 0.00245 0.97937 D38 3.09562 0.00002 -0.00061 0.00365 0.00305 3.09867 D39 -1.06347 0.00000 -0.00078 0.00286 0.00208 -1.06139 D40 1.07228 0.00006 -0.00071 0.00260 0.00189 1.07417 D41 3.13583 0.00004 -0.00083 0.00323 0.00239 3.13822 D42 3.11355 -0.00003 -0.00052 0.00190 0.00138 3.11493 D43 -1.03389 0.00004 -0.00045 0.00164 0.00119 -1.03270 D44 1.02966 0.00002 -0.00057 0.00226 0.00169 1.03136 D45 1.00123 -0.00008 -0.00074 0.00149 0.00076 1.00198 D46 3.13698 -0.00002 -0.00067 0.00124 0.00057 3.13754 D47 -1.08266 -0.00004 -0.00079 0.00186 0.00107 -1.08159 D48 -0.00706 -0.00006 -0.00133 -0.00128 -0.00262 -0.00967 D49 -3.13542 -0.00008 -0.00170 -0.00165 -0.00335 -3.13878 D50 2.07414 -0.00003 -0.00145 -0.00087 -0.00233 2.07181 D51 -1.05423 -0.00006 -0.00182 -0.00124 -0.00306 -1.05729 D52 -2.10424 0.00007 -0.00136 0.00003 -0.00132 -2.10557 D53 1.05057 0.00004 -0.00172 -0.00033 -0.00206 1.04852 D54 1.00902 -0.00003 0.00015 0.00087 0.00103 1.01005 D55 3.10310 -0.00003 0.00014 0.00087 0.00101 3.10411 D56 -1.09136 -0.00003 0.00003 0.00131 0.00135 -1.09002 D57 -1.14119 0.00004 0.00018 0.00125 0.00143 -1.13975 D58 0.95290 0.00004 0.00017 0.00124 0.00141 0.95431 D59 3.04161 0.00004 0.00006 0.00169 0.00175 3.04337 D60 3.08250 0.00000 0.00023 0.00072 0.00095 3.08345 D61 -1.10660 0.00000 0.00022 0.00071 0.00094 -1.10567 D62 0.98212 0.00000 0.00011 0.00116 0.00128 0.98339 D63 2.36498 0.00001 0.00081 -0.00557 -0.00476 2.36023 D64 -0.81017 0.00008 0.00111 -0.00221 -0.00110 -0.81127 D65 -1.75868 -0.00007 0.00088 -0.00635 -0.00548 -1.76416 D66 1.34935 0.00000 0.00118 -0.00300 -0.00182 1.34753 D67 0.30654 -0.00004 0.00087 -0.00613 -0.00526 0.30128 D68 -2.86861 0.00003 0.00116 -0.00277 -0.00161 -2.87022 D69 -0.00976 -0.00011 -0.00058 -0.00315 -0.00372 -0.01348 D70 -3.13907 -0.00007 -0.00043 -0.00157 -0.00199 -3.14106 D71 3.10665 -0.00002 -0.00004 -0.00111 -0.00115 3.10549 D72 -0.02267 0.00001 0.00011 0.00047 0.00058 -0.02209 D73 2.87789 0.00003 -0.00002 0.00194 0.00193 2.87981 D74 -0.26540 0.00003 0.00001 0.00168 0.00169 -0.26372 D75 -0.27662 -0.00001 -0.00018 0.00028 0.00011 -0.27651 D76 2.86328 -0.00001 -0.00015 0.00002 -0.00013 2.86314 D77 3.13040 0.00000 0.00008 -0.00032 -0.00024 3.13016 D78 -0.02902 0.00000 0.00014 -0.00048 -0.00034 -0.02936 D79 -0.00952 0.00000 0.00005 -0.00006 0.00000 -0.00952 D80 3.11425 0.00001 0.00012 -0.00022 -0.00011 3.11414 D81 -3.13346 0.00000 -0.00008 0.00034 0.00026 -3.13320 D82 -0.00045 0.00000 -0.00016 0.00060 0.00043 -0.00002 D83 0.00648 0.00000 -0.00005 0.00008 0.00003 0.00651 D84 3.13949 0.00000 -0.00014 0.00034 0.00020 3.13969 D85 0.00618 -0.00001 -0.00001 -0.00018 -0.00019 0.00599 D86 3.13856 0.00000 0.00001 0.00003 0.00004 3.13860 D87 -3.11782 -0.00001 -0.00008 -0.00002 -0.00009 -3.11791 D88 0.01457 0.00000 -0.00005 0.00019 0.00014 0.01471 D89 3.13846 0.00002 -0.00004 0.00074 0.00070 3.13917 D90 0.00033 0.00001 -0.00003 0.00039 0.00036 0.00069 D91 0.00605 0.00001 -0.00006 0.00053 0.00047 0.00652 D92 -3.13209 0.00000 -0.00005 0.00018 0.00013 -3.13196 D93 -3.14146 -0.00002 0.00004 -0.00071 -0.00067 3.14106 D94 0.00350 -0.00001 0.00008 -0.00060 -0.00052 0.00299 D95 -0.00332 -0.00001 0.00003 -0.00037 -0.00034 -0.00366 D96 -3.14155 0.00000 0.00008 -0.00026 -0.00018 3.14146 D97 -0.00015 0.00000 0.00001 0.00013 0.00014 -0.00001 D98 -3.13313 0.00001 0.00010 -0.00012 -0.00003 -3.13316 D99 3.13807 0.00000 -0.00004 0.00002 -0.00001 3.13805 D100 0.00509 0.00000 0.00005 -0.00023 -0.00018 0.00490 D101 -3.12949 -0.00001 -0.00008 -0.00034 -0.00042 -3.12991 D102 0.01256 -0.00001 0.00000 -0.00090 -0.00090 0.01167 D103 -0.00038 0.00002 0.00026 0.00001 0.00027 -0.00011 D104 -3.14152 0.00001 0.00035 -0.00055 -0.00020 3.14147 D105 -0.00984 0.00001 0.00008 0.00015 0.00023 -0.00962 D106 3.13021 0.00000 0.00012 0.00013 0.00025 3.13046 D107 -3.13868 -0.00002 -0.00028 -0.00020 -0.00048 -3.13916 D108 0.00138 -0.00002 -0.00024 -0.00022 -0.00046 0.00092 D109 3.14099 -0.00001 -0.00011 0.00008 -0.00003 3.14096 D110 -0.00084 0.00000 -0.00013 0.00029 0.00016 -0.00068 D111 -0.00106 0.00000 -0.00020 0.00064 0.00044 -0.00062 D112 3.14029 0.00000 -0.00022 0.00085 0.00063 3.14093 D113 -3.14074 -0.00001 -0.00006 -0.00016 -0.00022 -3.14097 D114 0.00049 0.00000 0.00003 0.00001 0.00004 0.00053 D115 0.00109 -0.00001 -0.00004 -0.00037 -0.00042 0.00067 D116 -3.14086 0.00000 0.00005 -0.00021 -0.00016 -3.14101 D117 -0.00011 0.00001 0.00008 0.00016 0.00023 0.00012 D118 -3.14109 0.00001 0.00009 0.00025 0.00034 -3.14075 D119 -3.14135 0.00000 -0.00002 -0.00001 -0.00003 -3.14138 D120 0.00086 0.00000 -0.00001 0.00008 0.00007 0.00094 D121 3.13894 0.00001 0.00011 0.00012 0.00023 3.13917 D122 -0.00114 0.00001 0.00007 0.00014 0.00021 -0.00093 D123 -0.00326 0.00000 0.00010 0.00003 0.00013 -0.00313 D124 3.13985 0.00001 0.00006 0.00005 0.00010 3.13995 Item Value Threshold Converged? Maximum Force 0.000274 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.019466 0.000006 NO RMS Displacement 0.003478 0.000004 NO Predicted change in Energy=-4.104594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979098 7.976142 6.706500 2 9 0 -1.994929 10.822092 2.784795 3 9 0 2.387436 9.344098 -0.083563 4 8 0 1.103676 8.428334 4.468014 5 7 0 1.120695 11.244097 5.078946 6 7 0 2.158878 10.971345 5.917157 7 7 0 2.669967 12.718816 4.561155 8 7 0 -0.490748 7.370065 6.504566 9 7 0 3.763065 4.171268 12.006325 10 6 0 3.056119 11.880508 5.564862 11 6 0 1.448467 12.285070 4.282951 12 6 0 -0.096912 10.449471 5.109816 13 6 0 -0.043236 9.200224 4.172235 14 6 0 -1.347140 8.339225 4.379202 15 6 0 -1.371665 7.107009 3.450630 16 6 0 -1.471917 7.888490 5.815961 17 6 0 -2.192245 7.264390 8.068897 18 6 0 -0.870868 7.015874 7.789869 19 6 0 2.975304 4.652100 11.296673 20 6 0 0.118029 6.415503 8.702707 21 6 0 -0.124515 6.330024 10.085732 22 6 0 0.805087 5.751259 10.938317 23 6 0 2.011605 5.247536 10.420594 24 6 0 2.269082 5.334178 9.041951 25 6 0 1.329844 5.912323 8.197644 26 6 0 0.078485 9.648079 2.712359 27 6 0 1.192927 9.286149 1.946977 28 6 0 1.297083 9.710825 0.628476 29 6 0 0.328188 10.494533 0.015636 30 6 0 -0.788201 10.863236 0.765667 31 6 0 -0.889827 10.438570 2.083239 32 1 0 4.018925 11.945291 6.053530 33 1 0 0.777933 12.690106 3.538611 34 1 0 0.930760 7.986961 5.324201 35 1 0 -2.205564 8.972958 4.144003 36 1 0 -2.743266 7.056213 8.973970 37 1 0 -1.039837 6.733344 10.504989 38 1 0 0.607900 5.693699 12.003025 39 1 0 3.198889 4.946518 8.640397 40 1 0 1.527342 5.970837 7.134004 41 1 0 1.970652 8.675782 2.385949 42 1 0 0.445592 10.805444 -1.015950 43 1 0 -1.578374 11.473196 0.342845 44 1 0 -0.935318 11.091625 4.837830 45 1 0 -0.227360 10.125216 6.142502 46 1 0 -0.491422 6.483626 3.622799 47 1 0 -2.266038 6.507917 3.640826 48 1 0 -1.382814 7.413444 2.402137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944471 0.000000 3 F 8.762189 5.442156 0.000000 4 O 4.678070 4.262001 4.817003 0.000000 5 N 5.489696 3.892085 5.645010 2.881328 0.000000 6 N 5.999425 5.204620 6.221640 3.111329 1.361916 7 N 7.681627 5.339875 5.748213 4.568389 2.200715 8 N 2.569046 5.292991 7.455481 2.794578 4.431395 9 N 9.382003 12.744590 13.221797 9.056550 10.246737 10 C 7.278135 5.861919 6.227779 4.114926 2.094516 11 C 6.636549 4.030105 5.347656 3.876537 1.350802 12 C 4.119922 3.024407 5.862169 2.436866 1.454286 13 C 4.066960 2.892153 4.903131 1.413756 2.520769 14 C 2.865560 3.020992 5.905345 2.454042 3.875323 15 C 3.733621 3.825394 5.623694 2.984674 5.096937 16 C 1.752809 4.250592 7.198457 2.956699 4.304059 17 C 1.726805 6.373219 9.579211 5.018388 5.979419 18 C 2.557429 6.387611 8.833352 4.114436 5.403083 19 C 8.220332 11.628590 12.323564 8.024558 9.249549 20 C 4.001579 7.674914 9.535483 4.791202 6.119829 21 C 4.719911 8.773870 10.899959 6.121283 7.125066 22 C 6.097413 10.001668 11.700178 7.008617 8.037606 23 C 6.793151 10.268077 11.280974 6.809920 8.079955 24 C 6.322793 9.351523 9.968374 5.643835 7.207729 25 C 5.004982 8.028629 9.026293 4.504620 6.180440 26 C 5.300694 2.383820 3.638797 2.370890 3.038784 27 C 6.463356 3.636410 2.356546 2.664477 3.694321 28 C 7.631332 4.089251 1.352907 4.052683 4.710490 29 C 7.877062 3.629381 2.360899 4.969329 5.179481 30 C 6.959083 2.352607 3.621277 4.818227 4.732157 31 C 5.639429 1.364009 4.078400 3.701655 3.696665 32 H 8.071731 6.936327 6.862352 4.835445 3.137073 33 H 6.809718 3.427313 5.187140 4.374083 2.140341 34 H 4.147030 4.800647 5.762608 0.978656 3.271875 35 H 2.856290 2.304585 6.253456 3.369371 4.134754 36 H 2.458313 7.283388 10.658209 6.081555 6.902157 37 H 4.442274 8.788143 11.431521 6.626666 7.379481 38 H 6.791854 10.865123 12.750599 8.031215 8.888912 39 H 7.147455 9.787042 9.803298 5.824238 7.527439 40 H 4.950961 7.406530 8.013234 3.650519 5.674143 41 H 6.607321 4.526760 2.592074 2.268893 3.817185 42 H 8.908967 4.516867 2.603005 6.013118 6.147840 43 H 7.395101 2.561362 4.521342 5.786328 5.456016 44 H 4.168357 2.326021 6.189884 3.374519 2.075710 45 H 3.536761 3.857996 6.797882 2.730380 2.049463 46 H 4.233835 4.667448 5.496112 2.653416 5.232722 47 H 3.473111 4.406631 6.600744 3.965754 5.997462 48 H 4.625181 3.484250 4.911305 3.388286 5.301582 6 7 8 9 10 6 N 0.000000 7 N 2.270156 0.000000 8 N 4.509410 6.509693 0.000000 9 N 9.267817 11.387976 7.654840 0.000000 10 C 1.325040 1.363563 5.814413 10.070978 0.000000 11 C 2.213862 1.325743 5.731788 11.438604 2.095593 12 C 2.452088 3.620300 3.403406 10.093418 3.492354 13 C 3.321283 4.460182 2.998252 10.057400 4.327740 14 C 4.646021 5.945677 2.487941 10.082612 5.773661 15 C 5.786326 7.004315 3.189316 10.401151 6.845548 16 C 4.764126 6.485506 1.305999 8.918710 6.041718 17 C 6.107681 8.105315 2.313740 7.780518 7.424558 18 C 5.322796 7.448870 1.386343 6.880670 6.636003 19 C 8.338981 10.513437 6.508851 1.164204 9.225512 20 C 5.716647 7.962198 2.472574 5.407104 6.953037 21 C 6.643249 8.896445 3.747073 4.843778 7.833426 22 C 7.368452 9.627711 4.894677 3.519467 8.456290 23 C 7.284546 9.517693 5.109028 2.596249 8.286462 24 C 6.446249 8.647030 4.266125 3.517365 7.454127 25 C 5.610848 7.832517 2.882027 4.843335 6.747651 26 C 4.043488 4.423037 4.460292 11.399535 4.689010 27 C 4.419872 4.560568 5.222811 11.574027 4.826104 28 C 5.504702 5.137975 6.572970 12.892758 5.671829 29 C 6.197316 5.576120 7.248391 13.984230 6.336912 30 C 5.935891 5.459655 6.725004 13.850951 6.232649 31 C 4.927208 4.900176 5.396584 12.625217 5.456315 32 H 2.104031 2.155275 6.439975 9.794727 1.081660 33 H 3.243244 2.150863 6.221678 12.376744 3.154564 34 H 3.281221 5.098778 1.947949 8.199527 4.442384 35 H 5.117223 6.162489 3.328982 10.977106 6.177215 36 H 6.978780 8.991168 3.357126 7.736306 8.278206 37 H 7.017167 9.215079 4.087823 5.646779 8.226482 38 H 8.203467 10.439628 5.852374 3.503266 9.258527 39 H 6.692996 8.793668 4.903955 3.499825 7.586799 40 H 5.185039 7.311660 2.535097 5.654770 6.302664 41 H 4.215977 4.643995 4.972564 10.772884 4.642628 42 H 7.143587 6.301821 8.320861 14.986580 7.160846 43 H 6.729922 6.115072 7.482341 14.760958 6.993847 44 H 3.279247 3.965146 4.101909 11.016055 4.133096 45 H 2.541819 4.197848 2.791294 9.260530 3.767751 46 H 5.694540 7.053545 3.015023 9.681486 6.744108 47 H 6.684590 7.986640 3.477925 10.573154 7.803332 48 H 6.128426 7.016650 4.198523 11.368034 7.047100 11 12 13 14 15 11 C 0.000000 12 C 2.537977 0.000000 13 C 3.428368 1.562868 0.000000 14 C 4.836773 2.559298 1.576172 0.000000 15 C 5.954680 3.943342 2.582050 1.543115 0.000000 16 C 5.496242 2.991305 2.542362 1.510962 2.493101 17 C 7.266044 4.826108 4.852800 3.934885 4.693241 18 C 6.741084 4.423944 4.306232 3.689274 4.368992 19 C 10.477871 9.018050 8.975224 8.951527 9.299630 20 C 7.467003 5.406289 5.320325 4.953799 5.502879 21 C 8.462216 6.459902 6.573742 6.172210 6.795856 22 C 9.348718 7.540439 7.641654 7.372356 7.914655 23 C 9.354927 7.727245 7.673858 7.572194 7.967719 24 C 8.463828 6.872105 6.633796 6.621827 6.903682 25 C 7.480026 5.670628 5.375830 5.257052 5.591025 26 C 3.361150 2.533929 1.531871 2.554187 3.017452 27 C 3.809934 3.608400 2.547009 3.642021 3.686021 28 C 4.472677 4.750919 3.823009 4.789692 4.676177 29 C 4.761410 5.112085 4.369269 5.147114 5.115076 30 C 4.404041 4.418225 3.863326 4.443048 4.653890 31 C 3.703500 3.128739 2.571794 3.144492 3.633349 32 H 3.139690 4.479752 5.251268 6.678453 7.696916 33 H 1.080607 2.873062 3.640752 4.914539 5.983267 34 H 4.452635 2.676943 1.935898 2.491173 3.096085 35 H 4.933694 2.749418 2.174421 1.092624 2.158221 36 H 8.180295 5.783517 5.911311 4.970632 5.691322 37 H 8.702131 6.618655 6.868950 6.340233 7.072037 38 H 10.185886 8.404193 8.604706 8.303232 8.891545 39 H 8.712385 7.321871 6.969208 7.094690 7.245092 40 H 6.928511 5.176263 4.654860 4.632584 4.823107 41 H 4.110748 3.852304 2.742555 3.885109 3.842613 42 H 5.592263 6.160036 5.452793 6.197079 6.077103 43 H 5.034415 5.095759 4.710338 5.115410 5.363268 44 H 2.722983 1.090534 2.194590 2.820575 4.241684 45 H 3.306251 1.090228 2.184368 2.748254 4.202997 46 H 6.152701 4.253797 2.807607 2.178910 1.092280 47 H 6.898215 4.732746 3.531538 2.177903 1.093156 48 H 5.940232 4.266443 2.849614 2.183376 1.092412 16 17 18 19 20 16 C 0.000000 17 C 2.446241 0.000000 18 C 2.240320 1.373192 0.000000 19 C 7.764677 6.629190 5.716480 0.000000 20 C 3.609837 2.541592 1.473647 4.242909 0.000000 21 C 4.740807 3.035814 2.509665 3.727021 1.406730 22 C 5.999253 4.416688 3.784283 2.458946 2.431300 23 C 6.349189 5.222119 4.284434 1.432054 2.810856 24 C 5.561168 4.957418 3.775592 2.459218 2.431333 25 C 4.174627 3.774887 2.495443 3.728228 1.405979 26 C 3.890018 6.287344 5.797489 10.346102 6.807010 27 C 4.901415 7.281813 6.599453 10.586222 7.418619 28 C 6.156156 8.574399 7.952881 11.925500 8.800144 29 C 6.608752 9.035565 8.601018 12.977021 9.599368 30 C 5.901020 8.261973 8.009272 12.792352 9.143314 31 C 4.557955 6.899262 6.654385 11.545989 7.811415 32 H 6.831062 8.034374 7.157101 9.042696 7.267303 33 H 5.770933 7.667063 7.279331 11.385321 8.153160 34 H 2.454461 4.220026 3.204433 7.139460 3.813701 35 H 2.123618 4.280675 4.347865 9.832187 5.720266 36 H 3.504573 1.079869 2.215761 6.623953 2.944673 37 H 4.848509 2.746743 2.735005 4.591264 2.165617 38 H 6.886400 5.077917 4.656778 2.681132 3.413660 39 H 6.200731 5.896055 4.644195 2.681879 3.413723 40 H 3.796074 4.047546 2.696974 4.600379 2.155162 41 H 4.923016 7.184542 6.327075 9.828548 6.960066 42 H 7.672058 10.101074 9.676588 13.995135 10.669170 43 H 6.543428 8.819454 8.707839 13.683921 9.916922 44 H 3.391866 5.164048 5.032935 9.923564 6.157348 45 H 2.580406 3.969395 3.577140 8.171753 4.520610 46 H 2.782979 4.823918 4.218026 8.617484 5.116791 47 H 2.695890 4.492829 4.406708 9.461909 5.595977 48 H 3.447869 5.726218 5.426583 10.282558 6.553290 21 22 23 24 25 21 C 0.000000 22 C 1.387815 0.000000 23 C 2.418040 1.406221 0.000000 24 C 2.794726 2.431758 1.405154 0.000000 25 C 2.419609 2.795103 2.418315 1.388983 0.000000 26 C 8.088097 9.131240 9.083975 7.966944 6.753526 27 C 8.758633 9.669026 9.422462 8.192364 7.104384 28 C 10.143492 11.055001 10.785038 9.533434 8.468883 29 C 10.906645 11.917678 11.774040 10.576894 9.431077 30 C 10.385282 11.495811 11.514886 10.412220 9.177795 31 C 9.028053 10.161497 10.240929 9.190060 7.924632 32 H 8.059651 8.517977 8.243816 7.463205 6.944428 33 H 9.172232 10.144160 10.211537 9.306984 8.243151 34 H 5.150846 6.044208 5.886076 4.759204 3.566519 35 H 6.827884 8.099757 8.429642 7.566576 6.188586 36 H 2.936192 4.260560 5.288934 5.300345 4.301325 37 H 1.084555 2.134482 3.395003 3.879059 3.407831 38 H 2.148803 1.084343 2.161837 3.414198 3.879424 39 H 3.879187 3.414430 2.160869 1.084466 2.149916 40 H 3.401521 3.878488 3.399904 2.143776 1.083402 41 H 8.317389 9.113417 8.735563 7.453706 6.467081 42 H 11.983395 12.983780 12.811607 11.594017 10.469711 43 H 11.112595 12.275401 12.377714 11.320994 10.053800 44 H 7.132371 8.292434 8.602615 7.816074 6.576053 45 H 5.473858 6.572464 6.863439 6.131319 4.939328 46 H 6.475162 7.465528 7.348679 6.189412 4.957076 47 H 6.793716 7.953472 8.114926 7.149624 5.835211 48 H 7.860963 8.967505 8.972674 7.857914 6.572654 26 27 28 29 30 26 C 0.000000 27 C 1.399565 0.000000 28 C 2.414847 1.389116 0.000000 29 C 2.837455 2.436811 1.388715 0.000000 30 C 2.453031 2.794202 2.386480 1.394566 0.000000 31 C 1.399391 2.384219 2.725532 2.400349 1.388043 32 H 5.653996 5.649874 6.467802 7.223739 7.227779 33 H 3.228908 3.780535 4.196966 4.175424 3.671437 34 H 3.210515 3.627983 5.015549 5.901854 5.657563 35 H 2.778898 4.058910 5.017162 5.077254 4.122526 36 H 7.340832 8.357323 9.644618 10.075099 9.256993 37 H 8.394725 9.205521 10.576961 11.226957 10.581763 38 H 10.111077 10.694487 12.082741 12.916027 12.447948 39 H 8.184329 8.225458 9.513483 10.649315 10.626185 40 H 5.930618 6.165093 7.507491 8.518976 8.357811 41 H 2.152255 1.081712 2.147957 3.409388 3.875763 42 H 3.921040 3.412581 2.151131 1.083798 2.167890 43 H 3.419185 3.877695 3.384640 2.167908 1.084068 44 H 2.762110 4.018233 4.960735 5.020610 4.081215 45 H 3.476648 4.508179 5.735864 6.163077 5.456150 46 H 3.341775 3.674173 4.751793 5.456259 5.237581 47 H 4.027339 4.748908 5.659391 5.980395 5.423960 48 H 2.687979 3.216930 3.950403 4.256293 3.864280 31 32 33 34 35 31 C 0.000000 32 H 6.490706 0.000000 33 H 3.157364 4.169364 0.000000 34 H 4.452950 5.073171 5.033018 0.000000 35 H 2.850602 7.157186 4.804679 3.493077 0.000000 36 H 7.896692 8.840773 8.583864 5.261707 5.224138 37 H 9.202015 8.518859 9.344396 5.682901 6.843751 38 H 11.097709 9.279763 10.982938 7.068944 8.968464 39 H 9.480325 7.506475 9.583966 5.038438 8.101722 40 H 7.163349 6.562737 7.657483 2.774175 5.646894 41 H 3.373632 5.323181 4.343502 3.192049 4.540908 42 H 3.394542 8.002844 4.940287 6.955340 6.083728 43 H 2.138579 8.010278 4.152827 6.577499 4.592751 44 H 2.831312 5.172156 2.679243 3.654825 2.565866 45 H 4.124885 4.620771 3.790716 2.565735 3.038912 46 H 4.262693 7.488757 6.335515 2.679065 3.067036 47 H 4.446354 8.653723 6.891710 3.903952 2.516599 48 H 3.081578 7.940346 5.814084 3.770943 2.478528 36 37 38 39 40 36 H 0.000000 37 H 2.312992 0.000000 38 H 4.718255 2.457644 0.000000 39 H 6.314372 4.963492 4.310310 0.000000 40 H 4.775103 4.305272 4.962817 2.472352 0.000000 41 H 8.261117 8.874397 10.160614 7.384721 5.482452 42 H 11.136609 12.309368 13.987495 11.625520 9.537576 43 H 9.765399 11.226103 13.196294 11.587456 9.275843 44 H 6.054823 7.149981 9.102700 8.325475 6.128587 45 H 4.875015 5.585357 7.394710 6.693099 4.617458 46 H 5.833840 6.908521 8.488857 6.415403 4.082514 47 H 5.382453 6.976469 8.879687 7.569617 5.184638 48 H 6.720672 8.138574 9.954774 8.123646 5.739397 41 42 43 44 45 41 H 0.000000 42 H 4.293505 0.000000 43 H 4.959373 2.527579 0.000000 44 H 4.504740 6.021259 4.556754 0.000000 45 H 4.587353 7.222120 6.105597 1.771248 0.000000 46 H 3.520960 6.408908 6.069215 4.786126 4.436194 47 H 4.921778 6.892550 6.000296 4.920774 4.847623 48 H 3.583225 5.150928 4.556371 4.434171 4.762260 46 47 48 46 H 0.000000 47 H 1.774873 0.000000 48 H 1.774586 1.770427 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): 0.2269006 0.0712729 0.0648150 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 3103.2464780843 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.005176 0.000791 0.000026 Rot= 1.000000 0.000001 -0.000065 0.000117 Ang= 0.02 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= 41003427. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 914. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3682 3585. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 914. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3695 3602. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44352899 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000017374 -0.000163239 -0.000014319 2 9 0.000073186 0.000015691 -0.000004463 3 9 0.000061449 -0.000023837 -0.000021392 4 8 0.000067847 -0.000131304 0.000311068 5 7 0.000214252 0.000081662 0.000002210 6 7 0.000009609 -0.000079315 0.000012747 7 7 0.000064846 0.000091985 -0.000080053 8 7 0.000119163 -0.000059234 -0.000035033 9 7 -0.000062787 -0.000215198 0.000186549 10 6 -0.000049919 -0.000027540 0.000059361 11 6 -0.000065010 0.000049152 -0.000054663 12 6 -0.000116033 0.000042720 0.000025494 13 6 0.000004944 -0.000011130 -0.000025219 14 6 -0.000178333 -0.000038045 -0.000030676 15 6 0.000019286 -0.000038155 -0.000042463 16 6 -0.000046127 0.000225442 0.000032901 17 6 0.000013840 0.000127771 0.000078830 18 6 -0.000069276 -0.000052579 -0.000052716 19 6 0.000173083 0.000387129 -0.000366832 20 6 -0.000053604 -0.000007326 0.000005193 21 6 -0.000082377 0.000054209 0.000113187 22 6 -0.000083015 -0.000005453 0.000111921 23 6 -0.000166041 -0.000116810 0.000114204 24 6 0.000148581 -0.000075139 -0.000102819 25 6 0.000132314 -0.000012954 -0.000032674 26 6 -0.000041008 0.000067723 -0.000005229 27 6 0.000005480 0.000031370 -0.000002189 28 6 -0.000028595 0.000008743 0.000028035 29 6 -0.000073151 0.000037331 0.000013186 30 6 -0.000025157 0.000037657 -0.000055622 31 6 -0.000013343 -0.000048346 -0.000027591 32 1 -0.000041132 -0.000016980 -0.000016892 33 1 0.000025110 -0.000035060 0.000070847 34 1 0.000016335 0.000031167 -0.000181486 35 1 0.000048531 -0.000107819 0.000061761 36 1 0.000014961 0.000033980 -0.000037397 37 1 0.000066197 -0.000041434 -0.000011647 38 1 -0.000032342 0.000013202 -0.000051857 39 1 -0.000040791 0.000007045 -0.000019179 40 1 0.000008576 -0.000028266 0.000056874 41 1 -0.000021231 -0.000011198 -0.000026538 42 1 -0.000014251 -0.000004738 0.000026467 43 1 0.000048759 -0.000024412 0.000007742 44 1 0.000025378 -0.000077401 0.000026498 45 1 -0.000038637 0.000025668 -0.000083553 46 1 -0.000057137 0.000020716 -0.000011078 47 1 0.000071019 0.000076184 -0.000016801 48 1 -0.000016074 -0.000013633 0.000065307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387129 RMS 0.000087915 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 0.000339660 RMS 0.000052508 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.61D-07 DEPred=-4.10D-06 R= 8.79D-02 Trust test= 8.79D-02 RLast= 2.18D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00230 0.00245 0.00392 0.00677 0.00888 Eigenvalues --- 0.00948 0.01089 0.01144 0.01505 0.01510 Eigenvalues --- 0.01645 0.01720 0.01738 0.01884 0.02003 Eigenvalues --- 0.02021 0.02057 0.02085 0.02092 0.02119 Eigenvalues --- 0.02129 0.02129 0.02146 0.02151 0.02161 Eigenvalues --- 0.02164 0.02170 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02226 0.02299 0.02385 0.02440 Eigenvalues --- 0.02504 0.02920 0.04295 0.04443 0.04574 Eigenvalues --- 0.05035 0.05401 0.05523 0.05569 0.05878 Eigenvalues --- 0.06361 0.07036 0.07885 0.09648 0.12723 Eigenvalues --- 0.15649 0.15969 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16019 0.16074 0.16506 0.17842 Eigenvalues --- 0.18381 0.19071 0.20521 0.21966 0.22054 Eigenvalues --- 0.22347 0.22709 0.22915 0.23340 0.23675 Eigenvalues --- 0.23826 0.24260 0.24565 0.24805 0.24995 Eigenvalues --- 0.24999 0.25005 0.25048 0.25127 0.25550 Eigenvalues --- 0.26597 0.26662 0.28240 0.28669 0.29013 Eigenvalues --- 0.29681 0.31771 0.32140 0.34243 0.34350 Eigenvalues --- 0.34503 0.34642 0.34791 0.34976 0.35080 Eigenvalues --- 0.35353 0.35375 0.35391 0.35450 0.35464 Eigenvalues --- 0.35610 0.35651 0.35791 0.35928 0.36179 Eigenvalues --- 0.36426 0.38099 0.40687 0.41142 0.41862 Eigenvalues --- 0.42329 0.42470 0.43447 0.44767 0.45385 Eigenvalues --- 0.45829 0.46081 0.46251 0.46399 0.46544 Eigenvalues --- 0.47241 0.47524 0.47934 0.49158 0.50628 Eigenvalues --- 0.51210 0.52665 0.53121 0.53965 0.58298 Eigenvalues --- 0.61484 0.63755 1.25584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.79301441D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.51205 0.46068 0.03447 -0.00239 -0.00481 Iteration 1 RMS(Cart)= 0.00178202 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31233 -0.00001 -0.00006 -0.00013 -0.00018 3.31215 R2 3.26319 -0.00005 -0.00013 0.00010 -0.00003 3.26316 R3 2.57760 -0.00006 -0.00016 0.00015 -0.00001 2.57760 R4 2.55662 0.00007 0.00038 -0.00037 0.00001 2.55663 R5 2.67161 0.00015 0.00049 -0.00048 0.00001 2.67162 R6 1.84939 -0.00018 0.00003 -0.00012 -0.00010 1.84929 R7 2.57365 -0.00004 -0.00005 -0.00001 -0.00006 2.57358 R8 2.55265 0.00002 -0.00018 0.00023 0.00005 2.55270 R9 2.74820 0.00016 0.00033 -0.00016 0.00016 2.74836 R10 2.50396 -0.00001 0.00001 0.00001 0.00002 2.50398 R11 2.57676 0.00008 0.00005 -0.00001 0.00004 2.57680 R12 2.50529 0.00003 0.00020 -0.00020 -0.00001 2.50528 R13 2.46798 0.00008 0.00000 0.00013 0.00013 2.46811 R14 2.61981 0.00003 0.00002 -0.00001 0.00001 2.61982 R15 2.20003 0.00016 0.00005 -0.00001 0.00004 2.20007 R16 2.04404 -0.00005 -0.00003 -0.00002 -0.00005 2.04399 R17 2.04205 -0.00008 -0.00005 -0.00003 -0.00008 2.04197 R18 2.95339 0.00003 0.00000 0.00001 0.00001 2.95340 R19 2.06081 -0.00007 -0.00004 -0.00006 -0.00010 2.06071 R20 2.06023 -0.00008 -0.00006 -0.00003 -0.00009 2.06015 R21 2.97853 0.00008 -0.00012 0.00032 0.00020 2.97873 R22 2.89482 0.00009 -0.00001 0.00014 0.00013 2.89495 R23 2.91606 -0.00003 0.00000 -0.00004 -0.00004 2.91603 R24 2.85530 -0.00004 -0.00006 0.00001 -0.00005 2.85525 R25 2.06476 -0.00011 -0.00003 -0.00013 -0.00016 2.06460 R26 2.06411 -0.00006 0.00000 -0.00007 -0.00007 2.06403 R27 2.06576 -0.00010 -0.00004 -0.00009 -0.00013 2.06563 R28 2.06436 -0.00007 -0.00010 0.00004 -0.00006 2.06430 R29 2.59496 0.00000 0.00002 -0.00002 0.00000 2.59496 R30 2.04066 -0.00005 -0.00003 -0.00002 -0.00005 2.04061 R31 2.78479 0.00002 0.00000 0.00003 0.00003 2.78482 R32 2.70619 -0.00011 -0.00003 -0.00008 -0.00011 2.70608 R33 2.65833 0.00007 0.00002 0.00005 0.00007 2.65840 R34 2.65691 0.00014 -0.00002 0.00017 0.00015 2.65706 R35 2.62259 -0.00005 0.00008 -0.00016 -0.00008 2.62251 R36 2.04951 -0.00008 -0.00005 -0.00003 -0.00009 2.04943 R37 2.65737 0.00010 -0.00003 0.00015 0.00011 2.65749 R38 2.04911 -0.00005 -0.00006 0.00002 -0.00004 2.04907 R39 2.65536 0.00006 0.00001 0.00004 0.00006 2.65541 R40 2.62480 -0.00007 0.00007 -0.00015 -0.00008 2.62471 R41 2.04934 -0.00003 -0.00007 0.00004 -0.00002 2.04932 R42 2.04733 -0.00006 -0.00002 -0.00004 -0.00006 2.04727 R43 2.64479 0.00000 0.00004 -0.00007 -0.00003 2.64477 R44 2.64447 -0.00001 -0.00003 0.00007 0.00004 2.64450 R45 2.62505 0.00000 -0.00008 0.00010 0.00002 2.62507 R46 2.04414 -0.00002 -0.00002 0.00001 -0.00001 2.04412 R47 2.62429 0.00003 -0.00006 0.00008 0.00003 2.62432 R48 2.63535 -0.00007 0.00003 -0.00009 -0.00007 2.63528 R49 2.04808 -0.00003 -0.00003 -0.00001 -0.00004 2.04805 R50 2.62302 0.00001 0.00005 -0.00007 -0.00002 2.62300 R51 2.04859 -0.00005 -0.00003 -0.00003 -0.00006 2.04853 A1 1.55922 0.00000 -0.00011 0.00018 0.00007 1.55929 A2 1.86078 0.00002 0.00041 -0.00060 -0.00019 1.86059 A3 1.90926 0.00005 0.00022 -0.00017 0.00005 1.90932 A4 2.11267 -0.00005 -0.00017 0.00035 0.00018 2.11285 A5 2.26107 -0.00001 -0.00007 -0.00015 -0.00022 2.26085 A6 1.78762 -0.00005 -0.00030 0.00023 -0.00007 1.78755 A7 1.78672 -0.00007 -0.00031 0.00025 -0.00007 1.78665 A8 1.96520 -0.00007 -0.00004 -0.00007 -0.00011 1.96509 A9 2.01062 0.00007 0.00035 -0.00026 0.00008 2.01070 A10 2.12200 -0.00005 -0.00018 0.00008 -0.00010 2.12191 A11 2.15053 -0.00002 -0.00017 0.00018 0.00002 2.15055 A12 1.93055 0.00000 0.00005 -0.00005 0.00000 1.93055 A13 2.14621 -0.00003 0.00002 -0.00006 -0.00004 2.14617 A14 2.20637 0.00002 -0.00008 0.00012 0.00004 2.20641 A15 1.97715 0.00004 0.00020 -0.00003 0.00017 1.97732 A16 1.89299 0.00002 -0.00013 0.00024 0.00011 1.89310 A17 1.85751 0.00001 -0.00021 0.00037 0.00016 1.85766 A18 1.92566 -0.00002 0.00018 -0.00019 -0.00001 1.92565 A19 1.91200 -0.00003 -0.00017 -0.00008 -0.00024 1.91175 A20 1.89588 -0.00001 0.00011 -0.00031 -0.00020 1.89568 A21 1.91641 0.00000 -0.00033 0.00025 -0.00008 1.91633 A22 1.92346 -0.00006 0.00036 -0.00066 -0.00030 1.92315 A23 1.86977 0.00006 0.00037 -0.00023 0.00014 1.86992 A24 1.90652 0.00002 -0.00037 0.00046 0.00010 1.90662 A25 1.91852 -0.00006 0.00001 0.00008 0.00009 1.91860 A26 1.92898 0.00003 -0.00003 0.00008 0.00006 1.92904 A27 1.95016 -0.00001 0.00034 -0.00048 -0.00014 1.95003 A28 1.93492 -0.00010 0.00002 -0.00039 -0.00037 1.93455 A29 1.88056 0.00007 -0.00015 0.00050 0.00036 1.88092 A30 1.90994 0.00009 -0.00014 0.00033 0.00019 1.91013 A31 1.89772 -0.00003 0.00006 -0.00010 -0.00004 1.89768 A32 1.88897 -0.00002 -0.00015 0.00016 0.00001 1.88898 A33 1.92631 0.00003 0.00018 -0.00012 0.00006 1.92637 A34 1.92402 -0.00003 -0.00010 0.00001 -0.00009 1.92393 A35 1.93235 -0.00001 -0.00007 0.00010 0.00003 1.93238 A36 1.89561 0.00000 -0.00004 0.00004 0.00000 1.89561 A37 1.89611 0.00000 0.00008 -0.00005 0.00003 1.89614 A38 1.88849 0.00000 -0.00006 0.00003 -0.00003 1.88846 A39 1.98009 0.00003 0.00010 -0.00008 0.00003 1.98012 A40 2.14029 0.00002 -0.00024 0.00064 0.00040 2.14068 A41 2.16246 -0.00005 0.00010 -0.00052 -0.00042 2.16204 A42 1.93131 0.00001 0.00018 -0.00026 -0.00008 1.93123 A43 2.10390 -0.00002 -0.00020 0.00018 -0.00002 2.10388 A44 2.24776 0.00001 0.00000 0.00009 0.00009 2.24785 A45 1.98886 0.00003 -0.00013 0.00022 0.00009 1.98895 A46 2.08792 0.00002 0.00013 -0.00014 -0.00001 2.08792 A47 2.20632 -0.00005 0.00001 -0.00009 -0.00008 2.20623 A48 2.11538 -0.00005 -0.00008 0.00001 -0.00007 2.11530 A49 2.09632 0.00002 0.00011 -0.00013 -0.00002 2.09630 A50 2.07149 0.00003 -0.00003 0.00012 0.00009 2.07158 A51 2.11045 -0.00003 0.00001 -0.00007 -0.00006 2.11038 A52 2.09783 0.00003 -0.00001 0.00010 0.00009 2.09792 A53 2.07477 -0.00001 -0.00001 -0.00002 -0.00003 2.07474 A54 2.09199 -0.00004 -0.00004 -0.00003 -0.00007 2.09191 A55 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0.00003 2.07491 A74 2.14014 0.00000 0.00015 -0.00016 -0.00001 2.14013 A75 2.06052 0.00001 -0.00012 0.00014 0.00002 2.06055 A76 2.10175 0.00001 0.00019 -0.00018 0.00000 2.10175 A77 2.12092 -0.00001 -0.00007 0.00004 -0.00003 2.12089 A78 2.08087 -0.00002 0.00004 -0.00008 -0.00005 2.08082 A79 2.12057 -0.00001 -0.00010 0.00007 -0.00002 2.12055 A80 2.08175 0.00003 0.00006 0.00001 0.00007 2.08182 A81 2.08084 -0.00004 -0.00008 0.00006 -0.00002 2.08081 A82 2.05050 -0.00001 0.00008 -0.00014 -0.00006 2.05044 A83 2.15185 0.00005 0.00000 0.00008 0.00008 2.15193 A84 3.14504 -0.00032 -0.00245 -0.00464 -0.00708 3.13796 A85 3.13687 0.00034 0.00398 0.00211 0.00610 3.14297 D1 -0.00068 0.00008 0.00187 -0.00134 0.00052 -0.00016 D2 3.11385 0.00005 0.00035 0.00022 0.00056 3.11442 D3 0.00793 -0.00008 -0.00193 0.00135 -0.00059 0.00734 D4 -3.11320 -0.00003 -0.00091 0.00074 -0.00018 -3.11337 D5 1.26982 0.00004 0.00124 0.00087 0.00211 1.27193 D6 -0.83110 0.00005 0.00167 0.00056 0.00223 -0.82887 D7 -2.93052 0.00001 0.00128 0.00097 0.00225 -2.92827 D8 0.00035 0.00001 0.00023 -0.00026 -0.00002 0.00033 D9 3.12308 0.00002 -0.00035 0.00130 0.00095 3.12403 D10 -0.00117 0.00000 -0.00020 0.00039 0.00019 -0.00098 D11 -3.13236 0.00001 0.00050 -0.00044 0.00006 -3.13230 D12 -3.12180 -0.00001 0.00045 -0.00136 -0.00090 -3.12270 D13 0.03020 0.00000 0.00115 -0.00218 -0.00103 0.02917 D14 -1.54424 0.00003 -0.00018 0.00213 0.00195 -1.54229 D15 2.59482 0.00001 -0.00046 0.00222 0.00176 2.59658 D16 0.55786 0.00001 -0.00041 0.00226 0.00185 0.55971 D17 1.57427 0.00004 -0.00089 0.00404 0.00315 1.57742 D18 -0.56986 0.00002 -0.00117 0.00413 0.00296 -0.56690 D19 -2.60682 0.00002 -0.00112 0.00417 0.00305 -2.60377 D20 0.00057 -0.00001 -0.00020 0.00006 -0.00015 0.00042 D21 3.13418 0.00000 0.00000 0.00010 0.00010 3.13428 D22 -0.00125 0.00001 0.00009 0.00016 0.00025 -0.00099 D23 -3.13471 0.00000 -0.00012 0.00012 0.00000 -3.13471 D24 0.00140 -0.00001 0.00007 -0.00032 -0.00025 0.00115 D25 3.13214 -0.00002 -0.00066 0.00053 -0.00012 3.13202 D26 -0.00678 -0.00005 -0.00126 0.00095 -0.00031 -0.00709 D27 -3.12092 -0.00002 0.00028 -0.00065 -0.00037 -3.12129 D28 0.01325 -0.00002 -0.00028 0.00012 -0.00016 0.01309 D29 -3.14132 0.00001 0.00047 -0.00042 0.00005 -3.14127 D30 0.93909 0.00002 -0.00171 0.00201 0.00030 0.93939 D31 3.05025 -0.00004 -0.00170 0.00164 -0.00006 3.05019 D32 -1.11364 -0.00002 -0.00196 0.00209 0.00012 -1.11351 D33 3.06503 0.00006 -0.00160 0.00216 0.00056 3.06560 D34 -1.10699 0.00000 -0.00160 0.00180 0.00020 -1.10679 D35 1.01231 0.00001 -0.00186 0.00224 0.00039 1.01270 D36 -1.13179 0.00001 -0.00145 0.00162 0.00016 -1.13163 D37 0.97937 -0.00005 -0.00145 0.00125 -0.00020 0.97917 D38 3.09867 -0.00003 -0.00171 0.00170 -0.00001 3.09865 D39 -1.06139 -0.00004 -0.00122 0.00155 0.00033 -1.06106 D40 1.07417 0.00000 -0.00114 0.00135 0.00021 1.07438 D41 3.13822 -0.00004 -0.00140 0.00163 0.00023 3.13845 D42 3.11493 -0.00002 -0.00080 0.00136 0.00056 3.11548 D43 -1.03270 0.00002 -0.00072 0.00116 0.00044 -1.03226 D44 1.03136 -0.00002 -0.00098 0.00144 0.00046 1.03181 D45 1.00198 0.00002 -0.00056 0.00091 0.00035 1.00233 D46 3.13754 0.00006 -0.00048 0.00071 0.00023 3.13777 D47 -1.08159 0.00002 -0.00074 0.00099 0.00025 -1.08134 D48 -0.00967 0.00001 0.00116 -0.00006 0.00110 -0.00857 D49 -3.13878 0.00001 0.00148 -0.00069 0.00079 -3.13799 D50 2.07181 0.00002 0.00099 0.00015 0.00114 2.07295 D51 -1.05729 0.00002 0.00130 -0.00048 0.00082 -1.05647 D52 -2.10557 0.00002 0.00052 0.00083 0.00135 -2.10421 D53 1.04852 0.00003 0.00084 0.00020 0.00104 1.04955 D54 1.01005 -0.00004 -0.00052 0.00098 0.00046 1.01050 D55 3.10411 -0.00003 -0.00052 0.00095 0.00044 3.10455 D56 -1.09002 -0.00005 -0.00070 0.00106 0.00036 -1.08966 D57 -1.13975 0.00003 -0.00069 0.00158 0.00089 -1.13886 D58 0.95431 0.00004 -0.00068 0.00155 0.00087 0.95518 D59 3.04337 0.00002 -0.00086 0.00166 0.00079 3.04416 D60 3.08345 0.00002 -0.00046 0.00125 0.00079 3.08425 D61 -1.10567 0.00002 -0.00045 0.00122 0.00077 -1.10489 D62 0.98339 0.00001 -0.00063 0.00133 0.00070 0.98409 D63 2.36023 0.00004 0.00239 -0.00300 -0.00061 2.35962 D64 -0.81127 0.00001 0.00071 -0.00127 -0.00055 -0.81182 D65 -1.76416 0.00002 0.00274 -0.00364 -0.00090 -1.76506 D66 1.34753 -0.00001 0.00106 -0.00191 -0.00085 1.34668 D67 0.30128 0.00002 0.00265 -0.00348 -0.00084 0.30044 D68 -2.87022 -0.00001 0.00097 -0.00175 -0.00078 -2.87100 D69 -0.01348 0.00007 0.00168 -0.00113 0.00055 -0.01293 D70 -3.14106 0.00005 0.00087 -0.00055 0.00032 -3.14074 D71 3.10549 0.00001 0.00055 -0.00046 0.00009 3.10559 D72 -0.02209 -0.00001 -0.00026 0.00013 -0.00013 -0.02222 D73 2.87981 -0.00001 -0.00095 0.00124 0.00030 2.88011 D74 -0.26372 0.00000 -0.00083 0.00114 0.00031 -0.26341 D75 -0.27651 0.00002 -0.00010 0.00063 0.00053 -0.27598 D76 2.86314 0.00002 0.00002 0.00052 0.00055 2.86369 D77 3.13016 0.00000 0.00013 -0.00010 0.00003 3.13019 D78 -0.02936 0.00001 0.00019 -0.00004 0.00014 -0.02922 D79 -0.00952 0.00000 0.00001 0.00001 0.00002 -0.00950 D80 3.11414 0.00001 0.00007 0.00006 0.00013 3.11427 D81 -3.13320 0.00000 -0.00014 0.00009 -0.00005 -3.13324 D82 -0.00002 -0.00001 -0.00023 0.00008 -0.00015 -0.00017 D83 0.00651 0.00000 -0.00002 -0.00001 -0.00004 0.00647 D84 3.13969 -0.00001 -0.00011 -0.00002 -0.00014 3.13955 D85 0.00599 0.00001 0.00009 0.00001 0.00010 0.00609 D86 3.13860 0.00000 -0.00002 0.00005 0.00003 3.13864 D87 -3.11791 0.00000 0.00003 -0.00004 -0.00001 -3.11792 D88 0.01471 0.00000 -0.00008 0.00000 -0.00008 0.01463 D89 3.13917 -0.00002 -0.00035 0.00012 -0.00023 3.13893 D90 0.00069 -0.00001 -0.00018 -0.00002 -0.00020 0.00049 D91 0.00652 -0.00001 -0.00024 0.00008 -0.00016 0.00635 D92 -3.13196 -0.00001 -0.00007 -0.00006 -0.00013 -3.13209 D93 3.14106 0.00002 0.00034 -0.00012 0.00022 3.14127 D94 0.00299 0.00001 0.00027 -0.00007 0.00020 0.00318 D95 -0.00366 0.00001 0.00017 0.00002 0.00019 -0.00347 D96 3.14146 0.00001 0.00010 0.00007 0.00017 -3.14156 D97 -0.00001 -0.00001 -0.00007 0.00000 -0.00007 -0.00007 D98 -3.13316 0.00000 0.00002 0.00001 0.00003 -3.13312 D99 3.13805 0.00000 0.00000 -0.00005 -0.00005 3.13801 D100 0.00490 0.00000 0.00010 -0.00004 0.00005 0.00496 D101 -3.12991 0.00000 0.00020 -0.00039 -0.00019 -3.13010 D102 0.01167 0.00001 0.00044 -0.00046 -0.00002 0.01165 D103 -0.00011 0.00000 -0.00010 0.00021 0.00011 0.00000 D104 3.14147 0.00001 0.00015 0.00014 0.00028 -3.14144 D105 -0.00962 0.00003 -0.00008 0.00077 0.00069 -0.00893 D106 3.13046 0.00000 -0.00011 0.00024 0.00014 3.13060 D107 -3.13916 0.00003 0.00022 0.00016 0.00038 -3.13878 D108 0.00092 0.00000 0.00020 -0.00037 -0.00017 0.00075 D109 3.14096 0.00000 0.00000 -0.00003 -0.00002 3.14094 D110 -0.00068 0.00000 -0.00010 0.00010 0.00000 -0.00068 D111 -0.00062 -0.00001 -0.00024 0.00005 -0.00020 -0.00082 D112 3.14093 -0.00001 -0.00035 0.00018 -0.00017 3.14076 D113 -3.14097 0.00000 0.00010 -0.00014 -0.00004 -3.14100 D114 0.00053 0.00000 -0.00002 0.00002 0.00000 0.00053 D115 0.00067 0.00000 0.00021 -0.00027 -0.00006 0.00061 D116 -3.14101 0.00000 0.00009 -0.00011 -0.00002 -3.14104 D117 0.00012 0.00000 -0.00011 0.00011 0.00001 0.00013 D118 -3.14075 -0.00001 -0.00016 0.00008 -0.00008 -3.14084 D119 -3.14138 0.00000 0.00001 -0.00005 -0.00003 -3.14141 D120 0.00094 -0.00001 -0.00004 -0.00008 -0.00012 0.00081 D121 3.13917 -0.00003 -0.00012 -0.00031 -0.00043 3.13874 D122 -0.00093 0.00000 -0.00010 0.00021 0.00011 -0.00082 D123 -0.00313 -0.00002 -0.00006 -0.00028 -0.00034 -0.00347 D124 3.13995 0.00001 -0.00004 0.00024 0.00020 3.14015 Item Value Threshold Converged? Maximum Force 0.000340 0.000002 NO RMS Force 0.000053 0.000001 NO Maximum Displacement 0.010348 0.000006 NO RMS Displacement 0.001783 0.000004 NO Predicted change in Energy=-2.997082D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978968 7.976546 6.706785 2 9 0 -1.993397 10.824461 2.784997 3 9 0 2.386759 9.341414 -0.084011 4 8 0 1.103073 8.427686 4.468226 5 7 0 1.120309 11.243675 5.079511 6 7 0 2.159315 10.969574 5.916205 7 7 0 2.668083 12.720813 4.564055 8 7 0 -0.490869 7.369814 6.503824 9 7 0 3.757589 4.169141 12.010371 10 6 0 3.055555 11.880338 5.565466 11 6 0 1.446622 12.286948 4.285884 12 6 0 -0.097316 10.448903 5.109914 13 6 0 -0.043586 9.199828 4.172098 14 6 0 -1.347552 8.338647 4.378710 15 6 0 -1.371325 7.106290 3.450337 16 6 0 -1.472325 7.888352 5.815579 17 6 0 -2.191510 7.265727 8.069300 18 6 0 -0.870453 7.016381 7.789499 19 6 0 2.976855 4.653355 11.295240 20 6 0 0.118708 6.416062 8.702111 21 6 0 -0.123383 6.331055 10.085280 22 6 0 0.806434 5.752397 10.937637 23 6 0 2.012737 5.248442 10.419476 24 6 0 2.269767 5.334468 9.040681 25 6 0 1.330285 5.912499 8.196641 26 6 0 0.078529 9.647846 2.712234 27 6 0 1.192436 9.284715 1.946672 28 6 0 1.296888 9.709328 0.628163 29 6 0 0.328772 10.494154 0.015492 30 6 0 -0.787116 10.864017 0.765634 31 6 0 -0.889027 10.439343 2.083169 32 1 0 4.018694 11.944513 6.053496 33 1 0 0.775147 12.693328 3.543191 34 1 0 0.928780 7.984772 5.323278 35 1 0 -2.206138 8.971898 4.143195 36 1 0 -2.742093 7.058325 8.974785 37 1 0 -1.038472 6.734527 10.504786 38 1 0 0.609567 5.695191 12.002401 39 1 0 3.199301 4.946501 8.638823 40 1 0 1.527354 5.970535 7.132929 41 1 0 1.969454 8.673332 2.385465 42 1 0 0.446378 10.804993 -1.016073 43 1 0 -1.576585 11.474924 0.342944 44 1 0 -0.935775 11.090983 4.838123 45 1 0 -0.228050 10.124222 6.142382 46 1 0 -0.491315 6.482874 3.623324 47 1 0 -2.265853 6.507363 3.639927 48 1 0 -1.381646 7.412509 2.401805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945947 0.000000 3 F 8.761781 5.442095 0.000000 4 O 4.677363 4.262150 4.817221 0.000000 5 N 5.488736 3.890462 5.646632 2.881625 0.000000 6 N 5.998765 5.202936 6.221352 3.110223 1.361882 7 N 7.680400 5.337659 5.753608 4.570491 2.200736 8 N 2.569037 5.293567 7.454362 2.793457 4.430729 9 N 9.381128 12.746555 13.225191 9.059007 10.248956 10 C 7.277201 5.859846 6.229768 4.115450 2.094438 11 C 6.635222 4.028060 5.353131 3.878812 1.350831 12 C 4.119036 3.023477 5.862936 2.436804 1.454372 13 C 4.066635 2.892274 4.903171 1.413761 2.520984 14 C 2.865757 3.022633 5.904787 2.453876 3.875648 15 C 3.734476 3.828113 5.622330 2.984096 5.097097 16 C 1.752712 4.251668 7.197853 2.956166 4.303689 17 C 1.726790 6.373986 9.578388 5.017186 5.977546 18 C 2.557347 6.388077 8.832178 4.113082 5.401591 19 C 8.220058 11.627992 12.321261 8.022765 9.247398 20 C 4.001504 7.675104 9.534028 4.789717 6.118193 21 C 4.719771 8.773927 10.898512 6.119751 7.123085 22 C 6.097230 10.001522 11.698513 7.007028 8.035565 23 C 6.792919 10.267735 11.278988 6.808264 8.078025 24 C 6.322727 9.351373 9.966409 5.642386 7.206307 25 C 5.004960 8.028707 9.024566 4.503206 6.179161 26 C 5.300751 2.383819 3.638793 2.371074 3.039075 27 C 6.463017 3.636364 2.356543 2.664718 3.695593 28 C 7.631193 4.089184 1.352912 4.052931 4.711676 29 C 7.877365 3.629287 2.360936 4.969575 5.180019 30 C 6.959812 2.352553 3.621284 4.818477 4.732013 31 C 5.640128 1.364006 4.078344 3.701854 3.696274 32 H 8.070862 6.934179 6.863551 4.835494 3.136950 33 H 6.808063 3.425253 5.195114 4.377091 2.140305 34 H 4.145437 4.800607 5.762374 0.978603 3.273615 35 H 2.856568 2.306936 6.253041 3.369375 4.135566 36 H 2.458265 7.284079 10.657364 6.080257 6.899889 37 H 4.442179 8.788321 11.430253 6.625183 7.377422 38 H 6.791592 10.864869 12.748910 8.029562 8.886672 39 H 7.147374 9.786819 9.801190 5.822946 7.526309 40 H 4.951021 7.406808 8.011594 3.649417 5.673466 41 H 6.606526 4.526717 2.592063 2.269108 3.819109 42 H 8.909300 4.516748 2.603052 6.013349 6.148395 43 H 7.396201 2.561338 4.521311 5.786552 5.455435 44 H 4.167283 2.324850 6.190931 3.374445 2.075828 45 H 3.535338 3.857307 6.798381 2.730004 2.049620 46 H 4.234052 4.669948 5.495353 2.652965 5.232880 47 H 3.474571 4.409362 6.598967 3.965271 5.997594 48 H 4.626276 3.487477 4.909260 3.387404 5.301671 6 7 8 9 10 6 N 0.000000 7 N 2.270241 0.000000 8 N 4.508552 6.509599 0.000000 9 N 9.270341 11.391477 7.656094 0.000000 10 C 1.325049 1.363582 5.813988 10.074334 0.000000 11 C 2.213900 1.325740 5.731608 11.441462 2.095549 12 C 2.452261 3.620356 3.402742 10.095147 3.492438 13 C 3.320645 4.461403 2.997658 10.059585 4.327965 14 C 4.645835 5.946686 2.487700 10.084121 5.774021 15 C 5.785403 7.005716 3.188797 10.402249 6.845624 16 C 4.763702 6.485520 1.306069 8.919640 6.041539 17 C 6.106061 8.103108 2.313813 7.778988 7.422635 18 C 5.321321 7.447501 1.386348 6.880502 6.634602 19 C 8.336487 10.511331 6.508605 1.164226 9.223112 20 C 5.714877 7.960698 2.472589 5.406911 6.951397 21 C 6.641368 8.894112 3.747119 4.841672 7.831278 22 C 7.366411 9.625337 4.894664 3.516643 8.454019 23 C 7.282327 9.515869 5.108875 2.596218 8.284379 24 C 6.444298 8.646209 4.266075 3.520037 7.452718 25 C 5.609072 7.831892 2.882014 4.845166 6.746462 26 C 4.042532 4.424722 4.459798 11.402064 4.689097 27 C 4.419366 4.564537 5.221876 11.577009 4.827436 28 C 5.504124 5.142029 6.572122 12.895866 5.673019 29 C 6.196396 5.578514 7.247879 13.987126 6.337117 30 C 5.934727 5.460229 6.724882 13.853513 6.231967 31 C 4.926023 4.900300 5.396547 12.627581 5.455509 32 H 2.103959 2.155278 6.439474 9.798416 1.081632 33 H 3.243215 2.150844 6.221570 12.379413 3.154490 34 H 3.282503 5.102126 1.946090 8.202342 4.444914 35 H 5.117759 6.163564 3.328871 10.978387 6.177968 36 H 6.976861 8.988233 3.357184 7.733566 8.275747 37 H 7.015450 9.212299 4.087928 5.643597 8.224191 38 H 8.201379 10.436754 5.852322 3.498419 9.255973 39 H 6.691161 8.793513 4.903879 3.504755 7.585795 40 H 5.183646 7.312088 2.535149 5.657598 6.302231 41 H 4.216029 4.649349 4.971240 10.776084 4.645095 42 H 7.142668 6.304297 8.320320 14.989559 7.161062 43 H 6.728563 6.114510 7.482455 14.763358 6.992554 44 H 3.279723 3.964751 4.101170 11.017291 4.133137 45 H 2.542693 4.197736 2.790426 9.261836 3.768134 46 H 5.693296 7.055399 3.013957 9.682412 6.744243 47 H 6.683926 7.987784 3.477972 10.574188 7.803456 48 H 6.127162 7.018100 4.197840 11.369068 7.046914 11 12 13 14 15 11 C 0.000000 12 C 2.537949 0.000000 13 C 3.429866 1.562874 0.000000 14 C 4.837883 2.559479 1.576277 0.000000 15 C 5.956357 3.943394 2.582001 1.543096 0.000000 16 C 5.496168 2.990824 2.542104 1.510935 2.493229 17 C 7.263808 4.824543 4.852062 3.934956 4.693926 18 C 6.739662 4.422682 4.305431 3.689104 4.368899 19 C 10.475898 9.016493 8.973997 8.950992 9.298713 20 C 7.465502 5.405030 5.319465 4.953589 5.502521 21 C 8.459940 6.458453 6.572819 6.172030 6.795647 22 C 9.346445 7.538984 7.640669 7.372100 7.914248 23 C 9.353182 7.725837 7.672786 7.571774 7.966955 24 C 8.463017 6.871059 6.632926 6.621485 6.902814 25 C 7.479383 5.669646 5.375034 5.256767 5.590280 26 C 3.363467 2.534065 1.531939 2.554380 3.017678 27 C 3.814437 3.609002 2.547053 3.641620 3.685026 28 C 4.477216 4.751512 3.823079 4.789408 4.675450 29 C 4.764446 5.112410 4.369360 5.147227 5.115283 30 C 4.405279 4.418249 3.863466 4.443637 4.655046 31 C 3.704167 3.128592 2.571924 3.145263 3.634694 32 H 3.139628 4.479814 5.251197 6.678606 7.696567 33 H 1.080563 2.872848 3.642855 4.916014 5.985896 34 H 4.455678 2.677748 1.935735 2.489804 3.093561 35 H 4.934833 2.750131 2.174723 1.092540 2.158114 36 H 8.177386 5.781703 5.910480 4.970701 5.692172 37 H 8.699415 6.617175 6.868074 6.340153 7.072075 38 H 10.183151 8.402608 8.603646 8.302941 8.891171 39 H 8.712183 7.321018 6.968410 7.094300 7.244011 40 H 6.928871 5.175704 4.654320 4.632360 4.822215 41 H 4.116208 3.853156 2.742551 3.884272 3.840622 42 H 5.595303 6.160367 5.452865 6.197155 6.077275 43 H 5.034475 5.095583 4.710475 5.116258 5.364978 44 H 2.722337 1.090482 2.194552 2.820634 4.241867 45 H 3.305827 1.090182 2.184159 2.748109 4.202630 46 H 6.154824 4.253771 2.807748 2.178908 1.092240 47 H 6.899517 4.732774 3.531436 2.177768 1.093086 48 H 5.942138 4.266503 2.849360 2.183357 1.092381 16 17 18 19 20 16 C 0.000000 17 C 2.446252 0.000000 18 C 2.240300 1.373191 0.000000 19 C 7.764476 6.628964 5.716283 0.000000 20 C 3.609860 2.541552 1.473663 4.242694 0.000000 21 C 4.740798 3.035611 2.509661 3.726950 1.406767 22 C 5.999210 4.416468 3.784227 2.458963 2.431254 23 C 6.349067 5.221920 4.284293 1.431997 2.810698 24 C 5.561192 4.957453 3.775615 2.459050 2.431364 25 C 4.174695 3.774981 2.495509 3.727996 1.406056 26 C 3.889951 6.286949 5.796878 10.344720 6.806223 27 C 4.900941 7.281070 6.598445 10.584393 7.417413 28 C 6.155792 8.573834 7.951985 11.923576 8.798996 29 C 6.608719 9.035396 8.600478 12.975361 9.598558 30 C 5.901360 8.262177 8.009116 12.791107 9.142893 31 C 4.558363 6.899425 6.654263 11.544910 7.811064 32 H 6.830837 8.032505 7.155693 9.040038 7.265591 33 H 5.770846 7.664565 7.277833 11.383450 8.151652 34 H 2.452949 4.218278 3.202697 7.138437 3.812293 35 H 2.123540 4.280834 4.347831 9.831835 5.720220 36 H 3.504545 1.079843 2.215785 6.623803 2.944663 37 H 4.848526 2.746499 2.735042 4.591181 2.165669 38 H 6.886290 5.077588 4.656666 2.681333 3.413577 39 H 6.200749 5.896101 4.644206 2.681785 3.413747 40 H 3.796249 4.047747 2.697101 4.600093 2.155251 41 H 4.922166 7.183381 6.325673 9.826453 6.958487 42 H 7.672006 10.100934 9.676038 13.993369 10.668326 43 H 6.544013 8.819980 8.707951 13.682851 9.916742 44 H 3.391187 5.162360 5.031627 9.922000 6.156072 45 H 2.579561 3.967264 3.575522 8.170297 4.519171 46 H 2.782756 4.823922 4.217272 8.615894 5.115727 47 H 2.696345 4.494440 4.407401 9.461878 5.596443 48 H 3.447971 5.726948 5.426369 10.281179 6.552696 21 22 23 24 25 21 C 0.000000 22 C 1.387774 0.000000 23 C 2.418004 1.406281 0.000000 24 C 2.794914 2.431965 1.405184 0.000000 25 C 2.419773 2.795195 2.418204 1.388938 0.000000 26 C 8.087255 9.130259 9.082814 7.965928 6.752662 27 C 8.757422 9.667664 9.420871 8.190852 7.103024 28 C 10.142335 11.053646 10.783402 9.531859 8.467519 29 C 10.905800 11.916613 11.772685 10.575626 9.430047 30 C 10.384802 11.495117 11.513928 10.411381 9.177189 31 C 9.027626 10.160889 10.240103 9.189380 7.924153 32 H 8.057481 8.515618 8.241542 7.461549 6.943040 33 H 9.169777 10.141762 10.209860 9.306401 8.242719 34 H 5.149611 6.043136 5.885041 4.758303 3.565353 35 H 6.827906 8.099705 8.429397 7.566373 6.188427 36 H 2.935944 4.260315 5.288782 5.300450 4.301476 37 H 1.084510 2.134389 3.394937 3.879203 3.407972 38 H 2.148695 1.084321 2.161971 3.414406 3.879493 39 H 3.879364 3.414649 2.160979 1.084455 2.149860 40 H 3.401659 3.878545 3.399766 2.143660 1.083368 41 H 8.315852 9.111758 8.733676 7.451852 6.465331 42 H 11.982520 12.982663 12.810172 11.592656 10.468614 43 H 11.112349 12.274918 12.376947 11.320347 10.053409 44 H 7.130888 8.290951 8.601192 7.815015 6.575057 45 H 5.472251 6.570958 6.862062 6.130333 4.938320 46 H 6.474203 7.464377 7.347230 6.187905 4.955682 47 H 6.794397 7.953960 8.115017 7.149522 5.835213 48 H 7.860570 8.966833 8.971514 7.856573 6.571508 26 27 28 29 30 26 C 0.000000 27 C 1.399549 0.000000 28 C 2.414856 1.389126 0.000000 29 C 2.837477 2.436825 1.388729 0.000000 30 C 2.453093 2.794222 2.386479 1.394531 0.000000 31 C 1.399412 2.384174 2.725470 2.400276 1.388032 32 H 5.653637 5.650510 6.468270 7.223334 7.226671 33 H 3.232758 3.787036 4.204028 4.180942 3.674489 34 H 3.210342 3.627786 5.015346 5.901660 5.657426 35 H 2.779255 4.058679 5.017015 5.077496 4.123307 36 H 7.340373 8.356537 9.644028 10.074922 9.257181 37 H 8.393985 9.204440 10.575964 11.226283 10.581444 38 H 10.110029 10.693086 12.081348 12.914909 12.447186 39 H 8.183296 8.223898 9.511801 10.647922 10.625236 40 H 5.929946 6.163864 7.506242 8.518077 8.357355 41 H 2.152220 1.081704 2.147962 3.409399 3.875775 42 H 3.921042 3.412580 2.151130 1.083779 2.167826 43 H 3.419232 3.877685 3.384602 2.167838 1.084036 44 H 2.762401 4.019002 4.961604 5.021260 4.081517 45 H 3.476613 4.508496 5.736216 6.163252 5.456122 46 H 3.342433 3.673757 4.751701 5.457047 5.239113 47 H 4.027328 4.747690 5.658306 5.980226 5.424819 48 H 2.687975 3.215307 3.949142 4.256355 3.865674 31 32 33 34 35 31 C 0.000000 32 H 6.489588 0.000000 33 H 3.159365 4.169286 0.000000 34 H 4.452824 5.075464 5.036150 0.000000 35 H 2.851646 7.157808 4.805944 3.492094 0.000000 36 H 7.896804 8.838382 8.580585 5.259954 5.224296 37 H 9.201719 8.516623 9.341323 5.681656 6.843910 38 H 11.097023 9.277157 10.979962 7.067868 8.968396 39 H 9.479575 7.505165 9.584118 5.037777 8.101436 40 H 7.163045 6.562040 7.658196 2.773135 5.646738 41 H 3.373587 5.324891 4.350524 3.191843 4.540300 42 H 3.394452 8.002421 4.945784 6.955122 6.083923 43 H 2.138585 8.008624 4.154122 6.577366 4.593842 44 H 2.831359 5.172272 2.677986 3.655200 2.566568 45 H 4.124730 4.621276 3.789789 2.566405 3.039314 46 H 4.264258 7.488352 6.338776 2.676230 3.066940 47 H 4.447427 8.653522 6.893707 3.901548 2.516103 48 H 3.083168 7.939620 5.817350 3.768362 2.478693 36 37 38 39 40 36 H 0.000000 37 H 2.312590 0.000000 38 H 4.717862 2.457459 0.000000 39 H 6.314495 4.963625 4.310559 0.000000 40 H 4.775343 4.305411 4.962852 2.472200 0.000000 41 H 8.259907 8.872990 10.158941 7.382837 5.480783 42 H 11.136476 12.308682 13.986327 11.624006 9.536599 43 H 9.765932 11.226039 13.195738 11.586674 9.275593 44 H 6.052858 7.148449 9.101073 8.324592 6.127979 45 H 4.872643 5.583672 7.393088 6.692366 4.616898 46 H 5.833976 6.907765 8.487715 6.413760 4.081034 47 H 5.384336 6.977417 8.880238 7.569224 5.184367 48 H 6.721631 8.138533 9.954172 8.121986 5.738039 41 42 43 44 45 41 H 0.000000 42 H 4.293506 0.000000 43 H 4.959355 2.527472 0.000000 44 H 4.505654 6.021938 4.556828 0.000000 45 H 4.587868 7.222310 6.105441 1.771042 0.000000 46 H 3.519345 6.409679 6.071183 4.786225 4.435580 47 H 4.919646 6.892326 6.001821 4.920808 4.847328 48 H 3.580476 5.150972 4.558523 4.434594 4.761941 46 47 48 46 H 0.000000 47 H 1.774784 0.000000 48 H 1.774547 1.770327 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): 0.2269088 0.0712698 0.0648280 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 3103.2734250000 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000711 -0.000092 0.000369 Rot= 1.000000 0.000008 0.000010 0.000026 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 7.44D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1339 714. Iteration 1 A^-1*A deviation from unit magnitude is 7.44D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 3684 3532. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44353103 A.U. after 8 cycles NFock= 8 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 -0.000029958 -0.000107555 -0.000014374 2 9 0.000047763 -0.000023488 0.000003917 3 9 0.000058306 -0.000021972 -0.000025115 4 8 0.000070786 -0.000096207 0.000184793 5 7 0.000113268 0.000083879 -0.000032760 6 7 0.000004427 -0.000033885 0.000019738 7 7 0.000048742 0.000084172 -0.000042731 8 7 0.000024627 -0.000057070 -0.000001861 9 7 0.000170863 -0.000043473 -0.000028672 10 6 -0.000024077 -0.000052202 0.000038094 11 6 -0.000043381 0.000000824 -0.000038008 12 6 -0.000082085 -0.000000111 0.000034013 13 6 0.000013137 0.000008931 -0.000055614 14 6 -0.000127577 -0.000022961 -0.000038979 15 6 0.000014467 -0.000023050 -0.000025795 16 6 -0.000007036 0.000147087 0.000030278 17 6 0.000018993 0.000093819 0.000020593 18 6 -0.000022546 -0.000046620 -0.000016355 19 6 -0.000313777 0.000065569 0.000097343 20 6 -0.000021071 -0.000006035 -0.000016295 21 6 -0.000045838 0.000018901 0.000040903 22 6 -0.000010485 -0.000009481 0.000125527 23 6 0.000108138 -0.000012348 -0.000121783 24 6 0.000068727 -0.000019512 -0.000046423 25 6 0.000051868 -0.000003515 -0.000031482 26 6 -0.000065717 0.000058365 0.000002948 27 6 0.000007677 0.000021783 -0.000016538 28 6 -0.000032621 0.000014464 0.000038768 29 6 -0.000046256 0.000013150 0.000001801 30 6 -0.000012267 0.000023439 -0.000038703 31 6 -0.000000031 -0.000014927 0.000019516 32 1 -0.000020802 -0.000009789 -0.000011312 33 1 0.000004590 -0.000023015 0.000045003 34 1 0.000048840 0.000018110 -0.000080713 35 1 0.000019083 -0.000040868 0.000035242 36 1 0.000008700 0.000025469 -0.000024417 37 1 0.000041357 -0.000030175 -0.000005011 38 1 -0.000010655 0.000009092 -0.000034652 39 1 -0.000029437 0.000010777 -0.000008309 40 1 -0.000003130 -0.000018099 0.000031792 41 1 -0.000011389 -0.000008248 -0.000021004 42 1 -0.000009021 -0.000001243 0.000012941 43 1 0.000030307 -0.000013603 0.000004963 44 1 0.000032167 -0.000037581 0.000006384 45 1 -0.000020847 0.000025180 -0.000047036 46 1 -0.000037994 0.000010013 -0.000011943 47 1 0.000034459 0.000045530 -0.000007753 48 1 -0.000013292 -0.000001521 0.000049079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313777 RMS 0.000055164 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 0.000288333 RMS 0.000034000 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.04D-06 DEPred=-3.00D-06 R= 6.82D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 3.5676D-01 3.8593D-02 Trust test= 6.82D-01 RLast= 1.29D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00219 0.00235 0.00341 0.00721 0.00878 Eigenvalues --- 0.00897 0.01090 0.01185 0.01476 0.01543 Eigenvalues --- 0.01653 0.01738 0.01844 0.01906 0.02018 Eigenvalues --- 0.02021 0.02085 0.02092 0.02119 0.02128 Eigenvalues --- 0.02129 0.02133 0.02143 0.02161 0.02161 Eigenvalues --- 0.02168 0.02188 0.02194 0.02205 0.02217 Eigenvalues --- 0.02226 0.02299 0.02379 0.02438 0.02494 Eigenvalues --- 0.02772 0.03293 0.04342 0.04444 0.05035 Eigenvalues --- 0.05356 0.05515 0.05568 0.05866 0.06203 Eigenvalues --- 0.07032 0.07465 0.08133 0.09624 0.12732 Eigenvalues --- 0.15679 0.15974 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16015 0.16032 0.16098 0.16733 0.17492 Eigenvalues --- 0.18307 0.19045 0.20492 0.21918 0.22045 Eigenvalues --- 0.22355 0.22728 0.22983 0.23277 0.23665 Eigenvalues --- 0.23859 0.24219 0.24638 0.24707 0.24996 Eigenvalues --- 0.24999 0.25004 0.25120 0.25209 0.25475 Eigenvalues --- 0.26637 0.27604 0.28233 0.28668 0.29082 Eigenvalues --- 0.29754 0.31915 0.32332 0.34326 0.34420 Eigenvalues --- 0.34496 0.34635 0.34809 0.34894 0.35115 Eigenvalues --- 0.35344 0.35385 0.35405 0.35454 0.35475 Eigenvalues --- 0.35553 0.35688 0.35792 0.35891 0.35959 Eigenvalues --- 0.37062 0.38127 0.40687 0.41175 0.41864 Eigenvalues --- 0.42287 0.42482 0.44371 0.44770 0.45126 Eigenvalues --- 0.45855 0.46080 0.46211 0.46403 0.46599 Eigenvalues --- 0.47263 0.47524 0.47649 0.48993 0.50684 Eigenvalues --- 0.51140 0.52441 0.52749 0.54237 0.58430 Eigenvalues --- 0.61867 0.63695 1.25776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.02612097D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57171 0.22722 0.18381 0.01186 0.00539 Iteration 1 RMS(Cart)= 0.00165051 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31215 -0.00001 0.00005 -0.00020 -0.00015 3.31200 R2 3.26316 -0.00004 -0.00005 0.00002 -0.00003 3.26313 R3 2.57760 -0.00004 -0.00007 0.00008 0.00001 2.57761 R4 2.55663 0.00007 0.00017 -0.00022 -0.00005 2.55658 R5 2.67162 0.00016 0.00021 -0.00016 0.00005 2.67167 R6 1.84929 -0.00009 0.00004 -0.00016 -0.00012 1.84917 R7 2.57358 -0.00002 0.00001 -0.00007 -0.00006 2.57353 R8 2.55270 -0.00001 -0.00011 0.00020 0.00009 2.55279 R9 2.74836 0.00009 0.00009 0.00002 0.00011 2.74847 R10 2.50398 -0.00002 0.00000 0.00001 0.00000 2.50398 R11 2.57680 0.00007 0.00001 0.00006 0.00006 2.57686 R12 2.50528 0.00004 0.00010 -0.00014 -0.00004 2.50524 R13 2.46811 0.00005 -0.00005 0.00018 0.00013 2.46824 R14 2.61982 0.00001 0.00001 -0.00001 0.00000 2.61982 R15 2.20007 0.00012 0.00001 0.00004 0.00005 2.20011 R16 2.04399 -0.00003 0.00001 -0.00006 -0.00005 2.04393 R17 2.04197 -0.00004 0.00001 -0.00009 -0.00008 2.04189 R18 2.95340 0.00002 0.00000 0.00001 0.00002 2.95342 R19 2.06071 -0.00005 0.00002 -0.00012 -0.00010 2.06061 R20 2.06015 -0.00005 0.00000 -0.00009 -0.00009 2.06006 R21 2.97873 0.00009 -0.00012 0.00042 0.00030 2.97903 R22 2.89495 0.00003 -0.00006 0.00019 0.00013 2.89508 R23 2.91603 -0.00002 0.00001 -0.00007 -0.00005 2.91597 R24 2.85525 -0.00001 0.00001 -0.00006 -0.00005 2.85520 R25 2.06460 -0.00005 0.00005 -0.00018 -0.00014 2.06447 R26 2.06403 -0.00004 0.00003 -0.00011 -0.00009 2.06395 R27 2.06563 -0.00006 0.00003 -0.00016 -0.00013 2.06550 R28 2.06430 -0.00005 -0.00002 -0.00005 -0.00007 2.06423 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04061 -0.00003 0.00001 -0.00006 -0.00006 2.04055 R31 2.78482 0.00002 -0.00001 0.00006 0.00005 2.78487 R32 2.70608 -0.00006 0.00002 -0.00014 -0.00012 2.70596 R33 2.65840 0.00005 -0.00001 0.00009 0.00008 2.65848 R34 2.65706 0.00006 -0.00006 0.00020 0.00014 2.65720 R35 2.62251 -0.00001 0.00006 -0.00013 -0.00007 2.62244 R36 2.04943 -0.00005 0.00001 -0.00010 -0.00009 2.04934 R37 2.65749 0.00003 -0.00006 0.00015 0.00010 2.65759 R38 2.04907 -0.00003 -0.00001 -0.00004 -0.00005 2.04902 R39 2.65541 0.00004 -0.00001 0.00008 0.00007 2.65548 R40 2.62471 -0.00001 0.00006 -0.00013 -0.00007 2.62464 R41 2.04932 -0.00003 -0.00002 0.00000 -0.00003 2.04930 R42 2.04727 -0.00003 0.00001 -0.00008 -0.00007 2.04720 R43 2.64477 0.00001 0.00003 -0.00005 -0.00002 2.64475 R44 2.64450 -0.00005 -0.00003 0.00001 -0.00002 2.64448 R45 2.62507 -0.00001 -0.00004 0.00008 0.00003 2.62510 R46 2.04412 -0.00001 0.00000 -0.00002 -0.00002 2.04411 R47 2.62432 0.00002 -0.00004 0.00009 0.00005 2.62437 R48 2.63528 -0.00004 0.00003 -0.00011 -0.00007 2.63521 R49 2.04805 -0.00001 0.00000 -0.00003 -0.00003 2.04802 R50 2.62300 0.00002 0.00003 -0.00004 -0.00001 2.62299 R51 2.04853 -0.00003 0.00001 -0.00007 -0.00006 2.04847 A1 1.55929 -0.00001 -0.00007 0.00011 0.00005 1.55934 A2 1.86059 0.00007 0.00023 -0.00017 0.00005 1.86064 A3 1.90932 0.00004 0.00007 -0.00003 0.00004 1.90936 A4 2.11285 -0.00004 -0.00015 0.00029 0.00014 2.11299 A5 2.26085 0.00000 0.00006 -0.00022 -0.00016 2.26069 A6 1.78755 -0.00003 -0.00009 0.00004 -0.00005 1.78750 A7 1.78665 -0.00005 -0.00010 0.00006 -0.00005 1.78661 A8 1.96509 -0.00002 0.00003 -0.00013 -0.00010 1.96499 A9 2.01070 0.00004 0.00011 -0.00005 0.00006 2.01076 A10 2.12191 -0.00002 -0.00003 -0.00005 -0.00008 2.12183 A11 2.15055 -0.00001 -0.00007 0.00009 0.00002 2.15057 A12 1.93055 0.00000 0.00002 -0.00002 0.00000 1.93054 A13 2.14617 -0.00003 0.00002 -0.00011 -0.00009 2.14608 A14 2.20641 0.00002 -0.00004 0.00014 0.00010 2.20651 A15 1.97732 0.00001 0.00001 0.00014 0.00014 1.97746 A16 1.89310 0.00000 -0.00010 0.00016 0.00007 1.89316 A17 1.85766 0.00001 -0.00015 0.00039 0.00024 1.85790 A18 1.92565 -0.00001 0.00008 -0.00019 -0.00010 1.92555 A19 1.91175 -0.00001 0.00003 -0.00018 -0.00014 1.91161 A20 1.89568 -0.00001 0.00012 -0.00033 -0.00021 1.89547 A21 1.91633 -0.00001 -0.00010 0.00013 0.00003 1.91635 A22 1.92315 0.00001 0.00029 -0.00040 -0.00011 1.92304 A23 1.86992 0.00005 0.00007 0.00026 0.00034 1.87025 A24 1.90662 0.00001 -0.00019 0.00022 0.00003 1.90666 A25 1.91860 -0.00004 -0.00004 -0.00009 -0.00014 1.91847 A26 1.92904 -0.00002 -0.00003 -0.00012 -0.00015 1.92889 A27 1.95003 -0.00001 0.00020 -0.00033 -0.00012 1.94990 A28 1.93455 0.00000 0.00019 -0.00043 -0.00023 1.93432 A29 1.88092 0.00001 -0.00022 0.00050 0.00029 1.88121 A30 1.91013 0.00002 -0.00012 0.00036 0.00024 1.91037 A31 1.89768 -0.00001 0.00003 -0.00012 -0.00009 1.89759 A32 1.88898 -0.00002 -0.00009 0.00002 -0.00008 1.88890 A33 1.92637 0.00003 0.00005 0.00006 0.00011 1.92648 A34 1.92393 -0.00002 -0.00001 -0.00010 -0.00011 1.92383 A35 1.93238 -0.00002 -0.00004 0.00002 -0.00002 1.93235 A36 1.89561 0.00000 -0.00002 0.00004 0.00002 1.89563 A37 1.89614 0.00000 0.00003 0.00001 0.00003 1.89617 A38 1.88846 0.00001 -0.00002 -0.00002 -0.00003 1.88842 A39 1.98012 0.00001 0.00002 0.00001 0.00003 1.98016 A40 2.14068 -0.00004 -0.00028 0.00057 0.00029 2.14098 A41 2.16204 0.00003 0.00024 -0.00058 -0.00034 2.16170 A42 1.93123 0.00003 0.00011 -0.00015 -0.00005 1.93119 A43 2.10388 -0.00003 -0.00008 0.00004 -0.00004 2.10384 A44 2.24785 0.00000 -0.00003 0.00009 0.00006 2.24791 A45 1.98895 -0.00001 -0.00009 0.00017 0.00007 1.98903 A46 2.08792 0.00003 0.00006 -0.00005 0.00002 2.08794 A47 2.20623 -0.00002 0.00003 -0.00012 -0.00009 2.20615 A48 2.11530 -0.00003 -0.00001 -0.00005 -0.00006 2.11524 A49 2.09630 0.00002 0.00006 -0.00006 -0.00001 2.09630 A50 2.07158 0.00001 -0.00004 0.00011 0.00007 2.07165 A51 2.11038 0.00001 0.00003 -0.00005 -0.00002 2.11036 A52 2.09792 0.00001 -0.00004 0.00012 0.00009 2.09801 A53 2.07474 -0.00002 0.00001 -0.00007 -0.00006 2.07468 A54 2.09191 -0.00003 0.00001 -0.00010 -0.00009 2.09182 A55 2.09840 0.00000 0.00002 -0.00008 -0.00006 2.09834 A56 2.09284 0.00004 -0.00002 0.00018 0.00015 2.09299 A57 2.09568 -0.00008 -0.00001 -0.00012 -0.00014 2.09554 A58 2.09714 0.00003 0.00004 -0.00007 -0.00003 2.09710 A59 2.09037 0.00005 -0.00003 0.00020 0.00017 2.09054 A60 2.09212 -0.00003 0.00001 -0.00012 -0.00011 2.09201 A61 2.09265 0.00003 -0.00001 0.00015 0.00013 2.09278 A62 2.09841 0.00000 0.00000 -0.00003 -0.00002 2.09839 A63 2.10997 0.00000 0.00003 -0.00004 -0.00001 2.10996 A64 2.08349 0.00001 -0.00001 0.00007 0.00006 2.08355 A65 2.08969 -0.00001 -0.00001 -0.00003 -0.00004 2.08964 A66 2.10463 0.00007 0.00003 0.00011 0.00014 2.10477 A67 2.13965 -0.00006 -0.00005 -0.00003 -0.00008 2.13957 A68 2.03885 -0.00001 0.00002 -0.00008 -0.00006 2.03879 A69 2.09409 0.00000 -0.00003 0.00005 0.00002 2.09411 A70 2.09033 0.00001 0.00007 -0.00008 -0.00002 2.09031 A71 2.09877 -0.00001 -0.00004 0.00003 -0.00001 2.09876 A72 2.06814 -0.00001 -0.00006 0.00006 0.00000 2.06814 A73 2.07491 0.00002 -0.00001 0.00006 0.00005 2.07496 A74 2.14013 0.00000 0.00007 -0.00012 -0.00005 2.14009 A75 2.06055 0.00000 -0.00006 0.00011 0.00005 2.06060 A76 2.10175 0.00001 0.00008 -0.00012 -0.00004 2.10172 A77 2.12089 -0.00001 -0.00002 0.00001 -0.00002 2.12087 A78 2.08082 -0.00001 0.00003 -0.00010 -0.00007 2.08076 A79 2.12055 -0.00001 -0.00004 0.00003 0.00000 2.12054 A80 2.08182 0.00002 0.00000 0.00007 0.00007 2.08189 A81 2.08081 -0.00005 -0.00002 -0.00008 -0.00010 2.08071 A82 2.05044 0.00003 0.00006 -0.00005 0.00001 2.05044 A83 2.15193 0.00003 -0.00003 0.00013 0.00010 2.15203 A84 3.13796 0.00029 0.00206 0.00280 0.00486 3.14282 A85 3.14297 -0.00006 -0.00099 0.00183 0.00084 3.14381 D1 -0.00016 0.00006 0.00054 0.00100 0.00154 0.00138 D2 3.11442 0.00003 -0.00015 0.00100 0.00086 3.11528 D3 0.00734 -0.00006 -0.00053 -0.00106 -0.00159 0.00575 D4 -3.11337 -0.00002 -0.00030 -0.00029 -0.00059 -3.11396 D5 1.27193 0.00002 -0.00026 0.00149 0.00123 1.27316 D6 -0.82887 0.00000 -0.00014 0.00138 0.00124 -0.82763 D7 -2.92827 -0.00001 -0.00032 0.00160 0.00128 -2.92699 D8 0.00033 0.00000 0.00010 -0.00020 -0.00009 0.00024 D9 3.12403 0.00000 -0.00057 0.00153 0.00095 3.12498 D10 -0.00098 0.00000 -0.00016 0.00032 0.00016 -0.00082 D11 -3.13230 0.00001 0.00020 -0.00013 0.00008 -3.13222 D12 -3.12270 -0.00001 0.00059 -0.00160 -0.00100 -3.12371 D13 0.02917 0.00001 0.00096 -0.00205 -0.00109 0.02809 D14 -1.54229 0.00001 -0.00091 0.00285 0.00194 -1.54035 D15 2.59658 0.00001 -0.00095 0.00288 0.00193 2.59851 D16 0.55971 0.00001 -0.00096 0.00298 0.00202 0.56173 D17 1.57742 0.00001 -0.00174 0.00496 0.00323 1.58064 D18 -0.56690 0.00001 -0.00178 0.00499 0.00321 -0.56368 D19 -2.60377 0.00002 -0.00179 0.00509 0.00330 -2.60047 D20 0.00042 0.00000 -0.00002 0.00001 0.00000 0.00042 D21 3.13428 0.00000 -0.00005 0.00016 0.00012 3.13440 D22 -0.00099 0.00000 -0.00008 0.00017 0.00009 -0.00090 D23 -3.13471 0.00000 -0.00005 0.00002 -0.00003 -3.13474 D24 0.00115 0.00000 0.00014 -0.00029 -0.00015 0.00100 D25 3.13202 -0.00001 -0.00024 0.00018 -0.00006 3.13196 D26 -0.00709 -0.00004 -0.00039 -0.00065 -0.00105 -0.00814 D27 -3.12129 -0.00001 0.00031 -0.00068 -0.00037 -3.12166 D28 0.01309 -0.00001 -0.00003 -0.00019 -0.00022 0.01287 D29 -3.14127 0.00001 0.00018 0.00009 0.00027 -3.14100 D30 0.93939 0.00001 -0.00078 0.00141 0.00063 0.94002 D31 3.05019 0.00002 -0.00060 0.00114 0.00054 3.05072 D32 -1.11351 -0.00002 -0.00078 0.00107 0.00028 -1.11323 D33 3.06560 0.00001 -0.00084 0.00158 0.00074 3.06634 D34 -1.10679 0.00003 -0.00067 0.00131 0.00064 -1.10615 D35 1.01270 -0.00002 -0.00084 0.00124 0.00039 1.01309 D36 -1.13163 -0.00001 -0.00061 0.00095 0.00033 -1.13130 D37 0.97917 0.00001 -0.00044 0.00068 0.00024 0.97940 D38 3.09865 -0.00003 -0.00062 0.00060 -0.00001 3.09864 D39 -1.06106 -0.00003 -0.00059 0.00076 0.00017 -1.06090 D40 1.07438 -0.00001 -0.00047 0.00069 0.00022 1.07460 D41 3.13845 -0.00002 -0.00061 0.00077 0.00016 3.13861 D42 3.11548 -0.00003 -0.00053 0.00071 0.00018 3.11566 D43 -1.03226 -0.00001 -0.00041 0.00064 0.00023 -1.03202 D44 1.03181 -0.00002 -0.00054 0.00072 0.00018 1.03199 D45 1.00233 0.00002 -0.00034 0.00076 0.00042 1.00275 D46 3.13777 0.00005 -0.00022 0.00069 0.00048 3.13825 D47 -1.08134 0.00003 -0.00035 0.00077 0.00042 -1.08092 D48 -0.00857 0.00001 0.00012 -0.00028 -0.00015 -0.00872 D49 -3.13799 0.00001 0.00039 -0.00090 -0.00051 -3.13850 D50 2.07295 0.00001 0.00002 -0.00002 0.00000 2.07295 D51 -1.05647 0.00001 0.00028 -0.00064 -0.00036 -1.05683 D52 -2.10421 -0.00002 -0.00026 0.00011 -0.00014 -2.10435 D53 1.04955 -0.00002 0.00001 -0.00051 -0.00050 1.04905 D54 1.01050 0.00001 -0.00037 0.00092 0.00055 1.01106 D55 3.10455 0.00001 -0.00036 0.00094 0.00059 3.10513 D56 -1.08966 -0.00001 -0.00041 0.00087 0.00046 -1.08920 D57 -1.13886 -0.00001 -0.00066 0.00143 0.00077 -1.13810 D58 0.95518 0.00000 -0.00065 0.00145 0.00080 0.95598 D59 3.04416 -0.00002 -0.00071 0.00138 0.00067 3.04483 D60 3.08425 0.00001 -0.00049 0.00127 0.00078 3.08502 D61 -1.10489 0.00002 -0.00048 0.00129 0.00081 -1.10409 D62 0.98409 0.00000 -0.00054 0.00122 0.00068 0.98477 D63 2.35962 0.00002 0.00134 -0.00206 -0.00072 2.35890 D64 -0.81182 -0.00002 0.00058 -0.00205 -0.00147 -0.81329 D65 -1.76506 0.00002 0.00164 -0.00251 -0.00087 -1.76593 D66 1.34668 -0.00001 0.00088 -0.00250 -0.00162 1.34507 D67 0.30044 0.00001 0.00155 -0.00244 -0.00089 0.29956 D68 -2.87100 -0.00002 0.00079 -0.00242 -0.00164 -2.87263 D69 -0.01293 0.00005 0.00043 0.00094 0.00138 -0.01156 D70 -3.14074 0.00003 0.00020 0.00064 0.00085 -3.13989 D71 3.10559 0.00001 0.00018 0.00009 0.00027 3.10586 D72 -0.02222 -0.00001 -0.00005 -0.00021 -0.00026 -0.02248 D73 2.88011 0.00000 -0.00052 0.00092 0.00039 2.88051 D74 -0.26341 0.00000 -0.00048 0.00091 0.00043 -0.26298 D75 -0.27598 0.00001 -0.00028 0.00124 0.00095 -0.27503 D76 2.86369 0.00002 -0.00024 0.00122 0.00099 2.86468 D77 3.13019 0.00000 0.00005 0.00002 0.00007 3.13026 D78 -0.02922 0.00001 0.00003 0.00015 0.00018 -0.02904 D79 -0.00950 0.00000 0.00000 0.00003 0.00003 -0.00947 D80 3.11427 0.00000 -0.00001 0.00016 0.00014 3.11441 D81 -3.13324 0.00000 -0.00005 -0.00003 -0.00008 -3.13332 D82 -0.00017 -0.00001 -0.00005 -0.00013 -0.00018 -0.00035 D83 0.00647 0.00000 0.00000 -0.00005 -0.00005 0.00643 D84 3.13955 -0.00001 -0.00001 -0.00014 -0.00015 3.13940 D85 0.00609 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13864 0.00000 -0.00002 0.00006 0.00004 3.13867 D87 -3.11792 0.00000 0.00001 -0.00010 -0.00009 -3.11801 D88 0.01463 0.00000 0.00000 -0.00007 -0.00007 0.01456 D89 3.13893 0.00000 -0.00005 0.00001 -0.00003 3.13890 D90 0.00049 0.00000 0.00001 -0.00007 -0.00006 0.00043 D91 0.00635 0.00000 -0.00003 -0.00002 -0.00005 0.00630 D92 -3.13209 0.00000 0.00002 -0.00010 -0.00008 -3.13217 D93 3.14127 0.00000 0.00005 -0.00003 0.00002 3.14129 D94 0.00318 0.00000 0.00004 0.00004 0.00008 0.00326 D95 -0.00347 0.00000 -0.00001 0.00005 0.00004 -0.00343 D96 -3.14156 0.00000 -0.00002 0.00012 0.00010 -3.14146 D97 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00007 D98 -3.13312 0.00001 0.00001 0.00010 0.00011 -3.13301 D99 3.13801 0.00000 0.00002 -0.00007 -0.00005 3.13795 D100 0.00496 0.00000 0.00002 0.00003 0.00005 0.00501 D101 -3.13010 0.00000 0.00016 -0.00035 -0.00019 -3.13029 D102 0.01165 0.00001 0.00021 -0.00027 -0.00005 0.01159 D103 0.00000 0.00000 -0.00008 0.00023 0.00015 0.00014 D104 -3.14144 0.00001 -0.00004 0.00032 0.00028 -3.14115 D105 -0.00893 0.00000 -0.00031 0.00077 0.00046 -0.00847 D106 3.13060 0.00000 -0.00010 0.00028 0.00018 3.13078 D107 -3.13878 0.00000 -0.00006 0.00017 0.00011 -3.13867 D108 0.00075 0.00000 0.00015 -0.00032 -0.00017 0.00058 D109 3.14094 0.00000 0.00001 -0.00004 -0.00004 3.14090 D110 -0.00068 0.00000 -0.00004 -0.00002 -0.00006 -0.00074 D111 -0.00082 -0.00001 -0.00004 -0.00013 -0.00017 -0.00099 D112 3.14076 -0.00001 -0.00009 -0.00011 -0.00020 3.14056 D113 -3.14100 0.00000 0.00006 -0.00010 -0.00004 -3.14104 D114 0.00053 0.00000 0.00000 -0.00001 -0.00001 0.00052 D115 0.00061 0.00000 0.00011 -0.00013 -0.00001 0.00060 D116 -3.14104 0.00000 0.00005 -0.00003 0.00002 -3.14102 D117 0.00013 0.00000 -0.00005 0.00005 0.00000 0.00012 D118 -3.14084 0.00000 -0.00004 -0.00001 -0.00004 -3.14088 D119 -3.14141 0.00000 0.00002 -0.00005 -0.00003 -3.14144 D120 0.00081 0.00000 0.00003 -0.00010 -0.00007 0.00074 D121 3.13874 0.00000 0.00012 -0.00030 -0.00018 3.13856 D122 -0.00082 0.00000 -0.00008 0.00018 0.00010 -0.00072 D123 -0.00347 0.00000 0.00011 -0.00025 -0.00014 -0.00361 D124 3.14015 0.00000 -0.00010 0.00023 0.00014 3.14029 Item Value Threshold Converged? Maximum Force 0.000288 0.000002 NO RMS Force 0.000034 0.000001 NO Maximum Displacement 0.008334 0.000006 NO RMS Displacement 0.001650 0.000004 NO Predicted change in Energy=-1.132999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978618 7.977850 6.707049 2 9 0 -1.993100 10.823356 2.784927 3 9 0 2.387426 9.341441 -0.083974 4 8 0 1.103485 8.427378 4.468937 5 7 0 1.120198 11.244146 5.079230 6 7 0 2.160304 10.969396 5.914292 7 7 0 2.665789 12.724136 4.565331 8 7 0 -0.491038 7.369127 6.503552 9 7 0 3.759246 4.165999 12.005961 10 6 0 3.055161 11.881914 5.564581 11 6 0 1.444509 12.289581 4.287550 12 6 0 -0.097112 10.448794 5.109793 13 6 0 -0.043043 9.199535 4.172228 14 6 0 -1.347167 8.338237 4.378568 15 6 0 -1.370273 7.105651 3.450531 16 6 0 -1.472271 7.888639 5.815596 17 6 0 -2.190908 7.268513 8.070174 18 6 0 -0.870427 7.016961 7.789632 19 6 0 2.975680 4.652236 11.295273 20 6 0 0.118476 6.416102 8.702212 21 6 0 -0.123383 6.331890 10.085513 22 6 0 0.806132 5.752828 10.937862 23 6 0 2.011905 5.247687 10.419480 24 6 0 2.268751 5.332831 9.040560 25 6 0 1.329537 5.911269 8.196564 26 6 0 0.079174 9.647503 2.712284 27 6 0 1.193164 9.284631 1.946736 28 6 0 1.297452 9.709070 0.628140 29 6 0 0.328977 10.493439 0.015385 30 6 0 -0.787031 10.862975 0.765437 31 6 0 -0.888706 10.438425 2.083022 32 1 0 4.018717 11.946001 6.051734 33 1 0 0.771752 12.696763 3.546521 34 1 0 0.928442 7.983730 5.323382 35 1 0 -2.205834 8.971068 4.142553 36 1 0 -2.741204 7.062658 8.976151 37 1 0 -1.038017 6.736173 10.505106 38 1 0 0.609410 5.696232 12.002660 39 1 0 3.197798 4.943870 8.638575 40 1 0 1.526335 5.968562 7.132800 41 1 0 1.970326 8.673473 2.385561 42 1 0 0.446443 10.804142 -1.016221 43 1 0 -1.576690 11.473521 0.342667 44 1 0 -0.935874 11.090366 4.837957 45 1 0 -0.227925 10.124165 6.142218 46 1 0 -0.490609 6.482082 3.624432 47 1 0 -2.265076 6.507062 3.639487 48 1 0 -1.379645 7.411599 2.401948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944814 0.000000 3 F 8.761951 5.442028 0.000000 4 O 4.677048 4.262093 4.817989 0.000000 5 N 5.488057 3.890181 5.646665 2.882172 0.000000 6 N 5.998860 5.202405 6.219407 3.109305 1.361851 7 N 7.679420 5.337419 5.756401 4.572987 2.200753 8 N 2.569048 5.293020 7.454601 2.793216 4.431766 9 N 9.381230 12.745091 13.222466 9.056442 10.249114 10 C 7.276910 5.859347 6.229450 4.116223 2.094372 11 C 6.633931 4.028007 5.356384 3.881471 1.350877 12 C 4.118236 3.023255 5.862966 2.436853 1.454428 13 C 4.066377 2.892079 4.903322 1.413786 2.521153 14 C 2.865891 3.022042 5.904904 2.453938 3.875967 15 C 3.735293 3.827829 5.622435 2.983889 5.097278 16 C 1.752634 4.250739 7.198113 2.956053 4.303784 17 C 1.726777 6.372588 9.578534 5.016463 5.976189 18 C 2.557296 6.387183 8.832354 4.112495 5.401662 19 C 8.219803 11.627445 12.321605 8.022198 9.248529 20 C 4.001465 7.674432 9.534297 4.789164 6.118779 21 C 4.719700 8.773122 10.898625 6.119003 7.123175 22 C 6.097117 10.000815 11.698697 7.006327 8.035968 23 C 6.792736 10.267159 11.279290 6.807688 8.079043 24 C 6.322679 9.351052 9.966954 5.642145 7.207978 25 C 5.004958 8.028345 9.025105 4.503011 6.180709 26 C 5.300563 2.383742 3.638785 2.371444 3.038985 27 C 6.463127 3.636278 2.356538 2.665413 3.695611 28 C 7.631187 4.089143 1.352886 4.053650 4.711695 29 C 7.876975 3.629222 2.360970 4.970171 5.179973 30 C 6.959148 2.352555 3.621289 4.818931 4.731979 31 C 5.639484 1.364012 4.078270 3.702125 3.696233 32 H 8.070833 6.933563 6.862343 4.835755 3.136842 33 H 6.806052 3.425505 5.200873 4.380474 2.140259 34 H 4.144838 4.800275 5.762943 0.978539 3.275162 35 H 2.856627 2.306376 6.252898 3.369528 4.136029 36 H 2.458204 7.282428 10.657465 6.079397 6.897917 37 H 4.442176 8.787400 11.430209 6.624314 7.376980 38 H 6.791408 10.864026 12.748946 8.028714 8.886740 39 H 7.147303 9.786673 9.801949 5.822959 7.528535 40 H 4.951071 7.406716 8.012466 3.649759 5.675727 41 H 6.606904 4.526615 2.592057 2.269897 3.819284 42 H 8.908864 4.516687 2.603073 6.013956 6.148338 43 H 7.395300 2.561396 4.521283 5.786919 5.455350 44 H 4.165820 2.324640 6.190998 3.374414 2.075883 45 H 3.534403 3.856956 6.798396 2.729763 2.049814 46 H 4.234387 4.670001 5.496480 2.653018 5.233392 47 H 3.475959 4.408474 6.598760 3.965199 5.997741 48 H 4.627228 3.487561 4.908658 3.386766 5.301459 6 7 8 9 10 6 N 0.000000 7 N 2.270313 0.000000 8 N 4.509854 6.511403 0.000000 9 N 9.270989 11.392994 7.655157 0.000000 10 C 1.325049 1.363616 5.815706 10.075835 0.000000 11 C 2.213943 1.325717 5.733051 11.442223 2.095519 12 C 2.452381 3.620392 3.403247 10.094659 3.492490 13 C 3.319930 4.462635 2.997694 10.057895 4.328125 14 C 4.645837 5.947672 2.487507 10.082666 5.774492 15 C 5.784775 7.007135 3.188011 10.399466 6.845900 16 C 4.764075 6.486041 1.306138 8.918937 6.042093 17 C 6.105523 8.101559 2.313869 7.779482 7.421773 18 C 5.322027 7.448005 1.386347 6.880355 6.635424 19 C 8.338243 10.513977 6.508472 1.164251 9.225801 20 C 5.716122 7.962027 2.472624 5.406748 6.952981 21 C 6.642347 8.894532 3.747195 4.842934 7.832288 22 C 7.367673 9.626349 4.894709 3.518486 8.455529 23 C 7.284002 9.518188 5.108788 2.596184 8.286820 24 C 6.446408 8.649664 4.266068 3.518050 7.455961 25 C 5.611024 7.834958 2.882035 4.843651 6.749349 26 C 4.041208 4.426062 4.459804 11.400098 4.688782 27 C 4.417612 4.566822 5.222094 11.574678 4.827185 28 C 5.502394 5.144360 6.572252 12.893443 5.672674 29 C 6.194950 5.580207 7.247763 13.984890 6.336680 30 C 5.933702 5.461234 6.724623 13.851624 6.231569 31 C 4.925142 4.901098 5.396278 12.625826 5.455180 32 H 2.103888 2.155296 6.441258 9.800437 1.081604 33 H 3.243180 2.150837 6.222731 12.379870 3.154441 34 H 3.283422 5.105336 1.945626 8.200328 4.447127 35 H 5.118158 6.164168 3.328823 10.977434 6.178450 36 H 6.975841 8.985723 3.357218 7.734742 8.274169 37 H 7.016053 9.211666 4.088061 5.645537 8.224448 38 H 8.202424 10.437144 5.852328 3.501869 9.257064 39 H 6.693659 8.798118 4.903845 3.501370 7.589877 40 H 5.186041 7.316285 2.535218 5.655335 6.305898 41 H 4.214178 4.652197 4.971668 10.773562 4.645118 42 H 7.141193 6.305997 8.320167 14.987221 7.160583 43 H 6.727725 6.115027 7.482059 14.761589 6.992082 44 H 3.280160 3.964278 4.101184 11.016864 4.133145 45 H 2.543621 4.197618 2.791061 9.261790 3.768554 46 H 5.692697 7.057718 3.012671 9.678612 6.744987 47 H 6.683648 7.988906 3.477533 10.572176 7.803841 48 H 6.125824 7.019174 4.196973 11.365702 7.046521 11 12 13 14 15 11 C 0.000000 12 C 2.537947 0.000000 13 C 3.431399 1.562882 0.000000 14 C 4.838890 2.559644 1.576436 0.000000 15 C 5.957913 3.943437 2.582002 1.543067 0.000000 16 C 5.496437 2.990588 2.542007 1.510907 2.493393 17 C 7.261930 4.823073 4.851408 3.934992 4.694792 18 C 6.739735 4.422333 4.305091 3.688958 4.368697 19 C 10.477677 9.016779 8.973761 8.950666 9.297663 20 C 7.466282 5.405049 5.319243 4.953444 5.502000 21 C 8.459831 6.458125 6.572426 6.171896 6.795324 22 C 9.346834 7.538855 7.640333 7.371931 7.913722 23 C 9.354720 7.726075 7.672553 7.571492 7.966016 24 C 8.465628 6.871776 6.632982 6.621291 6.901725 25 C 7.481743 5.670327 5.375123 5.256616 5.589307 26 C 3.365439 2.534007 1.532008 2.554433 3.017767 27 C 3.817370 3.609019 2.547207 3.641806 3.685181 28 C 4.480172 4.751548 3.823233 4.789457 4.675514 29 C 4.766753 5.112391 4.369431 5.147011 5.115152 30 C 4.406842 4.418254 3.863519 4.443284 4.654823 31 C 3.705484 3.128589 2.571920 3.144918 3.634469 32 H 3.139577 4.479836 5.251049 6.678934 7.696522 33 H 1.080520 2.872649 3.644998 4.917202 5.988157 34 H 4.458657 2.678417 1.935748 2.489327 3.092359 35 H 4.935438 2.750625 2.175027 1.092468 2.157971 36 H 8.174588 5.779780 5.909652 4.970735 5.693310 37 H 8.698349 6.616514 6.867566 6.340082 7.072053 38 H 10.182955 8.402240 8.603168 8.302720 8.890699 39 H 8.715785 7.322084 6.968643 7.094089 7.242677 40 H 6.932346 5.176931 4.654796 4.632296 4.821039 41 H 4.119501 3.853246 2.742731 3.884613 3.840810 42 H 5.597557 6.160338 5.452922 6.196892 6.077101 43 H 5.035444 5.095558 4.710480 5.115778 5.364672 44 H 2.721633 1.090428 2.194444 2.820357 4.241651 45 H 3.305428 1.090136 2.184029 2.748218 4.202566 46 H 6.157228 4.253933 2.808015 2.178928 1.092194 47 H 6.900618 4.732771 3.531381 2.177613 1.093017 48 H 5.943572 4.266365 2.849054 2.183286 1.092345 16 17 18 19 20 16 C 0.000000 17 C 2.446246 0.000000 18 C 2.240280 1.373191 0.000000 19 C 7.764369 6.628710 5.716115 0.000000 20 C 3.609902 2.541521 1.473690 4.242500 0.000000 21 C 4.740797 3.035377 2.509674 3.726788 1.406808 22 C 5.999201 4.416241 3.784208 2.458858 2.431241 23 C 6.349004 5.221745 4.284188 1.431935 2.810565 24 C 5.561276 4.957527 3.775652 2.459002 2.431386 25 C 4.174820 3.775131 2.495593 3.727861 1.406131 26 C 3.889875 6.286482 5.796633 10.344570 6.806081 27 C 4.901165 7.281015 6.598498 10.584498 7.417538 28 C 6.155894 8.573730 7.951988 11.923747 8.799106 29 C 6.608474 9.034910 8.600197 12.975383 9.598435 30 C 5.900876 8.261369 8.008626 12.790962 9.142594 31 C 4.557858 6.898555 6.653732 11.544654 7.810709 32 H 6.831464 8.031964 7.156777 9.043320 7.267510 33 H 5.770823 7.662030 7.277424 11.384853 8.151971 34 H 2.452497 4.217434 3.202024 7.138173 3.811823 35 H 2.123404 4.280786 4.347762 9.831674 5.720207 36 H 3.504503 1.079812 2.215789 6.623535 2.944630 37 H 4.848531 2.746167 2.735091 4.590960 2.165720 38 H 6.886204 5.077233 4.656592 2.681335 3.413530 39 H 6.200840 5.896202 4.644229 2.681871 3.413758 40 H 3.796493 4.048017 2.697228 4.599945 2.155323 41 H 4.922660 7.183635 6.325969 9.826700 6.958818 42 H 7.671724 10.100439 9.675739 13.993422 10.668195 43 H 6.543335 8.818942 8.707297 13.682601 9.916303 44 H 3.390362 5.160320 5.030835 9.922031 6.155718 45 H 2.579274 3.965484 3.575122 8.170622 4.519214 46 H 2.782673 4.824326 4.216545 8.614250 5.114606 47 H 2.696803 4.496254 4.407805 9.461340 5.596497 48 H 3.448063 5.727775 5.426065 10.279794 6.552000 21 22 23 24 25 21 C 0.000000 22 C 1.387736 0.000000 23 C 2.417951 1.406334 0.000000 24 C 2.795058 2.432160 1.405219 0.000000 25 C 2.419922 2.795312 2.418124 1.388900 0.000000 26 C 8.086954 9.130010 9.082659 7.966035 6.752790 27 C 8.757378 9.667666 9.420969 8.191212 7.103416 28 C 10.142289 11.053669 10.783539 9.532245 8.467902 29 C 10.905531 11.916441 11.772653 10.575839 9.430222 30 C 10.384362 11.494781 11.513733 10.411434 9.177195 31 C 9.027137 10.160486 10.239816 9.189339 7.924086 32 H 8.058946 8.517649 8.244508 7.465218 6.946220 33 H 9.169040 10.141565 10.210988 9.308757 8.244814 34 H 5.149058 6.042703 5.884729 4.758267 3.565269 35 H 6.827931 8.099706 8.429277 7.566317 6.188394 36 H 2.935590 4.259995 5.288607 5.300575 4.301672 37 H 1.084462 2.134275 3.394841 3.879300 3.408099 38 H 2.148604 1.084296 2.162092 3.414602 3.879586 39 H 3.879494 3.414849 2.161081 1.084441 2.149799 40 H 3.401778 3.878625 3.399663 2.143568 1.083331 41 H 8.316002 9.111935 8.733933 7.452379 6.465921 42 H 11.982246 12.982497 12.810157 11.592881 10.468785 43 H 11.111774 12.274458 12.376639 11.320284 10.053283 44 H 7.130223 8.290521 8.601145 7.815414 6.575361 45 H 5.471915 6.570849 6.862350 6.131122 4.939080 46 H 6.473251 7.463217 7.345678 6.186218 4.954105 47 H 6.794761 7.954085 8.114610 7.148845 5.834651 48 H 7.860098 8.966101 8.970282 7.855141 6.570254 26 27 28 29 30 26 C 0.000000 27 C 1.399541 0.000000 28 C 2.414880 1.389143 0.000000 29 C 2.837477 2.436832 1.388757 0.000000 30 C 2.453140 2.794246 2.386506 1.394492 0.000000 31 C 1.399400 2.384114 2.725422 2.400188 1.388025 32 H 5.652876 5.649571 6.467187 7.222301 7.225863 33 H 3.236294 3.792037 4.209467 4.185643 3.677909 34 H 3.210487 3.628245 5.015801 5.901935 5.657540 35 H 2.779297 4.058709 5.016846 5.077046 4.122769 36 H 7.339753 8.356380 9.643833 10.074303 9.256188 37 H 8.393570 9.204265 10.575773 11.225861 10.580862 38 H 10.109638 10.692941 12.081224 12.914589 12.446705 39 H 8.183575 8.224444 9.512387 10.648345 10.625487 40 H 5.930417 6.164623 7.506956 8.518555 8.357646 41 H 2.152194 1.081695 2.147964 3.409405 3.875789 42 H 3.921026 3.412567 2.151121 1.083764 2.167769 43 H 3.419256 3.877675 3.384593 2.167773 1.084003 44 H 2.762365 4.019035 4.961681 5.021292 4.081578 45 H 3.476487 4.508479 5.736212 6.163164 5.456025 46 H 3.343136 3.674784 4.752723 5.457832 5.239651 47 H 4.027106 4.747601 5.657974 5.979501 5.423906 48 H 2.687700 3.214781 3.948622 4.255914 3.865405 31 32 33 34 35 31 C 0.000000 32 H 6.488934 0.000000 33 H 3.162126 4.169235 0.000000 34 H 4.452807 5.077389 5.039292 0.000000 35 H 2.851250 7.158228 4.806462 3.491831 0.000000 36 H 7.895744 8.837182 8.576997 5.259029 5.224205 37 H 9.201111 8.517358 9.339476 5.680987 6.844022 38 H 11.096484 9.278821 10.979075 7.067332 8.968358 39 H 9.479711 7.509693 9.587600 5.037979 8.101344 40 H 7.163264 6.565854 7.661559 2.773513 5.646743 41 H 3.373522 5.324112 4.355603 3.192500 4.540473 42 H 3.394360 8.001310 4.950399 6.955401 6.083393 43 H 2.138593 8.007825 4.156463 6.577374 4.593171 44 H 2.831416 5.172363 2.676622 3.655475 2.566673 45 H 4.124616 4.621823 3.788834 2.566931 3.039805 46 H 4.264631 7.488674 6.342073 2.674900 3.066839 47 H 4.446638 8.653730 6.895170 3.900591 2.515534 48 H 3.082922 7.938769 5.819924 3.766879 2.478757 36 37 38 39 40 36 H 0.000000 37 H 2.311956 0.000000 38 H 4.717361 2.457267 0.000000 39 H 6.314662 4.963709 4.310785 0.000000 40 H 4.775655 4.305528 4.962908 2.472072 0.000000 41 H 8.260091 8.873007 10.158968 7.383549 5.481783 42 H 11.135855 12.308247 13.986013 11.624449 9.537061 43 H 9.764673 11.225320 13.195133 11.586810 9.275734 44 H 6.050314 7.147448 9.100416 8.325344 6.128757 45 H 4.870376 5.582968 7.392733 6.693492 4.618194 46 H 5.834650 6.907090 8.486596 6.411870 4.079267 47 H 5.386591 6.978172 8.880471 7.568186 5.183436 48 H 6.722778 8.138432 9.953517 8.120234 5.736553 41 42 43 44 45 41 H 0.000000 42 H 4.293494 0.000000 43 H 4.959336 2.527392 0.000000 44 H 4.505731 6.021970 4.556872 0.000000 45 H 4.587950 7.222215 6.105303 1.770828 0.000000 46 H 3.520397 6.410454 6.071575 4.786146 4.435428 47 H 4.919786 6.891505 6.000718 4.920344 4.847378 48 H 3.579791 5.150516 4.558363 4.434456 4.761732 46 47 48 46 H 0.000000 47 H 1.774706 0.000000 48 H 1.774501 1.770220 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268625 0.0712650 0.0648359 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 3103.2360554721 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000504 0.000516 -0.000821 Rot= 1.000000 -0.000022 -0.000008 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3655. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3696 3603. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3655. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 3694 3593. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44353175 A.U. after 8 cycles NFock= 8 Conv=0.35D-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 -0.000012911 0.000026446 0.000024592 2 9 0.000032223 -0.000014969 -0.000008768 3 9 0.000068131 -0.000024369 -0.000036546 4 8 0.000062597 -0.000041916 0.000048200 5 7 0.000036875 0.000100236 -0.000049356 6 7 0.000004255 -0.000004903 0.000020175 7 7 0.000055031 0.000067308 -0.000015133 8 7 -0.000028636 0.000003640 0.000032688 9 7 0.000035000 0.000039311 0.000091619 10 6 -0.000013437 -0.000055886 0.000020961 11 6 -0.000044382 -0.000057083 -0.000008982 12 6 -0.000050312 -0.000050070 0.000025606 13 6 -0.000028319 0.000022669 -0.000069589 14 6 -0.000076031 -0.000016896 -0.000026440 15 6 0.000013130 -0.000004411 -0.000007091 16 6 0.000035057 -0.000019182 -0.000009878 17 6 -0.000003608 -0.000011561 -0.000054679 18 6 0.000026452 0.000000136 0.000028916 19 6 -0.000029653 -0.000100366 -0.000164771 20 6 -0.000003774 0.000003541 -0.000016512 21 6 -0.000031631 0.000010487 -0.000015026 22 6 0.000032985 -0.000011638 0.000035140 23 6 -0.000035120 0.000057627 0.000070482 24 6 0.000066538 -0.000028834 0.000002812 25 6 -0.000027048 0.000016920 0.000007919 26 6 -0.000055215 0.000015487 0.000014207 27 6 0.000012246 0.000015591 -0.000014639 28 6 -0.000064536 0.000026679 0.000062844 29 6 -0.000004689 -0.000010861 -0.000012207 30 6 -0.000003001 0.000008765 -0.000014503 31 6 -0.000004040 0.000018384 0.000055132 32 1 -0.000000581 -0.000002085 -0.000005663 33 1 -0.000013259 -0.000008759 0.000018095 34 1 0.000042156 0.000002738 -0.000015049 35 1 0.000010572 0.000004621 0.000019483 36 1 -0.000002585 0.000009265 -0.000012282 37 1 0.000011876 -0.000013444 -0.000005008 38 1 0.000002036 0.000002450 -0.000018100 39 1 -0.000017661 0.000007240 0.000003782 40 1 -0.000003630 -0.000007777 0.000006622 41 1 0.000001522 -0.000011875 -0.000012540 42 1 -0.000006446 0.000002710 0.000001630 43 1 0.000011522 -0.000002649 0.000000277 44 1 0.000027927 0.000002886 -0.000011425 45 1 -0.000001873 0.000019114 -0.000005784 46 1 -0.000014456 -0.000002686 -0.000009090 47 1 -0.000000153 0.000012591 0.000000758 48 1 -0.000011142 0.000005381 0.000027124 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164771 RMS 0.000034308 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 0.000130715 RMS 0.000022032 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -7.18D-07 DEPred=-1.13D-06 R= 6.33D-01 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 3.5676D-01 3.1064D-02 Trust test= 6.33D-01 RLast= 1.04D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00187 0.00232 0.00338 0.00716 0.00881 Eigenvalues --- 0.00902 0.01086 0.01203 0.01499 0.01557 Eigenvalues --- 0.01728 0.01742 0.01890 0.02017 0.02020 Eigenvalues --- 0.02081 0.02092 0.02098 0.02121 0.02128 Eigenvalues --- 0.02129 0.02132 0.02159 0.02161 0.02168 Eigenvalues --- 0.02180 0.02189 0.02197 0.02213 0.02226 Eigenvalues --- 0.02242 0.02310 0.02425 0.02445 0.02500 Eigenvalues --- 0.02880 0.04345 0.04432 0.04945 0.05082 Eigenvalues --- 0.05431 0.05512 0.05583 0.05958 0.06149 Eigenvalues --- 0.07019 0.07962 0.08024 0.09682 0.12739 Eigenvalues --- 0.15672 0.15940 0.15986 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16003 0.16021 0.16065 0.16532 0.17749 Eigenvalues --- 0.18263 0.19082 0.20452 0.22021 0.22053 Eigenvalues --- 0.22381 0.22902 0.22973 0.23348 0.23651 Eigenvalues --- 0.23853 0.24228 0.24618 0.24790 0.24996 Eigenvalues --- 0.25000 0.25011 0.25038 0.25243 0.25711 Eigenvalues --- 0.26652 0.27901 0.28213 0.28606 0.29056 Eigenvalues --- 0.30005 0.31908 0.32246 0.34287 0.34423 Eigenvalues --- 0.34480 0.34578 0.34790 0.34937 0.35219 Eigenvalues --- 0.35307 0.35383 0.35391 0.35421 0.35465 Eigenvalues --- 0.35527 0.35698 0.35809 0.35912 0.35950 Eigenvalues --- 0.37153 0.38139 0.40534 0.41148 0.41865 Eigenvalues --- 0.42427 0.42528 0.44410 0.44775 0.45099 Eigenvalues --- 0.46031 0.46075 0.46199 0.46385 0.46700 Eigenvalues --- 0.47169 0.47488 0.48156 0.49085 0.50679 Eigenvalues --- 0.51173 0.52063 0.52793 0.54344 0.58455 Eigenvalues --- 0.62018 0.63492 1.25463 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.97167293D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66072 0.23158 0.04392 0.03942 0.02436 Iteration 1 RMS(Cart)= 0.00161664 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000136 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 3.31200 0.00000 0.00005 -0.00010 -0.00005 3.31195 R2 3.26313 -0.00003 -0.00002 -0.00005 -0.00007 3.26306 R3 2.57761 -0.00004 -0.00004 0.00000 -0.00004 2.57757 R4 2.55658 0.00008 0.00010 -0.00003 0.00006 2.55665 R5 2.67167 0.00011 0.00008 0.00010 0.00018 2.67185 R6 1.84917 -0.00002 0.00005 -0.00014 -0.00009 1.84908 R7 2.57353 0.00000 0.00001 -0.00004 -0.00002 2.57350 R8 2.55279 -0.00005 -0.00007 0.00006 -0.00001 2.55277 R9 2.74847 0.00003 0.00003 0.00008 0.00011 2.74858 R10 2.50398 -0.00002 0.00000 -0.00001 -0.00001 2.50397 R11 2.57686 0.00004 -0.00001 0.00010 0.00008 2.57694 R12 2.50524 0.00006 0.00006 -0.00002 0.00004 2.50528 R13 2.46824 0.00002 -0.00005 0.00012 0.00007 2.46831 R14 2.61982 0.00001 0.00001 0.00000 0.00000 2.61982 R15 2.20011 0.00006 -0.00001 0.00006 0.00005 2.20017 R16 2.04393 0.00000 0.00001 -0.00005 -0.00003 2.04390 R17 2.04189 -0.00001 0.00002 -0.00007 -0.00005 2.04184 R18 2.95342 0.00001 0.00000 0.00002 0.00002 2.95344 R19 2.06061 -0.00002 0.00003 -0.00011 -0.00008 2.06053 R20 2.06006 -0.00001 0.00002 -0.00007 -0.00006 2.06000 R21 2.97903 0.00006 -0.00013 0.00036 0.00023 2.97926 R22 2.89508 -0.00003 -0.00006 0.00008 0.00002 2.89509 R23 2.91597 -0.00001 0.00002 -0.00007 -0.00005 2.91593 R24 2.85520 0.00001 0.00002 -0.00004 -0.00002 2.85518 R25 2.06447 -0.00001 0.00004 -0.00012 -0.00007 2.06439 R26 2.06395 -0.00001 0.00003 -0.00009 -0.00006 2.06389 R27 2.06550 -0.00001 0.00004 -0.00012 -0.00008 2.06543 R28 2.06423 -0.00002 0.00001 -0.00008 -0.00008 2.06416 R29 2.59496 0.00000 0.00000 0.00000 0.00000 2.59496 R30 2.04055 -0.00001 0.00002 -0.00006 -0.00004 2.04050 R31 2.78487 0.00001 -0.00002 0.00006 0.00004 2.78491 R32 2.70596 -0.00002 0.00004 -0.00012 -0.00008 2.70589 R33 2.65848 0.00000 -0.00002 0.00007 0.00004 2.65853 R34 2.65720 -0.00001 -0.00006 0.00012 0.00006 2.65726 R35 2.62244 0.00004 0.00004 -0.00003 0.00001 2.62245 R36 2.04934 -0.00002 0.00002 -0.00009 -0.00007 2.04926 R37 2.65759 -0.00001 -0.00004 0.00008 0.00004 2.65762 R38 2.04902 -0.00002 0.00000 -0.00006 -0.00005 2.04897 R39 2.65548 0.00000 -0.00002 0.00005 0.00003 2.65551 R40 2.62464 0.00003 0.00004 -0.00004 0.00000 2.62464 R41 2.04930 -0.00002 0.00000 -0.00004 -0.00004 2.04925 R42 2.04720 -0.00001 0.00002 -0.00007 -0.00005 2.04715 R43 2.64475 0.00002 0.00001 0.00000 0.00002 2.64476 R44 2.64448 -0.00003 0.00000 -0.00006 -0.00006 2.64442 R45 2.62510 -0.00002 -0.00003 0.00002 -0.00001 2.62509 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04410 R47 2.62437 0.00000 -0.00003 0.00006 0.00003 2.62440 R48 2.63521 0.00000 0.00003 -0.00007 -0.00003 2.63517 R49 2.04802 0.00000 0.00001 -0.00002 -0.00002 2.04800 R50 2.62299 0.00002 0.00002 0.00000 0.00002 2.62301 R51 2.04847 -0.00001 0.00002 -0.00006 -0.00005 2.04842 A1 1.55934 -0.00001 -0.00004 0.00002 -0.00002 1.55932 A2 1.86064 0.00007 0.00004 0.00025 0.00029 1.86093 A3 1.90936 0.00003 0.00003 0.00003 0.00006 1.90941 A4 2.11299 -0.00002 -0.00009 0.00012 0.00002 2.11302 A5 2.26069 -0.00001 0.00006 -0.00013 -0.00007 2.26061 A6 1.78750 -0.00001 -0.00004 0.00000 -0.00004 1.78746 A7 1.78661 -0.00003 -0.00004 -0.00002 -0.00006 1.78655 A8 1.96499 0.00001 0.00004 -0.00008 -0.00004 1.96495 A9 2.01076 0.00001 0.00004 0.00000 0.00005 2.01081 A10 2.12183 0.00000 0.00000 -0.00004 -0.00004 2.12179 A11 2.15057 -0.00001 -0.00004 0.00003 -0.00001 2.15056 A12 1.93054 0.00000 0.00001 -0.00001 0.00000 1.93054 A13 2.14608 -0.00002 0.00004 -0.00016 -0.00012 2.14596 A14 2.20651 0.00002 -0.00005 0.00017 0.00012 2.20663 A15 1.97746 0.00001 -0.00002 0.00008 0.00006 1.97753 A16 1.89316 -0.00002 -0.00005 -0.00011 -0.00015 1.89301 A17 1.85790 0.00000 -0.00014 0.00035 0.00021 1.85811 A18 1.92555 0.00000 0.00008 -0.00021 -0.00013 1.92543 A19 1.91161 0.00001 0.00003 0.00006 0.00008 1.91170 A20 1.89547 0.00000 0.00010 -0.00017 -0.00007 1.89540 A21 1.91635 0.00001 -0.00008 0.00015 0.00007 1.91643 A22 1.92304 0.00003 0.00012 0.00008 0.00020 1.92325 A23 1.87025 -0.00001 -0.00009 0.00032 0.00024 1.87049 A24 1.90666 -0.00001 -0.00007 -0.00003 -0.00010 1.90656 A25 1.91847 -0.00002 0.00006 -0.00036 -0.00029 1.91817 A26 1.92889 0.00001 0.00005 -0.00016 -0.00012 1.92877 A27 1.94990 0.00000 0.00011 -0.00006 0.00005 1.94995 A28 1.93432 0.00004 0.00012 -0.00009 0.00003 1.93435 A29 1.88121 -0.00002 -0.00015 0.00016 0.00001 1.88122 A30 1.91037 -0.00001 -0.00011 0.00027 0.00016 1.91053 A31 1.89759 0.00001 0.00004 -0.00010 -0.00007 1.89753 A32 1.88890 -0.00002 -0.00001 -0.00018 -0.00019 1.88871 A33 1.92648 0.00003 -0.00001 0.00018 0.00017 1.92666 A34 1.92383 -0.00001 0.00002 -0.00013 -0.00011 1.92371 A35 1.93235 -0.00002 -0.00001 -0.00008 -0.00009 1.93226 A36 1.89563 0.00000 -0.00002 0.00004 0.00002 1.89566 A37 1.89617 0.00000 0.00001 0.00005 0.00006 1.89623 A38 1.88842 0.00001 0.00000 -0.00005 -0.00005 1.88837 A39 1.98016 0.00000 0.00000 0.00003 0.00003 1.98019 A40 2.14098 -0.00008 -0.00017 0.00012 -0.00006 2.14092 A41 2.16170 0.00008 0.00017 -0.00015 0.00002 2.16171 A42 1.93119 0.00003 0.00005 0.00000 0.00006 1.93124 A43 2.10384 -0.00003 -0.00002 -0.00007 -0.00009 2.10375 A44 2.24791 -0.00001 -0.00002 0.00006 0.00003 2.24795 A45 1.98903 -0.00003 -0.00006 0.00003 -0.00003 1.98900 A46 2.08794 0.00003 0.00002 0.00004 0.00006 2.08800 A47 2.20615 0.00000 0.00003 -0.00007 -0.00003 2.20611 A48 2.11524 0.00000 0.00001 -0.00003 -0.00002 2.11522 A49 2.09630 0.00001 0.00002 0.00000 0.00002 2.09632 A50 2.07165 -0.00002 -0.00003 0.00003 0.00000 2.07165 A51 2.11036 0.00000 0.00001 -0.00001 0.00000 2.11036 A52 2.09801 0.00000 -0.00003 0.00008 0.00005 2.09806 A53 2.07468 0.00000 0.00002 -0.00006 -0.00004 2.07464 A54 2.09182 0.00000 0.00002 -0.00007 -0.00005 2.09177 A55 2.09834 0.00000 0.00002 -0.00006 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-0.00040 -0.00003 -0.00043 1.03156 D45 1.00275 0.00001 -0.00045 0.00046 0.00002 1.00277 D46 3.13825 0.00002 -0.00042 0.00071 0.00028 3.13853 D47 -1.08092 0.00001 -0.00046 0.00053 0.00007 -1.08085 D48 -0.00872 0.00002 0.00007 0.00041 0.00048 -0.00824 D49 -3.13850 0.00003 0.00023 0.00037 0.00060 -3.13790 D50 2.07295 0.00001 -0.00004 0.00058 0.00055 2.07350 D51 -1.05683 0.00002 0.00013 0.00054 0.00066 -1.05616 D52 -2.10435 -0.00002 -0.00005 0.00021 0.00016 -2.10419 D53 1.04905 -0.00001 0.00011 0.00016 0.00028 1.04933 D54 1.01106 0.00002 -0.00027 0.00048 0.00021 1.01127 D55 3.10513 0.00002 -0.00028 0.00056 0.00028 3.10541 D56 -1.08920 0.00001 -0.00027 0.00036 0.00009 -1.08911 D57 -1.13810 -0.00002 -0.00042 0.00045 0.00002 -1.13808 D58 0.95598 -0.00001 -0.00043 0.00052 0.00009 0.95607 D59 3.04483 -0.00003 -0.00042 0.00032 -0.00010 3.04473 D60 3.08502 0.00000 -0.00037 0.00057 0.00020 3.08522 D61 -1.10409 0.00001 -0.00038 0.00065 0.00027 -1.10382 D62 0.98477 0.00000 -0.00037 0.00045 0.00008 0.98485 D63 2.35890 -0.00001 0.00074 -0.00098 -0.00024 2.35865 D64 -0.81329 -0.00001 0.00078 -0.00143 -0.00065 -0.81394 D65 -1.76593 0.00001 0.00088 -0.00093 -0.00005 -1.76598 D66 1.34507 0.00001 0.00093 -0.00138 -0.00045 1.34461 D67 0.29956 0.00000 0.00086 -0.00101 -0.00015 0.29940 D68 -2.87263 0.00000 0.00090 -0.00146 -0.00056 -2.87319 D69 -0.01156 -0.00001 -0.00040 0.00065 0.00025 -0.01131 D70 -3.13989 -0.00001 -0.00027 0.00040 0.00012 -3.13977 D71 3.10586 0.00000 -0.00004 0.00018 0.00014 3.10600 D72 -0.02248 0.00000 0.00009 -0.00007 0.00001 -0.02246 D73 2.88051 0.00001 -0.00030 0.00090 0.00060 2.88110 D74 -0.26298 0.00001 -0.00029 0.00092 0.00063 -0.26234 D75 -0.27503 0.00000 -0.00043 0.00116 0.00073 -0.27429 D76 2.86468 0.00001 -0.00042 0.00119 0.00077 2.86545 D77 3.13026 0.00000 0.00001 0.00011 0.00011 3.13037 D78 -0.02904 0.00000 -0.00003 0.00023 0.00020 -0.02884 D79 -0.00947 0.00000 0.00000 0.00008 0.00008 -0.00940 D80 3.11441 0.00000 -0.00003 0.00020 0.00017 3.11458 D81 -3.13332 0.00000 0.00000 -0.00010 -0.00010 -3.13343 D82 -0.00035 0.00000 0.00002 -0.00020 -0.00018 -0.00053 D83 0.00643 0.00000 0.00001 -0.00007 -0.00007 0.00636 D84 3.13940 0.00000 0.00003 -0.00017 -0.00015 3.13925 D85 0.00611 0.00000 -0.00001 -0.00005 -0.00006 0.00604 D86 3.13867 0.00000 -0.00002 0.00003 0.00001 3.13869 D87 -3.11801 0.00000 0.00002 -0.00017 -0.00015 -3.11816 D88 0.01456 0.00000 0.00001 -0.00009 -0.00008 0.01448 D89 3.13890 0.00000 -0.00002 0.00007 0.00005 3.13895 D90 0.00043 0.00000 0.00001 0.00002 0.00004 0.00046 D91 0.00630 0.00000 -0.00001 -0.00001 -0.00002 0.00628 D92 -3.13217 0.00000 0.00002 -0.00006 -0.00004 -3.13220 D93 3.14129 0.00000 0.00002 -0.00007 -0.00004 3.14125 D94 0.00326 0.00000 0.00000 0.00001 0.00002 0.00328 D95 -0.00343 0.00000 -0.00001 -0.00002 -0.00003 -0.00345 D96 -3.14146 0.00000 -0.00003 0.00006 0.00003 -3.14143 D97 -0.00007 0.00000 0.00000 0.00005 0.00004 -0.00002 D98 -3.13301 0.00000 -0.00002 0.00014 0.00012 -3.13289 D99 3.13795 0.00000 0.00002 -0.00003 -0.00002 3.13794 D100 0.00501 0.00000 0.00000 0.00006 0.00006 0.00507 D101 -3.13029 0.00000 0.00011 -0.00006 0.00005 -3.13025 D102 0.01159 0.00001 0.00010 0.00014 0.00024 0.01183 D103 0.00014 0.00000 -0.00005 -0.00001 -0.00006 0.00008 D104 -3.14115 0.00000 -0.00006 0.00019 0.00013 -3.14103 D105 -0.00847 0.00000 -0.00021 0.00019 -0.00002 -0.00849 D106 3.13078 0.00000 -0.00008 0.00009 0.00001 3.13079 D107 -3.13867 0.00000 -0.00006 0.00014 0.00009 -3.13858 D108 0.00058 0.00001 0.00008 0.00005 0.00012 0.00071 D109 3.14090 0.00000 0.00000 0.00000 0.00000 3.14091 D110 -0.00074 0.00000 -0.00001 -0.00007 -0.00008 -0.00082 D111 -0.00099 0.00000 0.00001 -0.00020 -0.00019 -0.00117 D112 3.14056 -0.00001 0.00000 -0.00027 -0.00027 3.14029 D113 -3.14104 0.00000 0.00003 0.00005 0.00008 -3.14097 D114 0.00052 0.00000 0.00000 -0.00002 -0.00002 0.00051 D115 0.00060 0.00001 0.00004 0.00012 0.00016 0.00075 D116 -3.14102 0.00000 0.00002 0.00005 0.00007 -3.14096 D117 0.00012 0.00000 -0.00001 -0.00009 -0.00010 0.00003 D118 -3.14088 0.00000 0.00000 -0.00012 -0.00012 -3.14099 D119 -3.14144 0.00000 0.00001 -0.00002 0.00000 -3.14144 D120 0.00074 0.00000 0.00003 -0.00005 -0.00002 0.00072 D121 3.13856 0.00000 0.00008 -0.00009 -0.00001 3.13855 D122 -0.00072 0.00000 -0.00005 0.00001 -0.00004 -0.00077 D123 -0.00361 0.00000 0.00007 -0.00006 0.00001 -0.00360 D124 3.14029 0.00000 -0.00006 0.00004 -0.00002 3.14027 Item Value Threshold Converged? Maximum Force 0.000131 0.000002 NO RMS Force 0.000022 0.000001 NO Maximum Displacement 0.008880 0.000006 NO RMS Displacement 0.001616 0.000004 NO Predicted change in Energy=-4.929258D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977907 7.978647 6.707427 2 9 0 -1.991958 10.823792 2.786135 3 9 0 2.387012 9.340957 -0.084653 4 8 0 1.104593 8.427337 4.469334 5 7 0 1.120345 11.245273 5.077833 6 7 0 2.161766 10.971026 5.911401 7 7 0 2.663689 12.727294 4.562991 8 7 0 -0.490619 7.368612 6.503907 9 7 0 3.757412 4.166409 12.009048 10 6 0 3.055234 11.884672 5.561113 11 6 0 1.442496 12.291615 4.286482 12 6 0 -0.096335 10.448905 5.109645 13 6 0 -0.042099 9.199359 4.172455 14 6 0 -1.346406 8.338155 4.378941 15 6 0 -1.369865 7.105626 3.450879 16 6 0 -1.471602 7.888784 5.816022 17 6 0 -2.190503 7.269073 8.070558 18 6 0 -0.870198 7.016625 7.789982 19 6 0 2.974439 4.649862 11.295767 20 6 0 0.118320 6.415162 8.702612 21 6 0 -0.123992 6.330442 10.085826 22 6 0 0.805190 5.750944 10.938249 23 6 0 2.011035 5.245812 10.419975 24 6 0 2.268378 5.331402 9.041158 25 6 0 1.329471 5.910291 8.197131 26 6 0 0.079813 9.647335 2.712478 27 6 0 1.193432 9.284266 1.946469 28 6 0 1.297353 9.708820 0.627887 29 6 0 0.328794 10.493440 0.015553 30 6 0 -0.786783 10.863257 0.766074 31 6 0 -0.888023 10.438622 2.083676 32 1 0 4.019353 11.949361 6.047034 33 1 0 0.768201 12.698602 3.546784 34 1 0 0.929739 7.983492 5.323659 35 1 0 -2.204993 8.971068 4.143037 36 1 0 -2.740916 7.063676 8.976538 37 1 0 -1.038705 6.734565 10.505303 38 1 0 0.608087 5.693970 12.002929 39 1 0 3.197437 4.942432 8.639273 40 1 0 1.526560 5.967840 7.133459 41 1 0 1.970533 8.672715 2.384846 42 1 0 0.445912 10.804190 -1.016069 43 1 0 -1.576385 11.474076 0.343658 44 1 0 -0.935676 11.089752 4.838052 45 1 0 -0.226381 10.124640 6.142249 46 1 0 -0.490465 6.481694 3.624628 47 1 0 -2.264878 6.507427 3.639845 48 1 0 -1.379269 7.411694 2.402373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944034 0.000000 3 F 8.761883 5.442022 0.000000 4 O 4.677306 4.262016 4.818516 0.000000 5 N 5.488359 3.887925 5.646426 2.882929 0.000000 6 N 6.000353 5.200230 6.217759 3.109265 1.361839 7 N 7.679575 5.334378 5.757119 4.574843 2.200764 8 N 2.569079 5.292836 7.455201 2.793759 4.433665 9 N 9.381092 12.745122 13.225413 9.057607 10.252130 10 C 7.278039 5.856630 6.228297 4.117056 2.094322 11 C 6.633448 4.025049 5.357734 3.883331 1.350870 12 C 4.118075 3.022023 5.863044 2.436999 1.454484 13 C 4.066349 2.891819 4.903427 1.413880 2.521259 14 C 2.865814 3.021946 5.904887 2.454286 3.876163 15 C 3.735381 3.828008 5.622349 2.984478 5.097529 16 C 1.752608 4.250324 7.198311 2.956415 4.304548 17 C 1.726739 6.371858 9.578821 5.016777 5.977314 18 C 2.557314 6.386811 8.832996 4.112981 5.403654 19 C 8.219739 11.627397 12.323369 8.022832 9.252017 20 C 4.001484 7.674242 9.535369 4.789804 6.121523 21 C 4.719640 8.772969 10.899862 6.119753 7.126284 22 C 6.097077 10.000739 11.700202 7.007110 8.039368 23 C 6.792713 10.267099 11.280903 6.808367 8.082409 24 C 6.322794 9.351050 9.968503 5.642764 7.211088 25 C 5.005080 8.028279 9.026395 4.503617 6.183509 26 C 5.300358 2.383634 3.638815 2.371732 3.038259 27 C 6.463083 3.636192 2.356545 2.665908 3.695448 28 C 7.631000 4.089103 1.352920 4.054142 4.711055 29 C 7.876524 3.629207 2.361042 4.970594 5.178657 30 C 6.958568 2.352584 3.621340 4.819247 4.730152 31 C 5.638986 1.363993 4.078281 3.702317 3.694483 32 H 8.072443 6.930818 6.860459 4.836282 3.136772 33 H 6.804481 3.422277 5.204004 4.382689 2.140160 34 H 4.145424 4.800276 5.763350 0.978491 3.276579 35 H 2.856290 2.306329 6.252735 3.369788 4.135665 36 H 2.458089 7.281518 10.657713 6.079671 6.898912 37 H 4.442084 8.787265 11.431360 6.625114 7.380069 38 H 6.791277 10.863913 12.750480 8.029500 8.890237 39 H 7.147413 9.786697 9.803607 5.823483 7.531531 40 H 4.951271 7.406718 8.013703 3.650308 5.678196 41 H 6.607080 4.526533 2.591993 2.270496 3.820085 42 H 8.908346 4.516675 2.603162 6.014394 6.146955 43 H 7.394582 2.561497 4.521301 5.787181 5.453175 44 H 4.164642 2.323108 6.191249 3.374478 2.075790 45 H 3.534913 3.856109 6.798404 2.729647 2.049993 46 H 4.234606 4.670264 5.496729 2.653915 5.234329 47 H 3.476056 4.408436 6.598549 3.965783 5.997893 48 H 4.627156 3.487847 4.908383 3.387244 5.301177 6 7 8 9 10 6 N 0.000000 7 N 2.270378 0.000000 8 N 4.512604 6.514007 0.000000 9 N 9.275247 11.398630 7.655485 0.000000 10 C 1.325041 1.363660 5.818653 10.081692 0.000000 11 C 2.213971 1.325740 5.734968 11.446215 2.095521 12 C 2.452437 3.620445 3.404061 10.095687 3.492511 13 C 3.319602 4.463197 2.998079 10.058781 4.328134 14 C 4.646258 5.948048 2.487542 10.083202 5.774924 15 C 5.785145 7.007817 3.187980 10.400492 6.846449 16 C 4.765573 6.487057 1.306175 8.919206 6.043538 17 C 6.108082 8.102987 2.313852 7.779198 7.424205 18 C 5.325332 7.450743 1.386349 6.880336 6.638882 19 C 8.343198 10.520065 6.508468 1.164278 9.232295 20 C 5.720352 7.966077 2.472686 5.406700 6.957731 21 C 6.647220 8.899022 3.747314 4.842222 7.837728 22 C 7.372839 9.631584 4.894830 3.517524 8.461614 23 C 7.288898 9.523802 5.108830 2.596170 8.292970 24 C 6.450745 8.655027 4.266138 3.518921 7.461582 25 C 5.615008 7.839557 2.882089 4.844248 6.754264 26 C 4.039778 4.425717 4.460146 11.401382 4.687594 27 C 4.416279 4.567526 5.222643 11.576785 4.826393 28 C 5.500536 5.144230 6.572749 12.895776 5.671084 29 C 6.192649 5.578622 7.248084 13.986804 6.334211 30 C 5.931269 5.458660 6.724803 13.852868 6.228706 31 C 4.923022 4.898947 5.396418 12.626707 5.452788 32 H 2.103845 2.155317 6.444520 9.807577 1.081587 33 H 3.243140 2.150901 6.223985 12.383199 3.154445 34 H 3.284614 5.107726 1.946401 8.201237 4.448968 35 H 5.118157 6.163576 3.328761 10.977666 6.178189 36 H 6.978449 8.986976 3.357191 7.734245 8.276623 37 H 7.021008 9.215835 4.088225 5.644414 8.229760 38 H 8.207798 10.442501 5.852421 3.500247 9.263386 39 H 6.697600 8.803695 4.903865 3.503023 7.595393 40 H 5.189295 7.320560 2.535254 5.656255 6.310152 41 H 4.213715 4.654503 4.972386 10.776131 4.645634 42 H 7.138756 6.304187 8.320476 14.989324 7.157885 43 H 6.725072 6.111592 7.482138 14.762545 6.988728 44 H 3.280293 3.963916 4.101223 11.017302 4.133046 45 H 2.544191 4.197663 2.792187 9.262314 3.768876 46 H 5.693660 7.059514 3.012784 9.680057 6.746416 47 H 6.684225 7.989350 3.477425 10.573169 7.804461 48 H 6.125443 7.019215 4.196920 11.366863 7.046274 11 12 13 14 15 11 C 0.000000 12 C 2.537947 0.000000 13 C 3.432065 1.562892 0.000000 14 C 4.839046 2.559662 1.576556 0.000000 15 C 5.958363 3.943462 2.582122 1.543042 0.000000 16 C 5.496943 2.990744 2.542126 1.510898 2.493509 17 C 7.262496 4.823265 4.851480 3.934905 4.694848 18 C 6.741556 4.423078 4.305413 3.688959 4.368685 19 C 10.482047 9.018130 8.974353 8.950738 9.297635 20 C 7.469160 5.406161 5.319757 4.953530 5.502012 21 C 8.462970 6.459480 6.573078 6.172014 6.795266 22 C 9.350537 7.540306 7.641037 7.372080 7.913706 23 C 9.358755 7.727405 7.673161 7.571598 7.966033 24 C 8.469569 6.872955 6.633526 6.621443 6.901877 25 C 7.485135 5.671377 5.375611 5.256750 5.589468 26 C 3.365504 2.533763 1.532017 2.554437 3.017795 27 C 3.818618 3.609095 2.547304 3.641816 3.685133 28 C 4.480760 4.751446 3.823302 4.789425 4.675463 29 C 4.765984 5.111994 4.369443 5.146912 5.115094 30 C 4.404902 4.417580 3.863488 4.443211 4.654885 31 C 3.703681 3.127836 2.571839 3.144887 3.634595 32 H 3.139566 4.479839 5.250900 6.679425 7.697107 33 H 1.080494 2.872472 3.645922 4.917066 5.988481 34 H 4.460782 2.678972 1.935994 2.489802 3.092916 35 H 4.934652 2.750413 2.175108 1.092429 2.157868 36 H 8.174895 5.779831 5.909651 4.970600 5.693369 37 H 8.701201 6.617969 6.868290 6.340229 7.071935 38 H 10.186693 8.403748 8.603885 8.302828 8.890592 39 H 8.719925 7.323145 6.969110 7.094214 7.242864 40 H 6.935595 5.177795 4.655208 4.632462 4.821331 41 H 4.122072 3.853742 2.742916 3.884641 3.840632 42 H 5.596665 6.159921 5.452927 6.196762 6.077009 43 H 5.032681 5.094718 4.710420 5.115701 5.364777 44 H 2.721104 1.090386 2.194330 2.819711 4.240994 45 H 3.305269 1.090106 2.184078 2.748680 4.203031 46 H 6.158699 4.254336 2.808354 2.179007 1.092165 47 H 6.900695 4.732667 3.531419 2.177480 1.092977 48 H 5.943556 4.266133 2.849028 2.183170 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.446179 0.000000 18 C 2.240283 1.373193 0.000000 19 C 7.764374 6.628640 5.716059 0.000000 20 C 3.609961 2.541520 1.473709 4.242423 0.000000 21 C 4.740856 3.035260 2.509695 3.726739 1.406831 22 C 5.999280 4.416169 3.784238 2.458829 2.431265 23 C 6.349051 5.221711 4.284173 1.431893 2.810531 24 C 5.561399 4.957646 3.775722 2.458919 2.431439 25 C 4.174940 3.775252 2.495654 3.727754 1.406163 26 C 3.889907 6.286453 5.796914 10.345359 6.806624 27 C 4.901349 7.281242 6.599046 10.585796 7.418429 28 C 6.156004 8.573847 7.952471 11.925156 8.799971 29 C 6.608411 9.034739 8.600440 12.976520 9.599044 30 C 5.900715 8.260997 8.008672 12.791697 9.142942 31 C 4.557702 6.898206 6.653744 11.545171 7.810971 32 H 6.833173 8.035052 7.160828 9.051173 7.273068 33 H 5.770660 7.661478 7.278320 11.388435 8.153927 34 H 2.453127 4.218028 3.202710 7.138625 3.812529 35 H 2.123224 4.280469 4.347612 9.831627 5.720154 36 H 3.504401 1.079788 2.215788 6.623489 2.944629 37 H 4.848606 2.745965 2.735127 4.590876 2.165738 38 H 6.886228 5.077066 4.656572 2.681392 3.413515 39 H 6.200941 5.896320 4.644268 2.681844 3.413782 40 H 3.796662 4.048200 2.697299 4.599808 2.155337 41 H 4.922989 7.184132 6.326760 9.828311 6.959986 42 H 7.671631 10.100224 9.675967 13.994660 10.668816 43 H 6.543093 8.818400 8.707199 13.683150 9.916489 44 H 3.389667 5.159581 5.030760 9.922866 6.156097 45 H 2.579933 3.966159 3.576210 8.171731 4.520454 46 H 2.782937 4.824560 4.216696 8.614380 5.114779 47 H 2.696883 4.496315 4.407727 9.461191 5.596406 48 H 3.448063 5.727719 5.426008 10.279832 6.552012 21 22 23 24 25 21 C 0.000000 22 C 1.387740 0.000000 23 C 2.417937 1.406353 0.000000 24 C 2.795147 2.432260 1.405235 0.000000 25 C 2.419970 2.795352 2.418077 1.388899 0.000000 26 C 8.087619 9.130792 9.083421 7.966762 6.753412 27 C 8.758414 9.668878 9.422202 8.192391 7.104435 28 C 10.143287 11.054889 10.784839 9.533510 8.468961 29 C 10.906236 11.917362 11.773679 10.576870 9.431057 30 C 10.384772 11.495359 11.514394 10.412130 9.177745 31 C 9.027474 10.160943 10.240297 9.189838 7.924481 32 H 8.065445 8.524975 8.251880 7.471819 6.951888 33 H 9.171071 10.144214 10.214180 9.312053 8.247540 34 H 5.149870 6.043459 5.885280 4.758712 3.565780 35 H 6.827900 8.099710 8.429257 7.566360 6.188414 36 H 2.935378 4.259865 5.288590 5.300752 4.301840 37 H 1.084424 2.134221 3.394787 3.879353 3.408129 38 H 2.148562 1.084269 2.162141 3.414690 3.879599 39 H 3.879559 3.414942 2.161131 1.084417 2.149776 40 H 3.401805 3.878640 3.399592 2.143517 1.083307 41 H 8.317354 9.113478 8.735479 7.453830 6.467195 42 H 11.982958 12.983455 12.811255 11.593990 10.469669 43 H 11.111987 12.274832 12.377117 11.320829 10.053693 44 H 7.130849 8.291314 8.601895 7.816052 6.575798 45 H 5.473410 6.572288 6.863521 6.132098 4.940036 46 H 6.473350 7.463362 7.345859 6.186532 4.954437 47 H 6.794512 7.953885 8.114509 7.148960 5.834790 48 H 7.860043 8.966110 8.970348 7.855343 6.570441 26 27 28 29 30 26 C 0.000000 27 C 1.399549 0.000000 28 C 2.414892 1.389137 0.000000 29 C 2.837479 2.436829 1.388773 0.000000 30 C 2.453149 2.794243 2.386513 1.394474 0.000000 31 C 1.399369 2.384077 2.725400 2.400163 1.388035 32 H 5.651422 5.648292 6.465018 7.219328 7.222680 33 H 3.237310 3.794670 4.211740 4.186335 3.676794 34 H 3.210766 3.628631 5.016191 5.902285 5.657833 35 H 2.779240 4.058608 5.016671 5.076792 4.122570 36 H 7.339636 8.356554 9.643878 10.074009 9.255656 37 H 8.394251 9.205274 10.576706 11.226489 10.581217 38 H 10.110423 10.694169 12.082454 12.915499 12.447253 39 H 8.184290 8.225642 9.513731 10.649477 10.626262 40 H 5.931007 6.165592 7.507991 8.519407 8.358245 41 H 2.152220 1.081691 2.147927 3.409384 3.875782 42 H 3.921020 3.412563 2.151134 1.083755 2.167732 43 H 3.419251 3.877649 3.384566 2.167719 1.083978 44 H 2.762219 4.019221 4.961741 5.021052 4.080989 45 H 3.476335 4.508511 5.736101 6.162843 5.455535 46 H 3.343429 3.675070 4.753009 5.458088 5.239965 47 H 4.026984 4.747447 5.657764 5.979207 5.423705 48 H 2.687596 3.214523 3.948404 4.255766 3.865463 31 32 33 34 35 31 C 0.000000 32 H 6.486361 0.000000 33 H 3.160897 4.169245 0.000000 34 H 4.453023 5.079085 5.041393 0.000000 35 H 2.851157 7.158067 4.805196 3.492237 0.000000 36 H 7.895253 8.840427 8.576044 5.259591 5.223800 37 H 9.201443 8.523744 9.341073 5.681903 6.844020 38 H 11.096921 9.286514 10.981662 7.068098 8.968316 39 H 9.480240 7.516136 9.591288 5.038233 8.101376 40 H 7.163687 6.570611 7.664366 2.773883 5.646812 41 H 3.373497 5.324068 4.359297 3.192946 4.540405 42 H 3.394325 7.998020 4.950989 6.955759 6.083092 43 H 2.138614 8.004167 4.154101 6.577632 4.592982 44 H 2.830693 5.172318 2.675625 3.655741 2.565743 45 H 4.124120 4.622221 3.788260 2.567336 3.040145 46 H 4.264958 7.490120 6.343520 2.675646 3.066812 47 H 4.446536 8.654522 6.894844 3.901227 2.515216 48 H 3.083048 7.938457 5.820026 3.767278 2.478584 36 37 38 39 40 36 H 0.000000 37 H 2.311485 0.000000 38 H 4.717092 2.457162 0.000000 39 H 6.314861 4.963739 4.310884 0.000000 40 H 4.775893 4.305553 4.962896 2.471996 0.000000 41 H 8.260579 8.874332 10.160547 7.384996 5.482954 42 H 11.135507 12.308857 13.986957 11.625692 9.537971 43 H 9.763933 11.225467 13.195459 11.587449 9.276223 44 H 6.049401 7.148148 9.101271 8.325950 6.129069 45 H 4.870891 5.584686 7.394237 6.694246 4.618905 46 H 5.834910 6.907112 8.486651 6.412224 4.079746 47 H 5.386680 6.977794 8.880136 7.568380 5.183772 48 H 6.722712 8.138303 9.953433 8.120493 5.736874 41 42 43 44 45 41 H 0.000000 42 H 4.293469 0.000000 43 H 4.959305 2.527309 0.000000 44 H 4.506256 6.021716 4.556072 0.000000 45 H 4.588311 7.221861 6.104682 1.770726 0.000000 46 H 3.520532 6.410682 6.071892 4.785897 4.436126 47 H 4.919573 6.891160 6.000539 4.919368 4.847858 48 H 3.579337 5.150346 4.558521 4.433669 4.761922 46 47 48 46 H 0.000000 47 H 1.774664 0.000000 48 H 1.774480 1.770124 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): 0.2268975 0.0712390 0.0648236 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 3103.1338222056 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000513 -0.000112 0.000426 Rot= 1.000000 0.000013 0.000002 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2433 622. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 1340 715. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44353198 A.U. after 8 cycles NFock= 8 Conv=0.25D-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 -0.000008958 0.000050782 0.000029349 2 9 -0.000000082 0.000000781 -0.000023872 3 9 0.000041449 -0.000014265 -0.000026366 4 8 0.000014035 -0.000001017 -0.000042240 5 7 -0.000009322 0.000062537 -0.000019708 6 7 0.000013105 0.000000477 0.000000768 7 7 0.000041387 0.000021503 -0.000006543 8 7 -0.000042679 0.000029547 0.000018072 9 7 -0.000001842 -0.000059779 -0.000033670 10 6 -0.000013407 -0.000023738 0.000012036 11 6 -0.000023131 -0.000053553 0.000021549 12 6 -0.000014767 -0.000052131 0.000012824 13 6 -0.000049239 0.000027150 -0.000030638 14 6 -0.000008515 -0.000006276 -0.000003437 15 6 0.000006175 0.000012575 0.000010226 16 6 0.000082866 -0.000074830 -0.000017968 17 6 -0.000012068 -0.000032246 -0.000052894 18 6 0.000031796 0.000010487 0.000031418 19 6 0.000012151 0.000102271 0.000077728 20 6 0.000008864 0.000002618 -0.000018613 21 6 0.000006622 0.000002270 -0.000036776 22 6 0.000035509 -0.000024626 0.000001194 23 6 -0.000007997 -0.000044882 -0.000034127 24 6 -0.000004493 -0.000015459 0.000023035 25 6 -0.000045974 0.000029014 0.000015174 26 6 -0.000005049 -0.000019277 0.000017623 27 6 0.000006028 0.000000780 -0.000006610 28 6 -0.000057749 0.000017383 0.000049763 29 6 0.000021203 -0.000012334 -0.000012525 30 6 0.000003504 -0.000002721 0.000003971 31 6 -0.000012342 0.000012925 0.000041514 32 1 0.000010964 0.000003147 -0.000001520 33 1 -0.000012727 0.000005607 -0.000002272 34 1 -0.000002354 0.000007446 0.000003347 35 1 0.000003197 0.000028214 -0.000000943 36 1 -0.000007587 0.000002526 0.000003788 37 1 -0.000006172 0.000000331 0.000002247 38 1 0.000006536 -0.000005837 -0.000000178 39 1 -0.000005102 -0.000001946 0.000004171 40 1 -0.000004128 0.000003145 -0.000010952 41 1 0.000008148 -0.000008373 -0.000001826 42 1 -0.000003900 0.000003918 -0.000004212 43 1 -0.000003841 0.000005293 -0.000002699 44 1 0.000016585 0.000015965 -0.000011904 45 1 0.000012186 0.000005336 0.000018122 46 1 0.000004864 -0.000007690 -0.000000809 47 1 -0.000018411 -0.000010804 0.000004906 48 1 -0.000005338 0.000007757 0.000000476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102271 RMS 0.000025744 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 0.000098064 RMS 0.000016241 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -2.25D-07 DEPred=-4.93D-07 R= 4.56D-01 Trust test= 4.56D-01 RLast= 6.50D-03 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00164 0.00232 0.00359 0.00676 0.00872 Eigenvalues --- 0.00904 0.01080 0.01213 0.01527 0.01564 Eigenvalues --- 0.01738 0.01797 0.01926 0.02010 0.02022 Eigenvalues --- 0.02084 0.02093 0.02119 0.02127 0.02128 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02195 0.02207 0.02221 0.02225 Eigenvalues --- 0.02299 0.02395 0.02442 0.02487 0.02806 Eigenvalues --- 0.03209 0.04356 0.04421 0.05039 0.05390 Eigenvalues --- 0.05492 0.05564 0.05852 0.06042 0.06523 Eigenvalues --- 0.07124 0.08029 0.08360 0.09706 0.12733 Eigenvalues --- 0.15570 0.15837 0.15979 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16021 0.16112 0.16834 0.17764 Eigenvalues --- 0.18305 0.19095 0.20329 0.22026 0.22062 Eigenvalues --- 0.22397 0.22817 0.23047 0.23487 0.23713 Eigenvalues --- 0.23811 0.24349 0.24617 0.24889 0.24948 Eigenvalues --- 0.25001 0.25007 0.25037 0.25729 0.26136 Eigenvalues --- 0.26791 0.28176 0.28273 0.28598 0.29301 Eigenvalues --- 0.29972 0.31753 0.32051 0.34311 0.34362 Eigenvalues --- 0.34502 0.34562 0.34843 0.35019 0.35223 Eigenvalues --- 0.35291 0.35364 0.35388 0.35428 0.35474 Eigenvalues --- 0.35559 0.35704 0.35809 0.35935 0.36072 Eigenvalues --- 0.36968 0.38116 0.40578 0.41143 0.41866 Eigenvalues --- 0.42436 0.42688 0.44542 0.44805 0.45270 Eigenvalues --- 0.46036 0.46114 0.46267 0.46365 0.46729 Eigenvalues --- 0.47132 0.47518 0.48412 0.49431 0.50620 Eigenvalues --- 0.51319 0.51959 0.52742 0.54316 0.58437 Eigenvalues --- 0.61740 0.63594 1.25160 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.56141811D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.57903 0.29704 0.06250 0.02860 0.03283 Iteration 1 RMS(Cart)= 0.00088905 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31195 0.00002 0.00005 0.00001 0.00006 3.31201 R2 3.26306 -0.00002 0.00003 -0.00009 -0.00006 3.26300 R3 2.57757 -0.00001 0.00000 -0.00004 -0.00004 2.57754 R4 2.55665 0.00005 0.00000 0.00008 0.00009 2.55673 R5 2.67185 0.00000 -0.00005 0.00013 0.00008 2.67192 R6 1.84908 0.00000 0.00006 -0.00009 -0.00003 1.84905 R7 2.57350 0.00001 0.00002 0.00000 0.00002 2.57352 R8 2.55277 -0.00004 -0.00002 -0.00004 -0.00006 2.55271 R9 2.74858 0.00001 -0.00005 0.00009 0.00005 2.74862 R10 2.50397 -0.00001 0.00001 -0.00002 -0.00001 2.50395 R11 2.57694 0.00001 -0.00004 0.00008 0.00004 2.57698 R12 2.50528 0.00004 0.00000 0.00007 0.00007 2.50535 R13 2.46831 -0.00002 -0.00005 0.00004 -0.00002 2.46829 R14 2.61982 0.00000 0.00000 0.00001 0.00001 2.61983 R15 2.20017 0.00000 -0.00003 0.00004 0.00002 2.20018 R16 2.04390 0.00001 0.00002 -0.00002 0.00000 2.04391 R17 2.04184 0.00001 0.00003 -0.00003 0.00000 2.04184 R18 2.95344 0.00001 -0.00001 0.00004 0.00003 2.95346 R19 2.06053 0.00000 0.00005 -0.00007 -0.00002 2.06051 R20 2.06000 0.00001 0.00004 -0.00003 0.00000 2.06000 R21 2.97926 -0.00002 -0.00015 0.00013 -0.00002 2.97924 R22 2.89509 -0.00004 -0.00003 -0.00003 -0.00006 2.89503 R23 2.91593 0.00000 0.00003 -0.00005 -0.00002 2.91591 R24 2.85518 0.00001 0.00001 0.00000 0.00001 2.85519 R25 2.06439 0.00001 0.00006 -0.00005 0.00001 2.06440 R26 2.06389 0.00001 0.00004 -0.00004 0.00000 2.06390 R27 2.06543 0.00002 0.00005 -0.00004 0.00001 2.06544 R28 2.06416 0.00000 0.00004 -0.00006 -0.00002 2.06414 R29 2.59496 0.00001 0.00000 0.00001 0.00001 2.59496 R30 2.04050 0.00001 0.00003 -0.00003 0.00000 2.04050 R31 2.78491 0.00000 -0.00002 0.00002 0.00000 2.78490 R32 2.70589 0.00002 0.00005 -0.00005 0.00000 2.70588 R33 2.65853 -0.00001 -0.00003 0.00003 0.00000 2.65852 R34 2.65726 -0.00004 -0.00005 0.00002 -0.00004 2.65723 R35 2.62245 0.00003 0.00002 0.00003 0.00004 2.62249 R36 2.04926 0.00001 0.00004 -0.00005 -0.00001 2.04926 R37 2.65762 -0.00003 -0.00004 0.00001 -0.00003 2.65759 R38 2.04897 0.00000 0.00003 -0.00004 -0.00002 2.04895 R39 2.65551 -0.00001 -0.00002 0.00002 -0.00001 2.65550 R40 2.62464 0.00003 0.00002 0.00002 0.00004 2.62468 R41 2.04925 -0.00001 0.00002 -0.00004 -0.00002 2.04923 R42 2.04715 0.00001 0.00003 -0.00003 0.00000 2.04716 R43 2.64476 0.00001 0.00000 0.00002 0.00002 2.64478 R44 2.64442 0.00001 0.00002 -0.00004 -0.00001 2.64441 R45 2.62509 -0.00002 -0.00001 -0.00003 -0.00003 2.62505 R46 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R47 2.62440 -0.00001 -0.00002 0.00001 -0.00001 2.62439 R48 2.63517 0.00001 0.00003 -0.00002 0.00001 2.63518 R49 2.04800 0.00000 0.00001 -0.00001 0.00000 2.04800 R50 2.62301 0.00002 0.00000 0.00003 0.00003 2.62303 R51 2.04842 0.00001 0.00003 -0.00003 0.00000 2.04842 A1 1.55932 0.00000 -0.00001 -0.00002 -0.00003 1.55929 A2 1.86093 -0.00001 -0.00009 0.00016 0.00007 1.86100 A3 1.90941 0.00001 -0.00002 0.00003 0.00002 1.90943 A4 2.11302 0.00000 -0.00005 0.00000 -0.00005 2.11297 A5 2.26061 0.00000 0.00006 -0.00003 0.00003 2.26064 A6 1.78746 0.00000 0.00001 -0.00001 0.00000 1.78747 A7 1.78655 -0.00001 0.00002 -0.00004 -0.00003 1.78652 A8 1.96495 0.00001 0.00003 -0.00002 0.00002 1.96497 A9 2.01081 0.00000 -0.00001 0.00001 0.00000 2.01081 A10 2.12179 0.00001 0.00002 0.00000 0.00002 2.12181 A11 2.15056 -0.00001 -0.00001 -0.00002 -0.00002 2.15053 A12 1.93054 0.00000 0.00000 0.00000 0.00001 1.93055 A13 2.14596 -0.00001 0.00007 -0.00013 -0.00006 2.14590 A14 2.20663 0.00000 -0.00007 0.00012 0.00005 2.20668 A15 1.97753 0.00002 -0.00004 0.00005 0.00000 1.97753 A16 1.89301 -0.00002 0.00004 -0.00018 -0.00014 1.89287 A17 1.85811 -0.00001 -0.00014 0.00013 -0.00001 1.85810 A18 1.92543 0.00000 0.00008 -0.00010 -0.00002 1.92540 A19 1.91170 0.00001 -0.00001 0.00013 0.00012 1.91181 A20 1.89540 0.00001 0.00007 -0.00002 0.00006 1.89546 A21 1.91643 0.00001 -0.00005 0.00006 0.00002 1.91644 A22 1.92325 0.00001 -0.00003 0.00011 0.00009 1.92333 A23 1.87049 -0.00004 -0.00013 0.00001 -0.00011 1.87038 A24 1.90656 -0.00002 0.00001 -0.00007 -0.00006 1.90650 A25 1.91817 0.00002 0.00013 -0.00013 0.00000 1.91817 A26 1.92877 0.00002 0.00006 0.00001 0.00007 1.92884 A27 1.94995 0.00001 0.00003 0.00006 0.00009 1.95004 A28 1.93435 0.00001 0.00004 0.00003 0.00007 1.93442 A29 1.88122 -0.00002 -0.00007 -0.00006 -0.00013 1.88109 A30 1.91053 -0.00002 -0.00012 0.00013 0.00001 1.91054 A31 1.89753 0.00001 0.00005 -0.00003 0.00002 1.89754 A32 1.88871 0.00000 0.00008 -0.00015 -0.00007 1.88864 A33 1.92666 0.00001 -0.00008 0.00015 0.00008 1.92673 A34 1.92371 0.00000 0.00006 -0.00009 -0.00003 1.92369 A35 1.93226 -0.00001 0.00003 -0.00010 -0.00006 1.93220 A36 1.89566 0.00000 -0.00002 0.00002 0.00000 1.89566 A37 1.89623 0.00000 -0.00002 0.00006 0.00003 1.89626 A38 1.88837 0.00000 0.00002 -0.00004 -0.00002 1.88835 A39 1.98019 0.00000 -0.00001 0.00002 0.00000 1.98019 A40 2.14092 -0.00007 -0.00005 -0.00018 -0.00023 2.14069 A41 2.16171 0.00007 0.00007 0.00016 0.00023 2.16195 A42 1.93124 0.00001 0.00000 0.00006 0.00006 1.93131 A43 2.10375 -0.00001 0.00003 -0.00009 -0.00006 2.10369 A44 2.24795 0.00000 -0.00003 0.00004 0.00001 2.24795 A45 1.98900 -0.00002 -0.00001 -0.00004 -0.00005 1.98895 A46 2.08800 0.00001 -0.00002 0.00005 0.00003 2.08803 A47 2.20611 0.00001 0.00003 -0.00001 0.00002 2.20613 A48 2.11522 0.00002 0.00002 0.00001 0.00002 2.11524 A49 2.09632 0.00000 0.00000 0.00002 0.00002 2.09634 A50 2.07165 -0.00002 -0.00002 -0.00003 -0.00004 2.07161 A51 2.11036 0.00001 0.00001 0.00002 0.00003 2.11039 A52 2.09806 -0.00001 -0.00004 0.00003 0.00000 2.09805 A53 2.07464 -0.00001 0.00003 -0.00005 -0.00002 2.07461 A54 2.09177 0.00001 0.00003 -0.00003 0.00000 2.09177 A55 2.09830 0.00000 0.00003 -0.00002 0.00001 2.09831 A56 2.09308 -0.00001 -0.00006 0.00005 -0.00001 2.09307 A57 2.09553 -0.00001 0.00002 -0.00003 -0.00001 2.09552 A58 2.09702 0.00003 0.00005 -0.00003 0.00002 2.09704 A59 2.09064 -0.00002 -0.00007 0.00005 -0.00001 2.09062 A60 2.09192 0.00001 0.00005 -0.00005 0.00000 2.09192 A61 2.09287 -0.00001 -0.00006 0.00006 0.00000 2.09287 A62 2.09838 0.00000 0.00001 -0.00001 0.00000 2.09838 A63 2.11000 0.00001 -0.00001 0.00004 0.00003 2.11003 A64 2.08356 -0.00001 -0.00001 -0.00001 -0.00002 2.08354 A65 2.08959 0.00000 0.00003 -0.00003 -0.00001 2.08959 A66 2.10488 -0.00006 -0.00006 -0.00002 -0.00007 2.10480 A67 2.13948 0.00006 0.00004 0.00003 0.00007 2.13955 A68 2.03877 0.00000 0.00002 -0.00002 0.00000 2.03877 A69 2.09413 0.00001 -0.00001 0.00002 0.00001 2.09414 A70 2.09035 0.00000 0.00000 0.00004 0.00004 2.09039 A71 2.09871 -0.00001 0.00002 -0.00006 -0.00004 2.09866 A72 2.06812 -0.00001 0.00000 -0.00003 -0.00002 2.06809 A73 2.07500 0.00000 -0.00003 0.00004 0.00001 2.07501 A74 2.14007 0.00001 0.00002 -0.00001 0.00001 2.14008 A75 2.06061 -0.00001 -0.00002 0.00000 -0.00002 2.06059 A76 2.10173 0.00001 0.00001 0.00002 0.00003 2.10176 A77 2.12085 0.00000 0.00001 -0.00002 -0.00001 2.12084 A78 2.08073 0.00001 0.00002 0.00000 0.00003 2.08076 A79 2.12052 -0.00001 0.00001 -0.00004 -0.00003 2.12048 A80 2.08194 0.00000 -0.00003 0.00004 0.00000 2.08194 A81 2.08062 0.00004 0.00005 -0.00001 0.00004 2.08066 A82 2.05050 -0.00001 -0.00001 0.00001 -0.00001 2.05049 A83 2.15207 -0.00002 -0.00003 0.00000 -0.00003 2.15204 A84 3.14045 0.00007 0.00066 0.00025 0.00091 3.14136 A85 3.14054 0.00010 0.00118 0.00059 0.00177 3.14231 D1 0.00164 -0.00003 -0.00019 -0.00060 -0.00080 0.00084 D2 3.11517 -0.00002 -0.00007 -0.00050 -0.00057 3.11460 D3 0.00547 0.00003 0.00021 0.00059 0.00080 0.00627 D4 -3.11415 0.00001 0.00010 0.00011 0.00021 -3.11394 D5 1.27358 -0.00001 -0.00040 0.00014 -0.00025 1.27333 D6 -0.82727 0.00000 -0.00036 0.00011 -0.00024 -0.82751 D7 -2.92675 0.00000 -0.00034 0.00003 -0.00031 -2.92706 D8 0.00013 0.00000 0.00007 -0.00007 0.00000 0.00013 D9 3.12527 0.00000 -0.00033 0.00009 -0.00023 3.12504 D10 -0.00079 0.00000 -0.00006 0.00004 -0.00002 -0.00081 D11 -3.13200 0.00000 -0.00008 0.00021 0.00013 -3.13187 D12 -3.12412 0.00000 0.00038 -0.00014 0.00024 -3.12388 D13 0.02786 0.00001 0.00037 0.00003 0.00040 0.02825 D14 -1.53946 0.00000 -0.00076 0.00071 -0.00005 -1.53950 D15 2.59963 0.00000 -0.00086 0.00094 0.00008 2.59972 D16 0.56290 0.00001 -0.00089 0.00098 0.00009 0.56299 D17 1.58203 0.00000 -0.00125 0.00091 -0.00034 1.58169 D18 -0.56207 0.00000 -0.00135 0.00114 -0.00021 -0.56227 D19 -2.59880 0.00001 -0.00138 0.00118 -0.00020 -2.59900 D20 0.00058 0.00000 -0.00007 0.00008 0.00002 0.00059 D21 3.13448 0.00000 -0.00006 0.00006 0.00000 3.13448 D22 -0.00103 0.00000 0.00003 -0.00006 -0.00003 -0.00106 D23 -3.13479 0.00000 0.00002 -0.00004 -0.00002 -3.13481 D24 0.00105 0.00000 0.00002 0.00001 0.00003 0.00108 D25 3.13182 0.00000 0.00004 -0.00017 -0.00013 3.13168 D26 -0.00831 0.00002 0.00012 0.00044 0.00057 -0.00774 D27 -3.12145 0.00001 0.00000 0.00035 0.00035 -3.12110 D28 0.01282 0.00000 0.00004 0.00002 0.00007 0.01288 D29 -3.14093 0.00000 -0.00003 -0.00013 -0.00015 -3.14109 D30 0.94107 -0.00001 -0.00064 0.00093 0.00030 0.94137 D31 3.05200 0.00000 -0.00070 0.00107 0.00037 3.05238 D32 -1.11233 0.00002 -0.00053 0.00096 0.00043 -1.11191 D33 3.06714 -0.00002 -0.00056 0.00066 0.00010 3.06724 D34 -1.10511 -0.00001 -0.00062 0.00079 0.00018 -1.10494 D35 1.01374 0.00001 -0.00045 0.00068 0.00023 1.01396 D36 -1.13061 -0.00001 -0.00043 0.00065 0.00023 -1.13038 D37 0.98033 0.00000 -0.00049 0.00079 0.00030 0.98063 D38 3.09918 0.00002 -0.00032 0.00068 0.00036 3.09953 D39 -1.06123 0.00001 0.00003 -0.00036 -0.00034 -1.06156 D40 1.07454 0.00001 -0.00008 -0.00013 -0.00021 1.07433 D41 3.13834 0.00001 0.00000 -0.00033 -0.00033 3.13801 D42 3.11518 0.00001 0.00010 -0.00047 -0.00037 3.11481 D43 -1.03224 0.00000 0.00000 -0.00024 -0.00024 -1.03249 D44 1.03156 0.00000 0.00007 -0.00044 -0.00036 1.03120 D45 1.00277 -0.00002 -0.00011 -0.00027 -0.00038 1.00240 D46 3.13853 -0.00002 -0.00021 -0.00004 -0.00025 3.13829 D47 -1.08085 -0.00002 -0.00013 -0.00024 -0.00037 -1.08122 D48 -0.00824 0.00000 -0.00017 0.00001 -0.00016 -0.00840 D49 -3.13790 0.00000 -0.00013 0.00013 0.00000 -3.13790 D50 2.07350 0.00000 -0.00022 0.00002 -0.00021 2.07329 D51 -1.05616 0.00000 -0.00018 0.00013 -0.00005 -1.05621 D52 -2.10419 0.00000 -0.00009 -0.00015 -0.00024 -2.10443 D53 1.04933 0.00000 -0.00005 -0.00003 -0.00008 1.04925 D54 1.01127 0.00001 -0.00022 0.00005 -0.00017 1.01110 D55 3.10541 0.00001 -0.00025 0.00011 -0.00013 3.10527 D56 -1.08911 0.00001 -0.00016 -0.00006 -0.00022 -1.08933 D57 -1.13808 -0.00001 -0.00021 -0.00012 -0.00033 -1.13840 D58 0.95607 0.00000 -0.00024 -0.00006 -0.00029 0.95577 D59 3.04473 -0.00001 -0.00015 -0.00023 -0.00038 3.04435 D60 3.08522 0.00000 -0.00026 0.00000 -0.00026 3.08496 D61 -1.10382 0.00000 -0.00029 0.00007 -0.00023 -1.10404 D62 0.98485 -0.00001 -0.00020 -0.00011 -0.00031 0.98453 D63 2.35865 -0.00001 0.00038 -0.00007 0.00031 2.35897 D64 -0.81394 0.00000 0.00053 0.00003 0.00056 -0.81338 D65 -1.76598 0.00000 0.00036 0.00012 0.00048 -1.76550 D66 1.34461 0.00001 0.00050 0.00022 0.00073 1.34534 D67 0.29940 0.00000 0.00040 0.00007 0.00047 0.29987 D68 -2.87319 0.00001 0.00054 0.00018 0.00071 -2.87248 D69 -0.01131 -0.00003 -0.00019 -0.00048 -0.00067 -0.01197 D70 -3.13977 -0.00002 -0.00011 -0.00032 -0.00043 -3.14020 D71 3.10600 0.00000 -0.00006 0.00005 -0.00002 3.10598 D72 -0.02246 0.00001 0.00002 0.00021 0.00022 -0.02224 D73 2.88110 0.00001 -0.00038 0.00093 0.00055 2.88166 D74 -0.26234 0.00001 -0.00039 0.00094 0.00054 -0.26180 D75 -0.27429 0.00000 -0.00046 0.00077 0.00030 -0.27399 D76 2.86545 0.00000 -0.00048 0.00077 0.00029 2.86574 D77 3.13037 0.00000 -0.00005 0.00009 0.00004 3.13041 D78 -0.02884 0.00000 -0.00010 0.00018 0.00008 -0.02876 D79 -0.00940 0.00000 -0.00004 0.00009 0.00005 -0.00934 D80 3.11458 0.00000 -0.00009 0.00018 0.00009 3.11467 D81 -3.13343 0.00000 0.00005 -0.00007 -0.00002 -3.13345 D82 -0.00053 0.00000 0.00009 -0.00013 -0.00004 -0.00057 D83 0.00636 0.00000 0.00004 -0.00007 -0.00003 0.00632 D84 3.13925 0.00000 0.00008 -0.00013 -0.00005 3.13921 D85 0.00604 0.00000 0.00002 -0.00002 0.00000 0.00605 D86 3.13869 0.00000 -0.00001 -0.00001 -0.00002 3.13866 D87 -3.11816 0.00000 0.00008 -0.00011 -0.00003 -3.11820 D88 0.01448 0.00000 0.00004 -0.00010 -0.00006 0.01442 D89 3.13895 -0.00001 -0.00003 -0.00011 -0.00014 3.13881 D90 0.00046 0.00000 -0.00001 -0.00007 -0.00008 0.00039 D91 0.00628 0.00000 0.00001 -0.00012 -0.00011 0.00617 D92 -3.13220 0.00000 0.00003 -0.00008 -0.00005 -3.13225 D93 3.14125 0.00001 0.00003 0.00013 0.00015 3.14140 D94 0.00328 0.00000 -0.00001 0.00010 0.00008 0.00336 D95 -0.00345 0.00000 0.00001 0.00009 0.00009 -0.00336 D96 -3.14143 0.00000 -0.00003 0.00006 0.00002 -3.14140 D97 -0.00002 0.00000 -0.00002 -0.00002 -0.00004 -0.00006 D98 -3.13289 0.00000 -0.00007 0.00004 -0.00002 -3.13291 D99 3.13794 0.00000 0.00002 0.00001 0.00003 3.13797 D100 0.00507 0.00000 -0.00003 0.00008 0.00005 0.00512 D101 -3.13025 0.00000 0.00003 0.00008 0.00011 -3.13014 D102 0.01183 0.00000 -0.00006 0.00023 0.00016 0.01200 D103 0.00008 0.00000 -0.00001 -0.00003 -0.00004 0.00004 D104 -3.14103 0.00000 -0.00010 0.00012 0.00002 -3.14101 D105 -0.00849 -0.00001 -0.00010 -0.00015 -0.00024 -0.00874 D106 3.13079 0.00000 -0.00004 -0.00001 -0.00005 3.13074 D107 -3.13858 0.00000 -0.00006 -0.00003 -0.00009 -3.13867 D108 0.00071 0.00000 -0.00001 0.00010 0.00010 0.00080 D109 3.14091 0.00000 0.00001 -0.00002 -0.00002 3.14089 D110 -0.00082 0.00000 0.00003 -0.00009 -0.00005 -0.00087 D111 -0.00117 0.00000 0.00010 -0.00017 -0.00007 -0.00125 D112 3.14029 0.00000 0.00013 -0.00024 -0.00011 3.14018 D113 -3.14097 0.00000 -0.00002 0.00007 0.00005 -3.14092 D114 0.00051 0.00000 0.00001 0.00000 0.00001 0.00052 D115 0.00075 0.00000 -0.00005 0.00014 0.00009 0.00084 D116 -3.14096 0.00000 -0.00002 0.00007 0.00005 -3.14091 D117 0.00003 0.00000 0.00003 -0.00006 -0.00003 0.00000 D118 -3.14099 0.00000 0.00005 -0.00007 -0.00002 -3.14101 D119 -3.14144 0.00000 0.00001 0.00000 0.00001 -3.14143 D120 0.00072 0.00000 0.00002 0.00000 0.00002 0.00074 D121 3.13855 0.00000 0.00005 0.00008 0.00012 3.13867 D122 -0.00077 0.00000 -0.00001 -0.00006 -0.00006 -0.00083 D123 -0.00360 0.00000 0.00003 0.00008 0.00011 -0.00349 D124 3.14027 0.00000 -0.00002 -0.00005 -0.00007 3.14019 Item Value Threshold Converged? Maximum Force 0.000098 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.004349 0.000006 NO RMS Displacement 0.000889 0.000004 NO Predicted change in Energy=-2.458920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977818 7.978644 6.707638 2 9 0 -1.991979 10.823755 2.785968 3 9 0 2.387320 9.340820 -0.084342 4 8 0 1.104688 8.427372 4.469277 5 7 0 1.120514 11.245631 5.077295 6 7 0 2.162261 10.971571 5.910533 7 7 0 2.663708 12.727466 4.561440 8 7 0 -0.490395 7.368983 6.504370 9 7 0 3.757333 4.165045 12.008701 10 6 0 3.055623 11.885077 5.559641 11 6 0 1.442369 12.291710 4.285533 12 6 0 -0.096065 10.449088 5.109667 13 6 0 -0.042046 9.199462 4.172548 14 6 0 -1.346432 8.338458 4.379298 15 6 0 -1.370552 7.106102 3.451042 16 6 0 -1.471402 7.888902 5.816348 17 6 0 -2.190717 7.268132 8.070416 18 6 0 -0.870181 7.016432 7.790237 19 6 0 2.974402 4.649992 11.296375 20 6 0 0.118270 6.414974 8.702941 21 6 0 -0.124653 6.329108 10.085976 22 6 0 0.804515 5.749653 10.938482 23 6 0 2.010962 5.245728 10.420476 24 6 0 2.268889 5.332384 9.041839 25 6 0 1.329990 5.911239 8.197743 26 6 0 0.079817 9.647319 2.712566 27 6 0 1.193505 9.284220 1.946652 28 6 0 1.297544 9.708726 0.628084 29 6 0 0.329028 10.493278 0.015607 30 6 0 -0.786589 10.863159 0.766044 31 6 0 -0.887939 10.438631 2.083687 32 1 0 4.019947 11.949877 6.045148 33 1 0 0.767695 12.698542 3.546090 34 1 0 0.930121 7.983753 5.323758 35 1 0 -2.204901 8.971683 4.143787 36 1 0 -2.741354 7.062204 8.976138 37 1 0 -1.039864 6.732263 10.505284 38 1 0 0.606929 5.691818 12.003017 39 1 0 3.198398 4.944331 8.640143 40 1 0 1.527551 5.969627 7.134203 41 1 0 1.970566 8.672632 2.385063 42 1 0 0.446199 10.803971 -1.016028 43 1 0 -1.576149 11.473949 0.343511 44 1 0 -0.935481 11.089881 4.838220 45 1 0 -0.225717 10.125012 6.142382 46 1 0 -0.491175 6.481961 3.624164 47 1 0 -2.265583 6.508033 3.640372 48 1 0 -1.380513 7.412414 2.402624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944293 0.000000 3 F 8.761918 5.442062 0.000000 4 O 4.677443 4.262104 4.818193 0.000000 5 N 5.488856 3.887901 5.645848 2.883144 0.000000 6 N 6.001116 5.200237 6.216793 3.109441 1.361848 7 N 7.680123 5.334026 5.755783 4.574914 2.200770 8 N 2.569100 5.293083 7.455234 2.793936 4.433957 9 N 9.381208 12.745659 13.225252 9.057973 10.253385 10 C 7.278772 5.856446 6.226910 4.117130 2.094325 11 C 6.633791 4.024715 5.356910 3.883413 1.350836 12 C 4.118386 3.022324 5.862865 2.437056 1.454508 13 C 4.066427 2.891915 4.903357 1.413920 2.521294 14 C 2.865668 3.021942 5.905058 2.454382 3.876167 15 C 3.734977 3.827459 5.622678 2.984858 5.097628 16 C 1.752638 4.250596 7.198329 2.956483 4.304865 17 C 1.726708 6.372389 9.578859 5.017144 5.978588 18 C 2.557344 6.387242 8.833068 4.113348 5.404539 19 C 8.219814 11.627868 12.323524 8.023321 9.252908 20 C 4.001507 7.674703 9.535486 4.790268 6.122503 21 C 4.719607 8.773761 10.900265 6.120563 7.128080 22 C 6.097088 10.001519 11.700615 7.007916 8.041091 23 C 6.792784 10.267601 11.281074 6.808888 8.083397 24 C 6.322904 9.351261 9.968388 5.642928 7.211301 25 C 5.005176 8.028425 9.026234 4.503681 6.183592 26 C 5.300397 2.383638 3.638847 2.371638 3.038025 27 C 6.463083 3.636197 2.356551 2.665655 3.695049 28 C 7.631047 4.089098 1.352965 4.053866 4.710510 29 C 7.876668 3.629214 2.361084 4.970392 5.178144 30 C 6.958768 2.352576 3.621377 4.819121 4.729716 31 C 5.639153 1.363974 4.078340 3.702265 3.694160 32 H 8.073308 6.930632 6.858811 4.836335 3.136784 33 H 6.804534 3.421756 5.203606 4.382777 2.140098 34 H 4.145737 4.800487 5.763038 0.978473 3.276712 35 H 2.856021 2.306335 6.253146 3.369807 4.135294 36 H 2.458022 7.282104 10.657752 6.080092 6.900439 37 H 4.441986 8.788326 11.431987 6.626151 7.382464 38 H 6.791246 10.864856 12.751049 8.030457 8.892369 39 H 7.147536 9.786675 9.803244 5.823342 7.531127 40 H 4.951409 7.406538 8.013211 3.649816 5.677391 41 H 6.607025 4.526569 2.591933 2.270209 3.819820 42 H 8.908500 4.516667 2.603228 6.014183 6.146409 43 H 7.394859 2.561496 4.521326 5.787095 5.452782 44 H 4.164812 2.323521 6.191271 3.374517 2.075700 45 H 3.535600 3.856610 6.798162 2.729696 2.050008 46 H 4.234532 4.669707 5.496529 2.654359 5.234662 47 H 3.475355 4.407984 6.599067 3.966065 5.997936 48 H 4.626569 3.486846 4.909207 3.387835 5.301184 6 7 8 9 10 6 N 0.000000 7 N 2.270389 0.000000 8 N 4.513077 6.514344 0.000000 9 N 9.276892 11.400560 7.655460 0.000000 10 C 1.325034 1.363680 5.819095 10.083733 0.000000 11 C 2.213964 1.325774 5.735160 11.447667 2.095541 12 C 2.452430 3.620485 3.404077 10.096264 3.492518 13 C 3.319628 4.463088 2.998177 10.059122 4.328061 14 C 4.646384 5.947922 2.487693 10.083332 5.774929 15 C 5.785475 7.007708 3.188511 10.400892 6.846592 16 C 4.766050 6.487344 1.306165 8.919194 6.043946 17 C 6.109744 8.104485 2.313820 7.779366 7.425918 18 C 5.326549 7.451806 1.386356 6.880387 6.640121 19 C 8.344413 10.521476 6.508535 1.164287 9.233805 20 C 5.721715 7.967361 2.472715 5.406756 6.959196 21 C 6.649569 8.901373 3.747400 4.842505 7.840323 22 C 7.375105 9.633958 4.894933 3.517881 8.464210 23 C 7.290251 9.525271 5.108902 2.596180 8.294576 24 C 6.451114 8.655466 4.266161 3.518582 7.462066 25 C 5.615244 7.839799 2.882071 4.844026 6.754564 26 C 4.039456 4.425170 4.460240 11.401649 4.687090 27 C 4.415653 4.566678 5.222686 11.576874 4.825518 28 C 5.499707 5.143003 6.572813 12.895791 5.669886 29 C 6.191903 5.577358 7.248222 13.986927 6.333067 30 C 5.930703 5.457584 6.724983 13.853134 6.227800 31 C 4.922651 4.898185 5.396593 12.627048 5.452169 32 H 2.103854 2.155323 6.445049 9.810023 1.081590 33 H 3.243120 2.150961 6.224019 12.384438 3.154477 34 H 3.284742 5.107765 1.946703 8.201470 4.449014 35 H 5.117914 6.163091 3.328743 10.977654 6.177833 36 H 6.980439 8.988852 3.357167 7.734527 8.278738 37 H 7.024036 9.218904 4.088354 5.644819 8.233097 38 H 8.210555 10.445465 5.852531 3.500873 9.266588 39 H 6.697162 8.803346 4.903841 3.502411 7.594987 40 H 5.188418 7.319724 2.535151 5.655897 6.309263 41 H 4.213170 4.653895 4.972376 10.776145 4.644900 42 H 7.137940 6.302802 8.320621 14.989413 7.156626 43 H 6.724569 6.110533 7.482366 14.762885 6.987872 44 H 3.280222 3.963894 4.101127 11.017788 4.133002 45 H 2.544181 4.197728 2.792273 9.262808 3.768900 46 H 5.694278 7.059611 3.013701 9.680826 6.746815 47 H 6.684504 7.989219 3.477788 10.573270 7.804577 48 H 6.125706 7.018973 4.197442 11.367480 7.046331 11 12 13 14 15 11 C 0.000000 12 C 2.537958 0.000000 13 C 3.431946 1.562906 0.000000 14 C 4.838843 2.559612 1.576545 0.000000 15 C 5.958140 3.943464 2.582181 1.543031 0.000000 16 C 5.497106 2.990904 2.542185 1.510904 2.493515 17 C 7.263676 4.824114 4.851824 3.934815 4.694416 18 C 6.742358 4.423555 4.305706 3.689048 4.368871 19 C 10.483076 9.018461 8.974717 8.950996 9.298406 20 C 7.470124 5.406628 5.320106 4.953688 5.502426 21 C 8.464828 6.460550 6.573765 6.172229 6.795465 22 C 9.352384 7.541274 7.641708 7.372339 7.914078 23 C 9.359844 7.727820 7.673556 7.571849 7.966721 24 C 8.469817 6.872819 6.633604 6.621655 6.902798 25 C 7.485214 5.671148 5.375601 5.256915 5.590331 26 C 3.365052 2.533744 1.531984 2.554466 3.017732 27 C 3.818022 3.608957 2.547230 3.641910 3.685346 28 C 4.479924 4.751302 3.823229 4.789556 4.675627 29 C 4.765098 5.111957 4.369419 5.147059 5.115051 30 C 4.404068 4.417617 3.863484 4.443326 4.654644 31 C 3.703021 3.127895 2.571850 3.144959 3.634326 32 H 3.139586 4.479849 5.250829 6.679477 7.697339 33 H 1.080496 2.872438 3.645777 4.916716 5.988032 34 H 4.460808 2.678950 1.936064 2.490084 3.093613 35 H 4.934090 2.750061 2.175006 1.092432 2.157876 36 H 8.176371 5.780842 5.910043 4.970470 5.692777 37 H 8.703690 6.619533 6.869225 6.340469 7.071877 38 H 10.189018 8.405004 8.604706 8.303096 8.890833 39 H 8.719532 7.322575 6.968933 7.094391 7.243986 40 H 6.934762 5.176915 4.654769 4.632563 4.822474 41 H 4.121711 3.853599 2.742857 3.884729 3.841016 42 H 5.595736 6.159880 5.452903 6.196920 6.076967 43 H 5.031871 5.094824 4.710444 5.115823 5.364430 44 H 2.721034 1.090375 2.194318 2.819542 4.240760 45 H 3.305295 1.090108 2.184176 2.748861 4.203306 46 H 6.158668 4.254518 2.808425 2.179054 1.092166 47 H 6.900439 4.732604 3.531446 2.177454 1.092983 48 H 5.943193 4.266061 2.849152 2.183108 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.446138 0.000000 18 C 2.240292 1.373196 0.000000 19 C 7.764432 6.628719 5.716105 0.000000 20 C 3.609978 2.541532 1.473708 4.242470 0.000000 21 C 4.740930 3.035271 2.509710 3.726746 1.406830 22 C 5.999370 4.416219 3.784281 2.458810 2.431302 23 C 6.349112 5.221781 4.284219 1.431893 2.810578 24 C 5.561416 4.957707 3.775749 2.458930 2.431463 25 C 4.174925 3.775281 2.495649 3.727781 1.406143 26 C 3.889958 6.286685 5.797138 10.345708 6.806917 27 C 4.901345 7.281349 6.599178 10.586074 7.418634 28 C 6.156047 8.573959 7.952605 11.925396 8.800159 29 C 6.608549 9.034967 8.600665 12.976815 9.599310 30 C 5.900911 8.261335 8.008970 12.792043 9.143274 31 C 4.557884 6.898566 6.654057 11.545546 7.811324 32 H 6.833651 8.036964 7.162232 9.053003 7.274758 33 H 5.770638 7.662315 7.278859 11.389276 8.154636 34 H 2.453356 4.218515 3.203173 7.138990 3.813010 35 H 2.123180 4.280269 4.347537 9.831668 5.720119 36 H 3.504352 1.079787 2.215795 6.623604 2.944655 37 H 4.848727 2.745942 2.735146 4.590862 2.165730 38 H 6.886328 5.077099 4.656605 2.681356 3.413538 39 H 6.200915 5.896372 4.644273 2.681861 3.413784 40 H 3.796588 4.048224 2.697276 4.599835 2.155306 41 H 4.922916 7.184159 6.326828 9.828570 6.960144 42 H 7.671778 10.100443 9.676188 13.994946 10.669076 43 H 6.543354 8.818824 8.707559 13.683535 9.916872 44 H 3.389722 5.160278 5.031069 9.923060 6.156396 45 H 2.580353 3.967405 3.576875 8.171918 4.520970 46 H 2.783163 4.824486 4.217282 8.615634 5.115651 47 H 2.696737 4.495402 4.407606 9.461719 5.596518 48 H 3.448016 5.727226 5.426197 10.280810 6.552498 21 22 23 24 25 21 C 0.000000 22 C 1.387763 0.000000 23 C 2.417944 1.406337 0.000000 24 C 2.795124 2.432232 1.405231 0.000000 25 C 2.419922 2.795332 2.418092 1.388921 0.000000 26 C 8.088233 9.131412 9.083788 7.966831 6.753399 27 C 8.758928 9.669409 9.422491 8.192383 7.104349 28 C 10.143776 11.055390 10.785094 9.533475 8.468867 29 C 10.906809 11.917939 11.773996 10.576897 9.431032 30 C 10.385419 11.496002 11.514768 10.412214 9.177777 31 C 9.028146 10.161609 10.240699 9.189951 7.924529 32 H 8.068398 8.527983 8.253795 7.472454 6.952315 33 H 9.172572 10.145731 10.215054 9.312202 8.247517 34 H 5.150642 6.044179 5.885705 4.758800 3.565809 35 H 6.827902 8.099749 8.429298 7.566386 6.188403 36 H 2.935353 4.259903 5.288686 5.300861 4.301914 37 H 1.084419 2.134226 3.394778 3.879327 3.408084 38 H 2.148580 1.084260 2.162115 3.414656 3.879571 39 H 3.879524 3.414906 2.161118 1.084405 2.149785 40 H 3.401759 3.878621 3.399603 2.143533 1.083308 41 H 8.317819 9.113970 8.735741 7.453786 6.467061 42 H 11.983520 12.984021 12.811563 11.594013 10.469646 43 H 11.112689 12.275526 12.377533 11.320956 10.053773 44 H 7.131714 8.292094 8.602164 7.815828 6.575491 45 H 5.474581 6.573258 6.863835 6.131818 4.939698 46 H 6.474003 7.464203 7.347028 6.187947 4.955804 47 H 6.794218 7.953807 8.114928 7.149785 5.835575 48 H 7.860321 8.966604 8.971209 7.856452 6.571436 26 27 28 29 30 26 C 0.000000 27 C 1.399559 0.000000 28 C 2.414891 1.389119 0.000000 29 C 2.837489 2.436817 1.388767 0.000000 30 C 2.453136 2.794219 2.386496 1.394478 0.000000 31 C 1.399362 2.384083 2.725414 2.400198 1.388049 32 H 5.650885 5.647315 6.463654 7.218028 7.221682 33 H 3.236958 3.794352 4.211236 4.185682 3.676015 34 H 3.210732 3.628420 5.015964 5.902161 5.657813 35 H 2.779355 4.058848 5.017024 5.077196 4.122917 36 H 7.339902 8.356682 9.644003 10.074256 9.256026 37 H 8.395099 9.206009 10.577423 11.227307 10.582119 38 H 10.111197 10.694853 12.083112 12.916240 12.448061 39 H 8.184120 8.225391 9.513453 10.649259 10.626104 40 H 5.930618 6.165128 7.507553 8.519055 8.357952 41 H 2.152256 1.081697 2.147888 3.409358 3.875763 42 H 3.921032 3.412562 2.151151 1.083757 2.167729 43 H 3.419243 3.877623 3.384540 2.167703 1.083975 44 H 2.762285 4.019224 4.961778 5.021207 4.081200 45 H 3.476374 4.508355 5.735948 6.162851 5.455680 46 H 3.343133 3.674894 4.752686 5.457571 5.239372 47 H 4.027014 4.747756 5.658108 5.979390 5.423681 48 H 2.687644 3.215142 3.948928 4.255832 3.865072 31 32 33 34 35 31 C 0.000000 32 H 6.485706 0.000000 33 H 3.160213 4.169284 0.000000 34 H 4.453070 5.079131 5.041401 0.000000 35 H 2.851375 7.157761 4.804482 3.492378 0.000000 36 H 7.895650 8.842808 8.577130 5.260120 5.223553 37 H 9.202365 8.527485 9.343132 5.682893 6.844045 38 H 11.097746 9.290220 10.983607 7.068940 8.968355 39 H 9.480116 7.515758 9.590906 5.038012 8.101384 40 H 7.163400 6.569740 7.663566 2.773326 5.646780 41 H 3.373519 5.323206 4.359224 3.192650 4.540602 42 H 3.394353 7.996560 4.950321 6.955624 6.083527 43 H 2.138628 8.003216 4.153282 6.577669 4.593339 44 H 2.830872 5.172285 2.675481 3.655715 2.565234 45 H 4.124305 4.622256 3.788225 2.567314 3.040019 46 H 4.264473 7.490627 6.343243 2.676581 3.066852 47 H 4.446433 8.654738 6.894350 3.901802 2.515289 48 H 3.082586 7.938610 5.819404 3.768088 2.478424 36 37 38 39 40 36 H 0.000000 37 H 2.311323 0.000000 38 H 4.717091 2.457165 0.000000 39 H 6.314977 4.963700 4.310843 0.000000 40 H 4.775981 4.305510 4.962869 2.472006 0.000000 41 H 8.260626 8.875005 10.161191 7.384702 5.482412 42 H 11.135739 12.309663 13.987689 11.625472 9.537634 43 H 9.764397 11.226433 13.196323 11.587334 9.275991 44 H 6.050266 7.149499 9.102330 8.325344 6.128219 45 H 4.872310 5.586456 7.395509 6.693492 4.617888 46 H 5.834690 6.907497 8.487363 6.413837 4.081436 47 H 5.385523 6.977082 8.879828 7.569541 5.185036 48 H 6.722025 8.138289 9.953789 8.121854 5.738146 41 42 43 44 45 41 H 0.000000 42 H 4.293450 0.000000 43 H 4.959284 2.527273 0.000000 44 H 4.506239 6.021877 4.556355 0.000000 45 H 4.588084 7.221861 6.104932 1.770755 0.000000 46 H 3.520594 6.410134 6.071227 4.785840 4.436633 47 H 4.919985 6.891365 6.000411 4.919079 4.848055 48 H 3.580250 5.150409 4.557882 4.433277 4.762093 46 47 48 46 H 0.000000 47 H 1.774673 0.000000 48 H 1.774493 1.770106 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): 0.2269048 0.0712337 0.0648161 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 3103.0979962559 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000435 -0.000188 0.000254 Rot= 1.000000 0.000008 -0.000006 0.000012 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 3699. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1109 313. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 3699. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1340 715. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44353222 A.U. after 7 cycles NFock= 7 Conv=0.44D-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 -0.000017067 -0.000014449 0.000001646 2 9 -0.000001500 0.000007932 -0.000009898 3 9 0.000013816 -0.000005176 -0.000011886 4 8 -0.000004034 0.000002754 -0.000037881 5 7 -0.000006620 0.000022143 0.000005462 6 7 0.000013329 -0.000005883 -0.000002775 7 7 0.000016242 0.000002168 -0.000003559 8 7 -0.000039406 0.000003548 -0.000008318 9 7 -0.000009565 0.000014541 -0.000010481 10 6 -0.000015682 -0.000005708 -0.000001359 11 6 -0.000001101 -0.000023512 0.000021301 12 6 0.000002641 -0.000028205 -0.000002386 13 6 -0.000030631 0.000012177 -0.000005288 14 6 0.000017152 0.000008383 0.000009761 15 6 -0.000002785 0.000012807 0.000012587 16 6 0.000079962 -0.000012477 0.000004633 17 6 0.000000874 0.000019299 -0.000009209 18 6 0.000011106 -0.000012955 0.000012396 19 6 0.000017048 -0.000035853 0.000014326 20 6 0.000003972 -0.000000123 -0.000009926 21 6 0.000008793 -0.000007664 -0.000021342 22 6 0.000016337 -0.000003099 -0.000018868 23 6 -0.000004427 0.000008910 0.000002347 24 6 -0.000010740 0.000002087 0.000014212 25 6 -0.000024123 0.000009959 0.000013076 26 6 0.000007224 -0.000012679 0.000008121 27 6 0.000005749 -0.000003880 -0.000003853 28 6 -0.000032820 0.000006293 0.000024158 29 6 0.000017859 -0.000002890 -0.000007619 30 6 0.000005609 -0.000004751 0.000006085 31 6 -0.000011823 -0.000000726 0.000015243 32 1 0.000008635 0.000002259 -0.000000825 33 1 -0.000003251 0.000007552 -0.000006555 34 1 -0.000014950 0.000007349 0.000007513 35 1 -0.000001668 0.000018773 -0.000006148 36 1 -0.000003477 0.000006297 0.000009443 37 1 -0.000008385 0.000002277 0.000003812 38 1 0.000004013 -0.000003325 0.000005308 39 1 0.000002355 -0.000003464 0.000000544 40 1 -0.000001102 0.000001021 -0.000009258 41 1 0.000002698 -0.000001510 -0.000000062 42 1 -0.000002701 0.000002815 -0.000002994 43 1 -0.000006553 0.000005752 -0.000001714 44 1 -0.000000313 0.000012745 -0.000010847 45 1 0.000008523 -0.000001366 0.000012820 46 1 0.000006849 -0.000003836 0.000003057 47 1 -0.000014172 -0.000011155 0.000003354 48 1 -0.000001891 0.000004844 -0.000008156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079962 RMS 0.000013643 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 0.000036332 RMS 0.000008719 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -2.46D-07 DEPred=-2.46D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 3.64D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00204 0.00230 0.00370 0.00581 0.00813 Eigenvalues --- 0.00903 0.01046 0.01205 0.01509 0.01567 Eigenvalues --- 0.01738 0.01806 0.01924 0.02000 0.02021 Eigenvalues --- 0.02084 0.02093 0.02114 0.02128 0.02129 Eigenvalues --- 0.02131 0.02156 0.02159 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02211 0.02220 0.02225 Eigenvalues --- 0.02291 0.02402 0.02437 0.02493 0.02892 Eigenvalues --- 0.04195 0.04359 0.04519 0.05056 0.05390 Eigenvalues --- 0.05513 0.05561 0.05920 0.06333 0.06597 Eigenvalues --- 0.07107 0.08269 0.08425 0.09672 0.12728 Eigenvalues --- 0.15505 0.15798 0.15981 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16015 0.16023 0.16094 0.17289 0.17828 Eigenvalues --- 0.18298 0.19086 0.19952 0.21845 0.22095 Eigenvalues --- 0.22114 0.22505 0.23008 0.23342 0.23664 Eigenvalues --- 0.23984 0.24318 0.24495 0.24759 0.24960 Eigenvalues --- 0.25004 0.25012 0.25093 0.25551 0.25780 Eigenvalues --- 0.26660 0.27957 0.28198 0.28664 0.29221 Eigenvalues --- 0.29978 0.31590 0.32211 0.34336 0.34454 Eigenvalues --- 0.34519 0.34619 0.34902 0.34981 0.35176 Eigenvalues --- 0.35350 0.35385 0.35405 0.35455 0.35486 Eigenvalues --- 0.35599 0.35731 0.35812 0.35930 0.36087 Eigenvalues --- 0.37211 0.38116 0.40719 0.41169 0.41866 Eigenvalues --- 0.42414 0.42520 0.44775 0.45096 0.45762 Eigenvalues --- 0.45858 0.46104 0.46292 0.46362 0.46974 Eigenvalues --- 0.47259 0.47625 0.47965 0.49218 0.50741 Eigenvalues --- 0.51210 0.52240 0.52755 0.53898 0.58335 Eigenvalues --- 0.61727 0.63964 1.25707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.17065544D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90551 0.03247 0.02082 0.01853 0.02267 Iteration 1 RMS(Cart)= 0.00075545 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31201 0.00001 0.00001 0.00006 0.00007 3.31208 R2 3.26300 -0.00001 0.00001 -0.00007 -0.00006 3.26295 R3 2.57754 0.00000 0.00001 -0.00003 -0.00002 2.57751 R4 2.55673 0.00002 -0.00001 0.00008 0.00007 2.55680 R5 2.67192 -0.00003 -0.00002 0.00002 0.00000 2.67192 R6 1.84905 0.00001 0.00002 -0.00005 -0.00004 1.84901 R7 2.57352 0.00001 0.00000 0.00002 0.00002 2.57354 R8 2.55271 -0.00001 0.00000 -0.00005 -0.00005 2.55266 R9 2.74862 0.00000 -0.00002 0.00006 0.00004 2.74866 R10 2.50395 0.00000 0.00000 -0.00002 -0.00002 2.50394 R11 2.57698 0.00000 -0.00001 0.00004 0.00003 2.57701 R12 2.50535 0.00001 -0.00001 0.00005 0.00004 2.50539 R13 2.46829 -0.00003 -0.00001 -0.00003 -0.00004 2.46826 R14 2.61983 0.00001 0.00000 0.00002 0.00002 2.61986 R15 2.20018 -0.00002 -0.00001 0.00001 0.00000 2.20019 R16 2.04391 0.00001 0.00000 0.00000 0.00001 2.04392 R17 2.04184 0.00001 0.00001 0.00001 0.00002 2.04186 R18 2.95346 0.00000 0.00000 0.00002 0.00002 2.95348 R19 2.06051 0.00001 0.00001 -0.00001 0.00000 2.06051 R20 2.06000 0.00001 0.00001 0.00000 0.00001 2.06002 R21 2.97924 -0.00003 -0.00003 -0.00005 -0.00008 2.97916 R22 2.89503 -0.00002 0.00000 -0.00006 -0.00006 2.89497 R23 2.91591 0.00000 0.00001 -0.00004 -0.00003 2.91588 R24 2.85519 0.00000 0.00000 0.00001 0.00001 2.85521 R25 2.06440 0.00001 0.00001 0.00000 0.00001 2.06441 R26 2.06390 0.00001 0.00001 0.00000 0.00001 2.06391 R27 2.06544 0.00002 0.00001 0.00002 0.00003 2.06547 R28 2.06414 0.00001 0.00001 -0.00001 0.00000 2.06414 R29 2.59496 0.00000 0.00000 0.00001 0.00001 2.59497 R30 2.04050 0.00001 0.00001 0.00000 0.00001 2.04051 R31 2.78490 -0.00001 0.00000 -0.00001 -0.00001 2.78489 R32 2.70588 0.00002 0.00001 0.00000 0.00001 2.70590 R33 2.65852 -0.00001 -0.00001 0.00000 -0.00001 2.65851 R34 2.65723 -0.00002 -0.00001 -0.00003 -0.00004 2.65719 R35 2.62249 0.00001 0.00000 0.00003 0.00003 2.62252 R36 2.04926 0.00001 0.00001 -0.00001 0.00000 2.04926 R37 2.65759 -0.00002 -0.00001 -0.00003 -0.00003 2.65756 R38 2.04895 0.00001 0.00001 -0.00001 0.00000 2.04895 R39 2.65550 -0.00001 -0.00001 -0.00001 -0.00001 2.65549 R40 2.62468 0.00001 0.00000 0.00003 0.00003 2.62471 R41 2.04923 0.00000 0.00001 -0.00002 -0.00001 2.04922 R42 2.04716 0.00001 0.00001 0.00000 0.00001 2.04716 R43 2.64478 0.00000 0.00000 0.00002 0.00002 2.64480 R44 2.64441 0.00001 0.00000 0.00000 0.00001 2.64442 R45 2.62505 -0.00001 0.00000 -0.00004 -0.00003 2.62502 R46 2.04411 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62439 -0.00001 0.00000 -0.00001 -0.00001 2.62438 R48 2.63518 0.00001 0.00001 0.00000 0.00001 2.63519 R49 2.04800 0.00000 0.00000 0.00000 0.00001 2.04801 R50 2.62303 0.00001 0.00000 0.00003 0.00003 2.62306 R51 2.04842 0.00001 0.00001 0.00000 0.00001 2.04842 A1 1.55929 0.00000 0.00000 -0.00001 0.00000 1.55928 A2 1.86100 -0.00003 -0.00002 -0.00010 -0.00012 1.86088 A3 1.90943 0.00000 -0.00001 0.00001 0.00000 1.90943 A4 2.11297 0.00000 -0.00001 -0.00001 -0.00002 2.11295 A5 2.26064 0.00000 0.00001 0.00000 0.00001 2.26066 A6 1.78747 0.00000 0.00001 0.00000 0.00000 1.78747 A7 1.78652 -0.00001 0.00001 -0.00004 -0.00003 1.78649 A8 1.96497 0.00001 0.00001 0.00002 0.00002 1.96499 A9 2.01081 0.00000 -0.00001 0.00001 0.00001 2.01082 A10 2.12181 0.00000 0.00001 0.00003 0.00003 2.12184 A11 2.15053 -0.00001 0.00000 -0.00004 -0.00004 2.15050 A12 1.93055 0.00000 0.00000 0.00002 0.00002 1.93057 A13 2.14590 0.00000 0.00002 -0.00006 -0.00004 2.14586 A14 2.20668 -0.00001 -0.00002 0.00004 0.00003 2.20671 A15 1.97753 0.00002 -0.00001 0.00008 0.00006 1.97759 A16 1.89287 -0.00001 0.00002 -0.00012 -0.00010 1.89277 A17 1.85810 -0.00001 -0.00003 -0.00002 -0.00005 1.85805 A18 1.92540 0.00000 0.00001 -0.00004 -0.00003 1.92538 A19 1.91181 0.00000 0.00000 0.00006 0.00006 1.91187 A20 1.89546 0.00001 0.00001 0.00005 0.00006 1.89552 A21 1.91644 0.00001 -0.00001 0.00002 0.00002 1.91646 A22 1.92333 0.00000 -0.00001 -0.00008 -0.00009 1.92325 A23 1.87038 -0.00002 -0.00002 -0.00016 -0.00018 1.87020 A24 1.90650 -0.00001 0.00001 -0.00005 -0.00004 1.90646 A25 1.91817 0.00002 0.00002 0.00011 0.00013 1.91830 A26 1.92884 0.00001 0.00001 0.00015 0.00015 1.92900 A27 1.95004 0.00001 0.00000 0.00004 0.00004 1.95008 A28 1.93442 0.00000 0.00001 0.00001 0.00002 1.93444 A29 1.88109 -0.00001 -0.00001 -0.00008 -0.00009 1.88100 A30 1.91054 -0.00001 -0.00003 0.00001 -0.00002 1.91053 A31 1.89754 0.00000 0.00001 0.00003 0.00004 1.89758 A32 1.88864 0.00001 0.00002 -0.00002 0.00000 1.88864 A33 1.92673 0.00000 -0.00002 0.00005 0.00003 1.92676 A34 1.92369 0.00001 0.00002 -0.00001 0.00000 1.92369 A35 1.93220 0.00000 0.00001 -0.00005 -0.00004 1.93216 A36 1.89566 0.00000 0.00000 0.00000 0.00000 1.89566 A37 1.89626 0.00000 -0.00001 0.00003 0.00002 1.89628 A38 1.88835 0.00000 0.00001 -0.00002 -0.00001 1.88834 A39 1.98019 0.00000 0.00000 -0.00002 -0.00002 1.98017 A40 2.14069 -0.00003 0.00000 -0.00024 -0.00023 2.14046 A41 2.16195 0.00004 0.00000 0.00024 0.00025 2.16219 A42 1.93131 0.00000 -0.00001 0.00004 0.00003 1.93134 A43 2.10369 0.00000 0.00001 -0.00006 -0.00005 2.10364 A44 2.24795 0.00000 -0.00001 0.00002 0.00002 2.24797 A45 1.98895 -0.00001 0.00000 -0.00003 -0.00003 1.98892 A46 2.08803 0.00000 -0.00001 0.00002 0.00001 2.08805 A47 2.20613 0.00001 0.00001 0.00001 0.00002 2.20615 A48 2.11524 0.00001 0.00000 0.00002 0.00003 2.11527 A49 2.09634 0.00000 0.00000 0.00002 0.00002 2.09635 A50 2.07161 -0.00001 0.00000 -0.00004 -0.00004 2.07156 A51 2.11039 0.00000 0.00000 0.00002 0.00002 2.11041 A52 2.09805 0.00000 -0.00001 0.00001 0.00000 2.09806 A53 2.07461 0.00000 0.00001 -0.00003 -0.00003 2.07459 A54 2.09177 0.00001 0.00001 0.00001 0.00001 2.09178 A55 2.09831 0.00000 0.00001 0.00000 0.00000 2.09831 A56 2.09307 -0.00001 -0.00001 0.00000 -0.00002 2.09305 A57 2.09552 0.00001 0.00001 0.00000 0.00001 2.09553 A58 2.09704 0.00001 0.00001 0.00001 0.00002 2.09706 A59 2.09062 -0.00001 -0.00002 -0.00002 -0.00003 2.09059 A60 2.09192 0.00001 0.00001 0.00000 0.00001 2.09193 A61 2.09287 -0.00001 -0.00001 0.00001 -0.00001 2.09287 A62 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A63 2.11003 0.00000 0.00000 0.00004 0.00003 2.11006 A64 2.08354 0.00000 0.00000 -0.00002 -0.00002 2.08351 A65 2.08959 0.00000 0.00001 -0.00002 -0.00001 2.08958 A66 2.10480 -0.00003 -0.00001 -0.00011 -0.00012 2.10469 A67 2.13955 0.00003 0.00000 0.00011 0.00012 2.13967 A68 2.03877 0.00000 0.00000 0.00000 0.00000 2.03877 A69 2.09414 0.00000 0.00000 0.00001 0.00001 2.09415 A70 2.09039 0.00000 0.00000 0.00003 0.00003 2.09041 A71 2.09866 0.00000 0.00001 -0.00004 -0.00004 2.09863 A72 2.06809 0.00000 0.00000 -0.00002 -0.00002 2.06808 A73 2.07501 -0.00001 -0.00001 0.00001 0.00000 2.07501 A74 2.14008 0.00001 0.00000 0.00002 0.00002 2.14010 A75 2.06059 -0.00001 0.00000 -0.00003 -0.00003 2.06056 A76 2.10176 0.00000 0.00000 0.00004 0.00004 2.10180 A77 2.12084 0.00000 0.00000 -0.00001 -0.00001 2.12083 A78 2.08076 0.00001 0.00000 0.00003 0.00003 2.08079 A79 2.12048 0.00000 0.00001 -0.00003 -0.00003 2.12046 A80 2.08194 0.00000 -0.00001 0.00000 -0.00001 2.08194 A81 2.08066 0.00002 0.00001 0.00007 0.00007 2.08073 A82 2.05049 -0.00001 0.00000 -0.00004 -0.00004 2.05045 A83 2.15204 -0.00001 -0.00001 -0.00003 -0.00004 2.15200 A84 3.14136 0.00000 0.00002 -0.00003 0.00000 3.14135 A85 3.14231 -0.00002 -0.00014 -0.00015 -0.00029 3.14201 D1 0.00084 0.00001 -0.00002 0.00026 0.00025 0.00109 D2 3.11460 0.00001 0.00001 -0.00005 -0.00003 3.11457 D3 0.00627 -0.00001 0.00002 -0.00026 -0.00024 0.00603 D4 -3.11394 -0.00001 0.00002 -0.00026 -0.00024 -3.11418 D5 1.27333 -0.00001 -0.00010 -0.00020 -0.00030 1.27303 D6 -0.82751 0.00000 -0.00010 -0.00010 -0.00021 -0.82771 D7 -2.92706 0.00000 -0.00009 -0.00014 -0.00023 -2.92729 D8 0.00013 0.00000 0.00001 0.00004 0.00005 0.00018 D9 3.12504 0.00000 -0.00006 -0.00005 -0.00011 3.12493 D10 -0.00081 0.00000 -0.00001 0.00000 -0.00001 -0.00083 D11 -3.13187 0.00000 -0.00003 0.00010 0.00007 -3.13180 D12 -3.12388 0.00000 0.00006 0.00010 0.00017 -3.12371 D13 0.02825 0.00000 0.00004 0.00021 0.00025 0.02851 D14 -1.53950 0.00000 -0.00018 0.00058 0.00041 -1.53909 D15 2.59972 0.00000 -0.00020 0.00067 0.00048 2.60020 D16 0.56299 0.00000 -0.00021 0.00069 0.00048 0.56347 D17 1.58169 0.00000 -0.00026 0.00047 0.00021 1.58190 D18 -0.56227 0.00000 -0.00028 0.00056 0.00028 -0.56200 D19 -2.59900 0.00000 -0.00029 0.00057 0.00028 -2.59872 D20 0.00059 0.00000 -0.00001 -0.00007 -0.00008 0.00051 D21 3.13448 0.00000 -0.00001 -0.00001 -0.00002 3.13447 D22 -0.00106 0.00000 0.00000 0.00007 0.00007 -0.00099 D23 -3.13481 0.00000 0.00001 0.00000 0.00001 -3.13480 D24 0.00108 0.00000 0.00001 -0.00004 -0.00003 0.00105 D25 3.13168 0.00000 0.00003 -0.00015 -0.00012 3.13156 D26 -0.00774 -0.00001 0.00001 -0.00019 -0.00018 -0.00792 D27 -3.12110 0.00000 -0.00002 0.00013 0.00011 -3.12099 D28 0.01288 0.00000 0.00001 -0.00002 -0.00001 0.01287 D29 -3.14109 0.00000 0.00000 0.00005 0.00005 -3.14104 D30 0.94137 0.00000 -0.00013 0.00003 -0.00010 0.94127 D31 3.05238 -0.00001 -0.00014 -0.00008 -0.00021 3.05217 D32 -1.11191 0.00001 -0.00011 0.00014 0.00003 -1.11187 D33 3.06724 0.00000 -0.00010 -0.00010 -0.00021 3.06703 D34 -1.10494 -0.00001 -0.00011 -0.00021 -0.00033 -1.10526 D35 1.01396 0.00001 -0.00009 0.00001 -0.00008 1.01389 D36 -1.13038 0.00000 -0.00008 -0.00003 -0.00011 -1.13049 D37 0.98063 -0.00001 -0.00009 -0.00014 -0.00023 0.98040 D38 3.09953 0.00001 -0.00007 0.00008 0.00002 3.09955 D39 -1.06156 0.00001 0.00004 -0.00014 -0.00010 -1.06166 D40 1.07433 0.00000 0.00001 -0.00009 -0.00008 1.07425 D41 3.13801 0.00000 0.00004 -0.00015 -0.00011 3.13790 D42 3.11481 0.00001 0.00004 -0.00009 -0.00004 3.11477 D43 -1.03249 0.00000 0.00002 -0.00004 -0.00002 -1.03251 D44 1.03120 0.00001 0.00004 -0.00010 -0.00006 1.03114 D45 1.00240 -0.00001 0.00001 -0.00029 -0.00028 1.00212 D46 3.13829 -0.00002 -0.00002 -0.00024 -0.00026 3.13803 D47 -1.08122 -0.00001 0.00001 -0.00030 -0.00029 -1.08151 D48 -0.00840 -0.00001 -0.00003 -0.00015 -0.00018 -0.00858 D49 -3.13790 -0.00001 -0.00003 -0.00009 -0.00012 -3.13802 D50 2.07329 0.00000 -0.00004 -0.00015 -0.00019 2.07310 D51 -1.05621 0.00000 -0.00004 -0.00009 -0.00013 -1.05634 D52 -2.10443 0.00000 -0.00001 -0.00004 -0.00005 -2.10448 D53 1.04925 0.00000 -0.00001 0.00002 0.00001 1.04926 D54 1.01110 0.00000 -0.00003 -0.00017 -0.00020 1.01089 D55 3.10527 0.00000 -0.00004 -0.00015 -0.00019 3.10509 D56 -1.08933 0.00000 -0.00001 -0.00021 -0.00022 -1.08956 D57 -1.13840 0.00000 -0.00002 -0.00022 -0.00024 -1.13865 D58 0.95577 0.00000 -0.00003 -0.00020 -0.00023 0.95555 D59 3.04435 0.00000 0.00000 -0.00026 -0.00027 3.04409 D60 3.08496 0.00000 -0.00004 -0.00023 -0.00026 3.08470 D61 -1.10404 0.00000 -0.00005 -0.00020 -0.00025 -1.10429 D62 0.98453 0.00000 -0.00002 -0.00027 -0.00028 0.98425 D63 2.35897 0.00000 0.00003 0.00057 0.00060 2.35957 D64 -0.81338 0.00000 0.00006 0.00023 0.00029 -0.81310 D65 -1.76550 0.00000 0.00001 0.00064 0.00066 -1.76484 D66 1.34534 0.00000 0.00005 0.00029 0.00034 1.34568 D67 0.29987 0.00001 0.00002 0.00067 0.00070 0.30057 D68 -2.87248 0.00000 0.00005 0.00033 0.00038 -2.87210 D69 -0.01197 0.00001 -0.00002 0.00022 0.00020 -0.01178 D70 -3.14020 0.00001 -0.00001 0.00014 0.00013 -3.14006 D71 3.10598 0.00000 -0.00002 0.00022 0.00020 3.10618 D72 -0.02224 0.00000 -0.00001 0.00014 0.00014 -0.02211 D73 2.88166 0.00001 -0.00011 0.00092 0.00080 2.88246 D74 -0.26180 0.00001 -0.00012 0.00092 0.00080 -0.26100 D75 -0.27399 0.00001 -0.00013 0.00099 0.00087 -0.27312 D76 2.86574 0.00001 -0.00013 0.00099 0.00087 2.86660 D77 3.13041 0.00000 -0.00001 0.00008 0.00006 3.13047 D78 -0.02876 0.00000 -0.00003 0.00015 0.00012 -0.02865 D79 -0.00934 0.00000 -0.00001 0.00008 0.00007 -0.00928 D80 3.11467 0.00000 -0.00003 0.00014 0.00012 3.11479 D81 -3.13345 0.00000 0.00001 -0.00007 -0.00006 -3.13351 D82 -0.00057 0.00000 0.00003 -0.00007 -0.00004 -0.00061 D83 0.00632 0.00000 0.00001 -0.00007 -0.00006 0.00627 D84 3.13921 0.00000 0.00002 -0.00007 -0.00005 3.13916 D85 0.00605 0.00000 0.00000 -0.00003 -0.00003 0.00602 D86 3.13866 0.00000 0.00000 0.00000 0.00000 3.13866 D87 -3.11820 0.00000 0.00002 -0.00009 -0.00008 -3.11828 D88 0.01442 0.00000 0.00002 -0.00007 -0.00005 0.01436 D89 3.13881 0.00000 0.00002 -0.00005 -0.00003 3.13878 D90 0.00039 0.00000 0.00001 -0.00003 -0.00002 0.00037 D91 0.00617 0.00000 0.00002 -0.00007 -0.00005 0.00612 D92 -3.13225 0.00000 0.00001 -0.00006 -0.00004 -3.13230 D93 3.14140 0.00000 -0.00002 0.00006 0.00004 3.14144 D94 0.00336 0.00000 -0.00002 0.00004 0.00002 0.00338 D95 -0.00336 0.00000 -0.00001 0.00004 0.00003 -0.00333 D96 -3.14140 0.00000 -0.00001 0.00002 0.00001 -3.14139 D97 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D98 -3.13291 0.00000 -0.00001 0.00001 0.00000 -3.13291 D99 3.13797 0.00000 0.00000 0.00003 0.00003 3.13800 D100 0.00512 0.00000 -0.00001 0.00003 0.00002 0.00514 D101 -3.13014 0.00000 0.00000 0.00006 0.00006 -3.13007 D102 0.01200 0.00000 -0.00003 0.00012 0.00009 0.01208 D103 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D104 -3.14101 0.00000 -0.00003 0.00006 0.00003 -3.14098 D105 -0.00874 0.00000 -0.00001 -0.00005 -0.00006 -0.00880 D106 3.13074 0.00000 -0.00001 -0.00003 -0.00004 3.13070 D107 -3.13867 0.00000 -0.00001 0.00001 0.00000 -3.13867 D108 0.00080 0.00000 -0.00001 0.00003 0.00002 0.00082 D109 3.14089 0.00000 0.00000 -0.00004 -0.00003 3.14086 D110 -0.00087 0.00000 0.00001 -0.00004 -0.00002 -0.00089 D111 -0.00125 0.00000 0.00003 -0.00009 -0.00006 -0.00130 D112 3.14018 0.00000 0.00004 -0.00009 -0.00005 3.14013 D113 -3.14092 0.00000 -0.00001 0.00003 0.00002 -3.14089 D114 0.00052 0.00000 0.00000 0.00002 0.00002 0.00054 D115 0.00084 0.00000 -0.00002 0.00003 0.00001 0.00086 D116 -3.14091 0.00000 -0.00001 0.00002 0.00001 -3.14090 D117 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 D118 -3.14101 0.00000 0.00001 -0.00001 0.00000 -3.14101 D119 -3.14143 0.00000 0.00000 0.00001 0.00001 -3.14142 D120 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00074 D121 3.13867 0.00000 0.00001 -0.00001 -0.00001 3.13867 D122 -0.00083 0.00000 0.00000 -0.00003 -0.00003 -0.00086 D123 -0.00349 0.00000 0.00000 0.00000 0.00001 -0.00348 D124 3.14019 0.00000 0.00000 -0.00002 -0.00002 3.14017 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.004279 0.000006 NO RMS Displacement 0.000755 0.000004 NO Predicted change in Energy=-6.641311D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977953 7.978086 6.707541 2 9 0 -1.992120 10.824064 2.785450 3 9 0 2.387467 9.340476 -0.084151 4 8 0 1.104341 8.427234 4.468843 5 7 0 1.120696 11.245443 5.077363 6 7 0 2.162610 10.970787 5.910213 7 7 0 2.664157 12.727057 4.561630 8 7 0 -0.490345 7.369105 6.504477 9 7 0 3.757827 4.165967 12.008994 10 6 0 3.056096 11.884212 5.559456 11 6 0 1.442608 12.291703 4.285909 12 6 0 -0.096022 10.449071 5.109666 13 6 0 -0.042319 9.199539 4.172391 14 6 0 -1.346702 8.338668 4.379396 15 6 0 -1.371275 7.106429 3.451021 16 6 0 -1.471350 7.888949 5.816432 17 6 0 -2.190775 7.267822 8.070366 18 6 0 -0.870172 7.016336 7.790285 19 6 0 2.974704 4.650501 11.296592 20 6 0 0.118302 6.414980 8.703018 21 6 0 -0.125115 6.328039 10.085894 22 6 0 0.804141 5.748741 10.938438 23 6 0 2.011167 5.246030 10.420648 24 6 0 2.269567 5.333715 9.042171 25 6 0 1.330575 5.912411 8.198043 26 6 0 0.079578 9.647343 2.712431 27 6 0 1.193324 9.284087 1.946659 28 6 0 1.297587 9.708528 0.628107 29 6 0 0.329252 10.493151 0.015450 30 6 0 -0.786422 10.863179 0.765735 31 6 0 -0.888013 10.438746 2.083406 32 1 0 4.020573 11.948615 6.044723 33 1 0 0.767776 12.699002 3.546856 34 1 0 0.929846 7.983811 5.323418 35 1 0 -2.205118 8.972095 4.144206 36 1 0 -2.741447 7.061867 8.976066 37 1 0 -1.040824 6.730186 10.505089 38 1 0 0.606151 5.690084 12.002851 39 1 0 3.199519 4.946595 8.640614 40 1 0 1.528525 5.971583 7.134614 41 1 0 1.970267 8.672398 2.385154 42 1 0 0.446575 10.803794 -1.016185 43 1 0 -1.575854 11.474035 0.343052 44 1 0 -0.935270 11.090103 4.838262 45 1 0 -0.225683 10.124955 6.142375 46 1 0 -0.491827 6.482235 3.623639 47 1 0 -2.266242 6.508348 3.640695 48 1 0 -1.381746 7.412904 2.402656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.945124 0.000000 3 F 8.761901 5.442097 0.000000 4 O 4.677459 4.262238 4.817695 0.000000 5 N 5.489264 3.888450 5.645780 2.883204 0.000000 6 N 6.001448 5.200716 6.216178 3.109203 1.361859 7 N 7.680564 5.334521 5.755760 4.574945 2.200781 8 N 2.569102 5.293697 7.455074 2.794005 4.433746 9 N 9.381278 12.746210 13.224885 9.058325 10.252850 10 C 7.279126 5.856920 6.226393 4.116975 2.094329 11 C 6.634227 4.025258 5.357231 3.883557 1.350811 12 C 4.118798 3.022877 5.862801 2.437078 1.454529 13 C 4.066556 2.892129 4.903251 1.413919 2.521369 14 C 2.865529 3.022320 5.905158 2.454273 3.876151 15 C 3.734450 3.827433 5.622860 2.984821 5.097680 16 C 1.752676 4.251228 7.198213 2.956337 4.304761 17 C 1.726678 6.373119 9.578745 5.017270 5.978743 18 C 2.557349 6.387951 8.832926 4.113552 5.404520 19 C 8.219874 11.628488 12.323231 8.023723 9.252535 20 C 4.001503 7.675383 9.535302 4.790582 6.122380 21 C 4.719599 8.774761 10.900352 6.121229 7.128694 22 C 6.097106 10.002459 11.700639 7.008574 8.041526 23 C 6.792835 10.268252 11.280820 6.809285 8.083104 24 C 6.322947 9.351602 9.967838 5.642955 7.210280 25 C 5.005199 8.028748 9.025707 4.503604 6.182550 26 C 5.300549 2.383681 3.638872 2.371453 3.038215 27 C 6.463063 3.636228 2.356554 2.665244 3.695064 28 C 7.631133 4.089098 1.353001 4.053432 4.710549 29 C 7.877007 3.629211 2.361107 4.970059 5.178348 30 C 6.959283 2.352549 3.621395 4.818902 4.730048 31 C 5.639620 1.363960 4.078390 3.702156 3.694516 32 H 8.073648 6.931085 6.858026 4.836107 3.136802 33 H 6.804959 3.422303 5.204546 4.383074 2.140056 34 H 4.145687 4.800646 5.762552 0.978453 3.276462 35 H 2.855873 2.306810 6.253523 3.369686 4.135206 36 H 2.457967 7.282812 10.657644 6.080245 6.900605 37 H 4.441970 8.789631 11.432358 6.627064 7.383761 38 H 6.791249 10.865967 12.751238 8.031280 8.893208 39 H 7.147578 9.786761 9.802406 5.823083 7.529525 40 H 4.951443 7.406533 8.012352 3.649176 5.675579 41 H 6.606813 4.526633 2.591882 2.269734 3.819728 42 H 8.908870 4.516644 2.603277 6.013837 6.146611 43 H 7.395556 2.561455 4.521337 5.786933 5.453195 44 H 4.165502 2.324165 6.191278 3.374515 2.075643 45 H 3.536021 3.857200 6.798058 2.729822 2.049995 46 H 4.234246 4.669573 5.496143 2.654269 5.234662 47 H 3.474507 4.408173 6.599427 3.965953 5.997952 48 H 4.625942 3.486416 4.909859 3.388012 5.301380 6 7 8 9 10 6 N 0.000000 7 N 2.270398 0.000000 8 N 4.512586 6.514076 0.000000 9 N 9.276067 11.399631 7.655505 0.000000 10 C 1.325025 1.363694 5.818634 10.082671 0.000000 11 C 2.213953 1.325797 5.735009 11.447002 2.095547 12 C 2.452444 3.620519 3.403994 10.096051 3.492534 13 C 3.319496 4.463172 2.998307 10.059339 4.328001 14 C 4.646151 5.947954 2.487844 10.083571 5.774777 15 C 5.785259 7.007826 3.188829 10.401581 6.846482 16 C 4.765730 6.487236 1.306145 8.919232 6.043668 17 C 6.109843 8.104619 2.313813 7.779470 7.425994 18 C 5.326361 7.451713 1.386368 6.880442 6.639909 19 C 8.343776 10.520785 6.508589 1.164290 9.232980 20 C 5.721393 7.967107 2.472729 5.406817 6.958815 21 C 6.650196 8.901964 3.747500 4.842530 7.840905 22 C 7.375517 9.634326 4.895026 3.517886 8.464558 23 C 7.289705 9.524718 5.108953 2.596189 8.293884 24 C 6.449588 8.654043 4.266125 3.518606 7.460358 25 C 5.613699 7.838453 2.881991 4.844064 6.752923 26 C 4.039348 4.425407 4.460359 11.401802 4.687088 27 C 4.415227 4.566779 5.222605 11.576804 4.825233 28 C 5.499291 5.143116 6.572772 12.895633 5.669582 29 C 6.191734 5.577623 7.248371 13.986904 6.332988 30 C 5.930768 5.457963 6.725279 13.853292 6.227938 31 C 4.922785 4.898559 5.396916 12.627306 5.452366 32 H 2.103870 2.155319 6.444507 9.808729 1.081594 33 H 3.243107 2.151003 6.224002 12.383895 3.154497 34 H 3.284213 5.107498 1.946717 8.201849 4.448570 35 H 5.117675 6.163102 3.328799 10.977726 6.177680 36 H 6.980608 8.989004 3.357173 7.734691 8.278873 37 H 7.025495 9.220307 4.088538 5.644820 8.234563 38 H 8.211494 10.446346 5.852652 3.500861 9.267512 39 H 6.694861 8.801154 4.903747 3.502437 7.592406 40 H 5.185871 7.317536 2.534951 5.655936 6.306645 41 H 4.212556 4.653901 4.972123 10.775972 4.644456 42 H 7.137762 6.303066 8.320774 14.989344 7.156534 43 H 6.724779 6.110987 7.482776 14.763136 6.988139 44 H 3.280270 3.963839 4.101226 11.017631 4.133005 45 H 2.544264 4.197722 2.792109 9.262565 3.768933 46 H 5.693993 7.059594 3.014261 9.681882 6.746592 47 H 6.684220 7.989324 3.477925 10.573768 7.804412 48 H 6.125679 7.019312 4.197792 11.368357 7.046448 11 12 13 14 15 11 C 0.000000 12 C 2.537963 0.000000 13 C 3.432110 1.562914 0.000000 14 C 4.838955 2.559549 1.576504 0.000000 15 C 5.958359 3.943428 2.582171 1.543016 0.000000 16 C 5.497081 2.990864 2.542173 1.510912 2.493495 17 C 7.263813 4.824321 4.851969 3.934772 4.694249 18 C 6.742337 4.423651 4.305911 3.689146 4.369030 19 C 10.482603 9.018360 8.974988 8.951241 9.299037 20 C 7.469975 5.406663 5.320353 4.953839 5.502764 21 C 8.465393 6.461160 6.574336 6.172440 6.795612 22 C 9.352761 7.541749 7.642244 7.372576 7.914364 23 C 9.359476 7.727768 7.673835 7.572081 7.967288 24 C 8.468736 6.872225 6.633564 6.621829 6.903564 25 C 7.484165 5.670497 5.375493 5.257052 5.591054 26 C 3.365461 2.533839 1.531950 2.554541 3.017737 27 C 3.818375 3.608908 2.547124 3.641945 3.685440 28 C 4.480328 4.751308 3.823135 4.789672 4.675745 29 C 4.765624 5.112127 4.369400 5.147295 5.115157 30 C 4.404643 4.417904 3.863507 4.443604 4.654673 31 C 3.703548 3.128195 2.571904 3.145202 3.634315 32 H 3.139592 4.479879 5.250727 6.679272 7.697147 33 H 1.080504 2.872406 3.646065 4.916976 5.988455 34 H 4.460637 2.678731 1.935966 2.489934 3.093676 35 H 4.934145 2.749883 2.174908 1.092439 2.157895 36 H 8.176496 5.781044 5.910181 4.970403 5.692581 37 H 8.704948 6.620675 6.870065 6.340732 7.071819 38 H 10.189811 8.405772 8.605399 8.303354 8.891009 39 H 8.717845 7.321572 6.968649 7.094523 7.244923 40 H 6.932995 5.175660 4.654247 4.632628 4.823439 41 H 4.121973 3.853451 2.742735 3.884670 3.841124 42 H 5.596263 6.160057 5.452887 6.197176 6.077090 43 H 5.032476 5.095200 4.710509 5.116162 5.364448 44 H 2.720890 1.090376 2.194306 2.819615 4.240777 45 H 3.305218 1.090114 2.184229 2.748744 4.203244 46 H 6.158780 4.254495 2.808367 2.179065 1.092173 47 H 6.900657 4.732550 3.531436 2.177454 1.092998 48 H 5.943594 4.266064 2.849227 2.183065 1.092294 16 17 18 19 20 16 C 0.000000 17 C 2.446138 0.000000 18 C 2.240305 1.373202 0.000000 19 C 7.764477 6.628807 5.716156 0.000000 20 C 3.609981 2.541540 1.473700 4.242528 0.000000 21 C 4.741002 3.035210 2.509719 3.726768 1.406825 22 C 5.999442 4.416217 3.784309 2.458810 2.431327 23 C 6.349153 5.221856 4.284263 1.431900 2.810628 24 C 5.561392 4.957805 3.775764 2.458945 2.431481 25 C 4.174872 3.775361 2.495637 3.727812 1.406123 26 C 3.890006 6.286819 5.797312 10.345918 6.807115 27 C 4.901228 7.281294 6.599142 10.586060 7.418614 28 C 6.156021 8.573969 7.952601 11.925306 8.800135 29 C 6.608738 9.035207 8.600867 12.976870 9.599470 30 C 5.901246 8.261745 8.009339 12.792278 9.143602 31 C 4.558204 6.898959 6.654447 11.545871 7.811698 32 H 6.833317 8.037033 7.161966 9.051986 7.274295 33 H 5.770725 7.662434 7.278891 11.388912 8.154555 34 H 2.453121 4.218607 3.203358 7.139412 3.813336 35 H 2.123195 4.280127 4.347524 9.831752 5.720130 36 H 3.504355 1.079792 2.215812 6.623738 2.944687 37 H 4.848876 2.745782 2.735172 4.590864 2.165730 38 H 6.886422 5.077056 4.656629 2.681338 3.413556 39 H 6.200844 5.896486 4.644273 2.681870 3.413788 40 H 3.796465 4.048341 2.697251 4.599864 2.155278 41 H 4.922619 7.183922 6.326616 9.828442 6.959966 42 H 7.671989 10.100699 9.676393 13.994961 10.669226 43 H 6.543825 8.819395 8.708061 13.683867 9.917320 44 H 3.389924 5.160681 5.031327 9.923023 6.156552 45 H 2.580241 3.967612 3.576938 8.171786 4.520966 46 H 2.783280 4.824620 4.217742 8.616629 5.116335 47 H 2.696617 4.494939 4.407511 9.462128 5.596596 48 H 3.447972 5.726999 5.426373 10.281616 6.552905 21 22 23 24 25 21 C 0.000000 22 C 1.387780 0.000000 23 C 2.417954 1.406320 0.000000 24 C 2.795092 2.432190 1.405224 0.000000 25 C 2.419868 2.795297 2.418107 1.388938 0.000000 26 C 8.088736 9.131883 9.084008 7.966747 6.753270 27 C 8.759204 9.669655 9.422486 8.192071 7.104001 28 C 10.144039 11.055602 10.785033 9.533112 8.468502 29 C 10.907266 11.918332 11.774093 10.576687 9.430836 30 C 10.386057 11.496576 11.515042 10.412177 9.177743 31 C 9.028828 10.162240 10.241051 9.189998 7.924558 32 H 8.068994 8.528325 8.252943 7.470450 6.950442 33 H 9.173083 10.146080 10.214784 9.311354 8.246703 34 H 5.151282 6.044815 5.886123 4.758885 3.565775 35 H 6.827965 8.099830 8.429373 7.566418 6.188408 36 H 2.935203 4.259859 5.288801 5.301051 4.302085 37 H 1.084422 2.134226 3.394775 3.879297 3.408042 38 H 2.148595 1.084258 2.162087 3.414612 3.879534 39 H 3.879486 3.414860 2.161102 1.084399 2.149796 40 H 3.401712 3.878591 3.399616 2.143547 1.083313 41 H 8.317935 9.114071 8.735607 7.453339 6.466561 42 H 11.983964 12.984392 12.811629 11.593775 10.469436 43 H 11.113455 12.276220 12.377911 11.321019 10.053848 44 H 7.132408 8.292638 8.602192 7.815359 6.575004 45 H 5.475220 6.573737 6.863747 6.131156 4.938951 46 H 6.474489 7.464840 7.347960 6.189095 4.956917 47 H 6.793933 7.953698 8.115259 7.150474 5.836236 48 H 7.860548 8.967002 8.971923 7.857371 6.572266 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414890 1.389101 0.000000 29 C 2.837505 2.436807 1.388760 0.000000 30 C 2.453127 2.794192 2.386473 1.394481 0.000000 31 C 1.399365 2.384093 2.725429 2.400237 1.388064 32 H 5.650793 5.646873 6.463155 7.217781 7.221709 33 H 3.237669 3.795177 4.212212 4.186754 3.677011 34 H 3.210538 3.628035 5.015559 5.901867 5.657633 35 H 2.779528 4.059059 5.017393 5.077723 4.123465 36 H 7.340028 8.356629 9.644016 10.074500 9.256437 37 H 8.395870 9.206550 10.577971 11.228070 10.583070 38 H 10.111829 10.695262 12.083492 12.916808 12.448813 39 H 8.183791 8.224822 9.512814 10.648764 10.625790 40 H 5.930123 6.164407 7.506845 8.518529 8.357589 41 H 2.152285 1.081703 2.147854 3.409336 3.875741 42 H 3.921051 3.412564 2.151169 1.083759 2.167729 43 H 3.419241 3.877599 3.384514 2.167691 1.083978 44 H 2.762359 4.019200 4.961834 5.021442 4.081558 45 H 3.476466 4.508289 5.735932 6.163013 5.455974 46 H 3.342860 3.674557 4.752282 5.457165 5.238995 47 H 4.027138 4.747956 5.658420 5.979770 5.424003 48 H 2.687778 3.215625 3.949398 4.256077 3.865012 31 32 33 34 35 31 C 0.000000 32 H 6.485827 0.000000 33 H 3.161025 4.169305 0.000000 34 H 4.452976 5.078636 5.041375 0.000000 35 H 2.851793 7.157574 4.804661 3.492170 0.000000 36 H 7.896030 8.842963 8.577195 5.260249 5.223361 37 H 9.203342 8.529045 9.344240 5.683734 6.844163 38 H 11.098545 9.291221 10.984303 7.069709 8.968452 39 H 9.479906 7.512727 9.589555 5.037845 8.101385 40 H 7.163092 6.566816 7.662174 2.772707 5.646743 41 H 3.373544 5.322574 4.359940 3.192182 4.540696 42 H 3.394385 7.996280 4.951397 6.955317 6.084097 43 H 2.138640 8.003391 4.154216 6.577556 4.593958 44 H 2.831206 5.172327 2.675192 3.655555 2.565187 45 H 4.124605 4.622334 3.788060 2.567184 3.039724 46 H 4.264183 7.490308 6.343555 2.676778 3.066881 47 H 4.446649 8.654473 6.894800 3.901734 2.515414 48 H 3.082436 7.938664 5.820006 3.768322 2.478309 36 37 38 39 40 36 H 0.000000 37 H 2.310853 0.000000 38 H 4.716951 2.457159 0.000000 39 H 6.315218 4.963665 4.310796 0.000000 40 H 4.776225 4.305478 4.962837 2.472015 0.000000 41 H 8.260399 8.875371 10.161452 7.384000 5.481506 42 H 11.136005 12.310419 13.988238 11.624942 9.537107 43 H 9.764977 11.227527 13.197202 11.587113 9.275745 44 H 6.050652 7.150731 9.103160 8.324485 6.127215 45 H 4.872513 5.587682 7.396297 6.692430 4.616523 46 H 5.834830 6.907767 8.487889 6.415160 4.082834 47 H 5.385015 6.976444 8.879519 7.570522 5.186120 48 H 6.721736 8.138290 9.954074 8.122980 5.739208 41 42 43 44 45 41 H 0.000000 42 H 4.293437 0.000000 43 H 4.959266 2.527245 0.000000 44 H 4.506127 6.022127 4.556826 0.000000 45 H 4.587900 7.222031 6.105335 1.770800 0.000000 46 H 3.520307 6.409714 6.070867 4.785854 4.436696 47 H 4.920112 6.891790 6.000761 4.919160 4.847899 48 H 3.580869 5.150667 4.557678 4.433205 4.762058 46 47 48 46 H 0.000000 47 H 1.774689 0.000000 48 H 1.774514 1.770112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2268978 0.0712357 0.0648128 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 3103.0752177801 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.000329 -0.000314 0.000317 Rot= 1.000000 0.000011 0.000002 -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= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 3680. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 3693 3601. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 3680. Iteration 1 A^-1*A deviation from orthogonality is 3.34D-15 for 3663 732. Error on total polarization charges = 0.01065 SCF Done: E(RB3LYP) = -1795.44353229 A.U. after 6 cycles NFock= 6 Conv=0.92D-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 -0.000006907 0.000008734 0.000003917 2 9 0.000002898 -0.000000293 0.000010515 3 9 -0.000005673 0.000000471 -0.000001134 4 8 -0.000002709 -0.000000619 -0.000011221 5 7 -0.000001835 -0.000009197 0.000010835 6 7 0.000005276 -0.000004568 0.000005486 7 7 -0.000007174 -0.000006275 0.000006030 8 7 -0.000023072 0.000014378 -0.000016136 9 7 -0.000018607 0.000007886 -0.000016077 10 6 -0.000008453 0.000001197 -0.000019338 11 6 0.000010157 -0.000002792 0.000008746 12 6 0.000013937 -0.000004196 -0.000012083 13 6 -0.000005594 -0.000001424 0.000002570 14 6 0.000024416 0.000018003 0.000008024 15 6 -0.000011310 0.000006278 0.000004560 16 6 0.000026874 -0.000023846 0.000006460 17 6 -0.000001536 0.000001285 -0.000002888 18 6 0.000004076 -0.000003520 0.000008872 19 6 0.000025911 -0.000019223 0.000017158 20 6 0.000002372 0.000001925 -0.000002677 21 6 0.000010667 -0.000010520 -0.000002560 22 6 -0.000004740 0.000006134 -0.000021836 23 6 0.000000673 -0.000000983 -0.000002229 24 6 -0.000019070 0.000006560 0.000003640 25 6 -0.000000434 -0.000000028 0.000004649 26 6 -0.000000649 0.000003918 -0.000002386 27 6 0.000007184 -0.000006491 -0.000004096 28 6 -0.000009776 0.000001313 0.000002491 29 6 0.000009038 0.000001272 -0.000004966 30 6 0.000005451 -0.000004271 0.000006238 31 6 -0.000003968 0.000000715 -0.000002535 32 1 0.000004738 -0.000000750 -0.000000299 33 1 0.000004419 0.000006058 -0.000007599 34 1 0.000001812 -0.000007358 0.000023450 35 1 -0.000008514 0.000010868 -0.000004658 36 1 -0.000000321 0.000002068 0.000006222 37 1 -0.000005008 0.000001786 0.000004761 38 1 0.000001087 -0.000002251 0.000006564 39 1 0.000005199 -0.000004974 -0.000002935 40 1 0.000001446 0.000000092 -0.000004533 41 1 -0.000003647 0.000005066 -0.000000667 42 1 -0.000001498 0.000001503 -0.000000747 43 1 -0.000006201 0.000004736 0.000000627 44 1 -0.000009984 0.000009314 -0.000007620 45 1 0.000001396 -0.000003950 0.000004908 46 1 0.000003784 0.000000692 0.000003626 47 1 -0.000006466 -0.000005672 0.000001047 48 1 0.000000335 0.000000952 -0.000010176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026874 RMS 0.000008726 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 0.000029776 RMS 0.000005791 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= -6.72D-08 DEPred=-6.64D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.76D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00195 0.00230 0.00347 0.00430 0.00760 Eigenvalues --- 0.00904 0.01014 0.01215 0.01503 0.01569 Eigenvalues --- 0.01738 0.01809 0.01939 0.02007 0.02023 Eigenvalues --- 0.02083 0.02092 0.02115 0.02128 0.02129 Eigenvalues --- 0.02131 0.02154 0.02161 0.02166 0.02167 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02236 Eigenvalues --- 0.02289 0.02404 0.02439 0.02518 0.02938 Eigenvalues --- 0.04332 0.04397 0.04618 0.05055 0.05369 Eigenvalues --- 0.05522 0.05601 0.05936 0.06525 0.06585 Eigenvalues --- 0.07215 0.08272 0.08336 0.09729 0.12737 Eigenvalues --- 0.15652 0.15880 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16019 0.16065 0.16337 0.17239 0.17969 Eigenvalues --- 0.18263 0.19054 0.20568 0.21836 0.22083 Eigenvalues --- 0.22134 0.22820 0.23026 0.23320 0.23643 Eigenvalues --- 0.23978 0.24219 0.24339 0.24734 0.24963 Eigenvalues --- 0.25004 0.25028 0.25095 0.25365 0.25778 Eigenvalues --- 0.26608 0.28198 0.28554 0.28944 0.29878 Eigenvalues --- 0.30773 0.32107 0.32919 0.34343 0.34465 Eigenvalues --- 0.34510 0.34761 0.34836 0.34973 0.35216 Eigenvalues --- 0.35342 0.35386 0.35421 0.35468 0.35534 Eigenvalues --- 0.35547 0.35705 0.35827 0.35916 0.35987 Eigenvalues --- 0.38104 0.38582 0.40733 0.41164 0.41867 Eigenvalues --- 0.42418 0.42616 0.44793 0.45042 0.45716 Eigenvalues --- 0.45962 0.46087 0.46280 0.46389 0.47214 Eigenvalues --- 0.47389 0.47837 0.48617 0.49841 0.50923 Eigenvalues --- 0.51204 0.52369 0.52834 0.54404 0.58523 Eigenvalues --- 0.62315 0.64530 1.26349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.50840485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01095 0.07703 -0.05052 -0.04291 0.00545 Iteration 1 RMS(Cart)= 0.00069794 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31208 0.00001 0.00000 0.00005 0.00006 3.31213 R2 3.26295 0.00000 -0.00001 -0.00001 -0.00002 3.26293 R3 2.57751 0.00000 0.00000 0.00000 0.00000 2.57751 R4 2.55680 0.00000 0.00001 0.00000 0.00001 2.55681 R5 2.67192 0.00001 0.00001 -0.00001 0.00001 2.67193 R6 1.84901 0.00002 -0.00001 0.00001 0.00000 1.84901 R7 2.57354 0.00000 0.00000 0.00001 0.00001 2.57355 R8 2.55266 0.00000 -0.00001 0.00000 0.00000 2.55266 R9 2.74866 -0.00001 0.00001 -0.00002 -0.00001 2.74865 R10 2.50394 0.00000 0.00000 -0.00001 -0.00001 2.50393 R11 2.57701 -0.00001 0.00001 0.00000 0.00000 2.57701 R12 2.50539 -0.00002 0.00001 -0.00002 -0.00002 2.50538 R13 2.46826 -0.00003 0.00000 -0.00005 -0.00005 2.46821 R14 2.61986 0.00000 0.00000 0.00001 0.00001 2.61987 R15 2.20019 -0.00003 0.00000 -0.00001 -0.00001 2.20018 R16 2.04392 0.00000 0.00000 0.00001 0.00001 2.04392 R17 2.04186 0.00001 0.00000 0.00002 0.00002 2.04187 R18 2.95348 -0.00001 0.00000 -0.00003 -0.00003 2.95345 R19 2.06051 0.00002 0.00000 0.00003 0.00003 2.06054 R20 2.06002 0.00001 0.00000 0.00001 0.00001 2.06003 R21 2.97916 -0.00002 0.00000 -0.00005 -0.00004 2.97912 R22 2.89497 0.00000 -0.00001 -0.00002 -0.00003 2.89494 R23 2.91588 0.00000 0.00000 0.00000 -0.00001 2.91587 R24 2.85521 0.00000 0.00000 0.00001 0.00001 2.85522 R25 2.06441 0.00001 0.00000 0.00003 0.00003 2.06444 R26 2.06391 0.00001 0.00000 0.00001 0.00001 2.06392 R27 2.06547 0.00001 0.00000 0.00002 0.00002 2.06549 R28 2.06414 0.00001 0.00000 0.00002 0.00002 2.06416 R29 2.59497 0.00000 0.00000 0.00001 0.00001 2.59499 R30 2.04051 0.00000 0.00000 0.00001 0.00001 2.04052 R31 2.78489 0.00000 0.00000 -0.00001 -0.00001 2.78488 R32 2.70590 0.00001 0.00000 0.00002 0.00002 2.70592 R33 2.65851 0.00000 0.00000 -0.00001 -0.00001 2.65851 R34 2.65719 0.00000 0.00000 -0.00001 -0.00001 2.65718 R35 2.62252 -0.00001 0.00000 -0.00001 -0.00001 2.62252 R36 2.04926 0.00001 0.00000 0.00001 0.00001 2.04927 R37 2.65756 0.00000 0.00000 -0.00001 -0.00001 2.65755 R38 2.04895 0.00001 0.00000 0.00001 0.00001 2.04896 R39 2.65549 -0.00001 0.00000 -0.00001 -0.00001 2.65548 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04922 0.00001 0.00000 0.00001 0.00001 2.04923 R42 2.04716 0.00000 0.00000 0.00001 0.00001 2.04717 R43 2.64480 0.00000 0.00000 0.00001 0.00001 2.64481 R44 2.64442 -0.00001 0.00000 -0.00002 -0.00002 2.64440 R45 2.62502 0.00000 0.00000 0.00000 -0.00001 2.62501 R46 2.04412 0.00000 0.00000 -0.00001 -0.00001 2.04412 R47 2.62438 0.00000 0.00000 0.00000 0.00000 2.62438 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 0.00001 2.62307 R51 2.04842 0.00001 0.00000 0.00001 0.00001 2.04843 A1 1.55928 0.00000 0.00000 0.00000 0.00000 1.55928 A2 1.86088 0.00001 0.00002 -0.00002 0.00000 1.86088 A3 1.90943 0.00000 0.00000 0.00000 0.00001 1.90944 A4 2.11295 0.00001 0.00000 0.00003 0.00003 2.11297 A5 2.26066 -0.00001 0.00000 -0.00003 -0.00003 2.26063 A6 1.78747 -0.00001 0.00000 -0.00002 -0.00003 1.78744 A7 1.78649 0.00000 0.00000 -0.00002 -0.00002 1.78647 A8 1.96499 0.00001 0.00000 0.00003 0.00003 1.96502 A9 2.01082 0.00001 0.00000 0.00003 0.00003 2.01085 A10 2.12184 0.00000 0.00000 0.00001 0.00001 2.12185 A11 2.15050 0.00000 0.00000 -0.00003 -0.00004 2.15046 A12 1.93057 0.00000 0.00000 0.00001 0.00001 1.93058 A13 2.14586 0.00001 -0.00001 0.00001 0.00000 2.14586 A14 2.20671 -0.00001 0.00001 -0.00002 -0.00001 2.20670 A15 1.97759 0.00001 0.00000 0.00005 0.00005 1.97765 A16 1.89277 0.00000 -0.00002 -0.00004 -0.00006 1.89271 A17 1.85805 0.00000 0.00001 0.00002 0.00002 1.85807 A18 1.92538 0.00000 -0.00001 -0.00006 -0.00007 1.92531 A19 1.91187 0.00000 0.00001 0.00001 0.00002 1.91189 A20 1.89552 0.00000 0.00000 0.00003 0.00003 1.89555 A21 1.91646 0.00000 0.00000 0.00007 0.00007 1.91654 A22 1.92325 0.00000 0.00001 -0.00002 -0.00001 1.92324 A23 1.87020 0.00001 0.00000 0.00005 0.00004 1.87024 A24 1.90646 0.00000 -0.00001 -0.00006 -0.00007 1.90639 A25 1.91830 0.00000 -0.00001 -0.00002 -0.00003 1.91827 A26 1.92900 -0.00001 0.00000 -0.00001 -0.00001 1.92899 A27 1.95008 0.00000 0.00001 -0.00002 -0.00001 1.95007 A28 1.93444 0.00000 0.00001 0.00002 0.00003 1.93446 A29 1.88100 0.00000 -0.00001 -0.00002 -0.00003 1.88097 A30 1.91053 0.00000 0.00001 -0.00001 0.00000 1.91053 A31 1.89758 0.00000 0.00000 0.00000 0.00000 1.89758 A32 1.88864 0.00000 -0.00001 0.00002 0.00001 1.88865 A33 1.92676 -0.00001 0.00001 -0.00005 -0.00004 1.92672 A34 1.92369 0.00001 -0.00001 0.00004 0.00003 1.92372 A35 1.93216 0.00001 -0.00001 0.00002 0.00001 1.93217 A36 1.89566 0.00000 0.00000 -0.00001 -0.00001 1.89565 A37 1.89628 0.00000 0.00000 -0.00001 0.00000 1.89628 A38 1.88834 0.00000 0.00000 0.00001 0.00000 1.88835 A39 1.98017 0.00000 0.00000 -0.00002 -0.00001 1.98015 A40 2.14046 0.00000 -0.00003 -0.00007 -0.00009 2.14036 A41 2.16219 -0.00001 0.00003 0.00008 0.00011 2.16230 A42 1.93134 0.00000 0.00001 0.00000 0.00001 1.93134 A43 2.10364 0.00000 -0.00001 0.00000 -0.00001 2.10363 A44 2.24797 0.00000 0.00000 0.00001 0.00001 2.24798 A45 1.98892 0.00000 -0.00001 -0.00001 -0.00002 1.98890 A46 2.08805 -0.00001 0.00001 -0.00002 -0.00001 2.08803 A47 2.20615 0.00001 0.00000 0.00003 0.00003 2.20618 A48 2.11527 0.00000 0.00000 0.00002 0.00002 2.11529 A49 2.09635 0.00000 0.00000 0.00000 0.00000 2.09636 A50 2.07156 0.00000 0.00000 -0.00002 -0.00003 2.07153 A51 2.11041 0.00000 0.00000 0.00001 0.00001 2.11042 A52 2.09806 0.00000 0.00000 0.00002 0.00002 2.09808 A53 2.07459 0.00000 0.00000 -0.00003 -0.00003 2.07455 A54 2.09178 0.00001 0.00000 0.00002 0.00002 2.09180 A55 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A56 2.09305 0.00000 0.00000 -0.00002 -0.00002 2.09304 A57 2.09553 0.00000 0.00000 0.00001 0.00001 2.09554 A58 2.09706 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-0.00001 -0.00001 0.00073 D121 3.13867 0.00000 0.00001 -0.00008 -0.00007 3.13860 D122 -0.00086 0.00000 -0.00001 0.00001 0.00000 -0.00086 D123 -0.00348 0.00000 0.00001 -0.00007 -0.00006 -0.00354 D124 3.14017 0.00000 -0.00001 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000030 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.004044 0.000006 NO RMS Displacement 0.000698 0.000004 NO Predicted change in Energy=-2.683640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977865 7.978319 6.707588 2 9 0 -1.991902 10.824128 2.785725 3 9 0 2.387138 9.340197 -0.084521 4 8 0 1.104428 8.426992 4.468736 5 7 0 1.120954 11.245403 5.077156 6 7 0 2.163167 10.970460 5.909545 7 7 0 2.664159 12.727299 4.561466 8 7 0 -0.490282 7.369222 6.504640 9 7 0 3.757663 4.165892 12.009221 10 6 0 3.056490 11.884039 5.558790 11 6 0 1.442552 12.291978 4.285992 12 6 0 -0.095741 10.449010 5.109554 13 6 0 -0.042149 9.199447 4.172340 14 6 0 -1.346610 8.338768 4.379478 15 6 0 -1.371445 7.106543 3.451098 16 6 0 -1.471208 7.889055 5.816523 17 6 0 -2.190815 7.267941 8.070415 18 6 0 -0.870191 7.016429 7.790424 19 6 0 2.974583 4.650456 11.296802 20 6 0 0.118224 6.415018 8.703176 21 6 0 -0.125767 6.326876 10.085872 22 6 0 0.803475 5.747566 10.938417 23 6 0 2.011067 5.246012 10.420838 24 6 0 2.270019 5.334867 9.042547 25 6 0 1.331042 5.913574 8.198408 26 6 0 0.079652 9.647219 2.712376 27 6 0 1.193277 9.283882 1.946454 28 6 0 1.297380 9.708324 0.627895 29 6 0 0.329038 10.493039 0.015367 30 6 0 -0.786511 10.863130 0.765808 31 6 0 -0.887960 10.438689 2.083491 32 1 0 4.021136 11.948327 6.043741 33 1 0 0.767446 12.699532 3.547317 34 1 0 0.930079 7.983906 5.323518 35 1 0 -2.204953 8.972341 4.144352 36 1 0 -2.741538 7.062093 8.976114 37 1 0 -1.041957 6.728046 10.504968 38 1 0 0.605020 5.687978 12.002697 39 1 0 3.200406 4.948637 8.641130 40 1 0 1.529459 5.973650 7.135112 41 1 0 1.970244 8.672149 2.384835 42 1 0 0.446242 10.803687 -1.016282 43 1 0 -1.575961 11.474054 0.343243 44 1 0 -0.934980 11.090053 4.838083 45 1 0 -0.225393 10.124966 6.142293 46 1 0 -0.492039 6.482261 3.623638 47 1 0 -2.266460 6.508537 3.640854 48 1 0 -1.381977 7.413021 2.402722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944872 0.000000 3 F 8.761889 5.442091 0.000000 4 O 4.677486 4.262164 4.817825 0.000000 5 N 5.489304 3.888187 5.645878 2.883381 0.000000 6 N 6.001666 5.200409 6.215847 3.109034 1.361863 7 N 7.680565 5.334249 5.756248 4.575369 2.200780 8 N 2.569096 5.293540 7.455289 2.794080 4.433799 9 N 9.381324 12.746077 13.225368 9.058452 10.253060 10 C 7.279273 5.856582 6.226245 4.117030 2.094308 11 C 6.634144 4.025029 5.357857 3.884049 1.350809 12 C 4.118818 3.022634 5.862812 2.437131 1.454524 13 C 4.066579 2.892027 4.903275 1.413922 2.521396 14 C 2.865486 3.022162 5.905169 2.454249 3.876100 15 C 3.734341 3.827286 5.622877 2.984815 5.097674 16 C 1.752706 4.251060 7.198261 2.956316 4.304769 17 C 1.726668 6.372910 9.578876 5.017381 5.978931 18 C 2.557353 6.387786 8.833168 4.113687 5.404692 19 C 8.219927 11.628354 12.323688 8.023851 9.252743 20 C 4.001506 7.675227 9.535631 4.790733 6.122590 21 C 4.719590 8.774957 10.900995 6.121771 7.129758 22 C 6.097106 10.002599 11.701288 7.009041 8.042473 23 C 6.792876 10.268110 11.281239 6.809416 8.083312 24 C 6.322986 9.351137 9.967936 5.642658 7.209653 25 C 5.005237 8.028239 9.025740 4.503229 6.181808 26 C 5.300505 2.383659 3.638871 2.371481 3.038205 27 C 6.463072 3.636220 2.356552 2.665344 3.695144 28 C 7.631075 4.089086 1.353006 4.053530 4.710591 29 C 7.876880 3.629224 2.361101 4.970138 5.178310 30 C 6.959088 2.352563 3.621385 4.818930 4.729934 31 C 5.639449 1.363959 4.078385 3.702151 3.694395 32 H 8.073888 6.930736 6.857688 4.836075 3.136788 33 H 6.804742 3.422157 5.205649 4.383739 2.140062 34 H 4.145806 4.800545 5.762763 0.978456 3.276353 35 H 2.855810 2.306593 6.253478 3.369664 4.135044 36 H 2.457953 7.282567 10.657776 6.080367 6.900783 37 H 4.441961 8.790164 11.433254 6.627932 7.385515 38 H 6.791237 10.866306 12.752077 8.031947 8.894620 39 H 7.147628 9.786073 9.802254 5.822452 7.528299 40 H 4.951509 7.405692 8.012013 3.648164 5.673925 41 H 6.606919 4.526624 2.591873 2.269886 3.819885 42 H 8.908725 4.516661 2.603278 6.013926 6.146572 43 H 7.395295 2.561471 4.521336 5.786948 5.453033 44 H 4.165491 2.323784 6.191163 3.374536 2.075610 45 H 3.536064 3.856932 6.798117 2.729896 2.050011 46 H 4.234178 4.669421 5.496171 2.654218 5.234690 47 H 3.474365 4.408055 6.599445 3.965948 5.997952 48 H 4.625828 3.486309 4.909849 3.388032 5.301359 6 7 8 9 10 6 N 0.000000 7 N 2.270417 0.000000 8 N 4.512632 6.514247 0.000000 9 N 9.276347 11.400110 7.655506 0.000000 10 C 1.325021 1.363696 5.818745 10.083129 0.000000 11 C 2.213960 1.325788 5.735135 11.447326 2.095525 12 C 2.452461 3.620504 3.403972 10.096123 3.492518 13 C 3.319306 4.463324 2.998362 10.059422 4.327914 14 C 4.646014 5.947991 2.487897 10.083624 5.774687 15 C 5.785093 7.007989 3.188976 10.401762 6.846417 16 C 4.765752 6.487298 1.306119 8.919223 6.043705 17 C 6.110251 8.104818 2.313811 7.779543 7.426359 18 C 5.326662 7.451969 1.386374 6.880468 6.640229 19 C 8.344063 10.521241 6.508593 1.164284 9.233429 20 C 5.721733 7.967461 2.472720 5.406849 6.959221 21 C 6.651601 8.903267 3.747609 4.842535 7.842403 22 C 7.376783 9.635575 4.895094 3.517889 8.465976 23 C 7.290008 9.525147 5.108950 2.596193 8.294325 24 C 6.448801 8.653524 4.266008 3.518628 7.459675 25 C 5.612791 7.837818 2.881836 4.844087 6.752125 26 C 4.039046 4.425574 4.460422 11.401932 4.686897 27 C 4.414898 4.567155 5.222772 11.577097 4.825075 28 C 5.498946 5.143469 6.572920 12.895974 5.669385 29 C 6.191389 5.577788 7.248461 13.987165 6.332726 30 C 5.930442 5.457954 6.725276 13.853405 6.227646 31 C 4.922483 4.898535 5.396882 12.627348 5.452102 32 H 2.103872 2.155301 6.444651 9.809315 1.081597 33 H 3.243123 2.150997 6.224134 12.384193 3.154485 34 H 3.283815 5.107596 1.946872 8.201895 4.448372 35 H 5.117505 6.162949 3.328821 10.977746 6.177491 36 H 6.981069 8.989174 3.357182 7.734813 8.279275 37 H 7.027717 9.222340 4.088774 5.644800 8.236880 38 H 8.213339 10.448158 5.852768 3.500849 9.269563 39 H 6.693264 8.799932 4.903570 3.502465 7.590871 40 H 5.183793 7.315939 2.534653 5.655955 6.304705 41 H 4.212249 4.654404 4.972384 10.776364 4.644368 42 H 7.137418 6.303230 8.320872 14.989649 7.156265 43 H 6.724464 6.110863 7.482725 14.763192 6.987820 44 H 3.280373 3.963697 4.101189 11.017719 4.132997 45 H 2.544455 4.197697 2.792058 9.262621 3.769027 46 H 5.693806 7.059858 3.014445 9.682125 6.746560 47 H 6.684109 7.989463 3.478054 10.573912 7.804376 48 H 6.125457 7.019468 4.197948 11.368578 7.046329 11 12 13 14 15 11 C 0.000000 12 C 2.537939 0.000000 13 C 3.432347 1.562898 0.000000 14 C 4.839012 2.559454 1.576481 0.000000 15 C 5.958553 3.943346 2.582143 1.543011 0.000000 16 C 5.497113 2.990833 2.542179 1.510915 2.493494 17 C 7.263894 4.824441 4.852058 3.934764 4.694200 18 C 6.742495 4.423737 4.306014 3.689188 4.369111 19 C 10.482912 9.018434 8.975074 8.951297 9.299215 20 C 7.470209 5.406755 5.320455 4.953879 5.502876 21 C 8.466444 6.461937 6.574840 6.172609 6.795574 22 C 9.353742 7.542400 7.642667 7.372711 7.914357 23 C 9.359764 7.727844 7.673922 7.572131 7.967449 24 C 8.468229 6.871660 6.633251 6.621755 6.903868 25 C 7.483546 5.669824 5.375113 5.256958 5.591383 26 C 3.365786 2.533791 1.531937 2.554506 3.017685 27 C 3.818929 3.608918 2.547150 3.641960 3.685451 28 C 4.480850 4.751281 3.823138 4.789650 4.675721 29 C 4.765955 5.112056 4.369391 5.147246 5.115099 30 C 4.404772 4.417780 3.863466 4.443504 4.654554 31 C 3.703643 3.128062 2.571848 3.145089 3.634185 32 H 3.139565 4.479881 5.250597 6.679175 7.697051 33 H 1.080513 2.872373 3.646463 4.917112 5.988792 34 H 4.460782 2.678587 1.935971 2.490071 3.093984 35 H 4.933999 2.749716 2.174875 1.092453 2.157902 36 H 8.176525 5.781154 5.910265 4.970391 5.692534 37 H 8.706652 6.622038 6.870925 6.341045 7.071697 38 H 10.191262 8.406778 8.606029 8.303554 8.890927 39 H 8.716762 7.320568 6.968044 7.094365 7.245331 40 H 6.931544 5.174264 4.653357 4.632394 4.823966 41 H 4.122623 3.853521 2.742799 3.884748 3.841214 42 H 5.596584 6.159985 5.452881 6.197126 6.077034 43 H 5.032464 5.095046 4.710457 5.116036 5.364302 44 H 2.720678 1.090392 2.194255 2.819455 4.240587 45 H 3.305123 1.090121 2.184234 2.748662 4.203194 46 H 6.159072 4.254420 2.808304 2.179037 1.092178 47 H 6.900808 4.732486 3.531434 2.177483 1.093010 48 H 5.943811 4.265978 2.849210 2.183076 1.092305 16 17 18 19 20 16 C 0.000000 17 C 2.446149 0.000000 18 C 2.240308 1.373208 0.000000 19 C 7.764473 6.628886 5.716188 0.000000 20 C 3.609965 2.541559 1.473695 4.242565 0.000000 21 C 4.741092 3.035143 2.509728 3.726782 1.406822 22 C 5.999496 4.416191 3.784314 2.458821 2.431329 23 C 6.349144 5.221925 4.284286 1.431909 2.810657 24 C 5.561284 4.957908 3.775762 2.458962 2.431485 25 C 4.174746 3.775469 2.495630 3.727833 1.406117 26 C 3.889992 6.286857 5.797399 10.346045 6.807224 27 C 4.901270 7.281414 6.599335 10.586345 7.418855 28 C 6.156028 8.574036 7.952767 11.925629 8.800366 29 C 6.608709 9.035193 8.600958 12.977113 9.599621 30 C 5.901157 8.261642 8.009328 12.792380 9.143635 31 C 4.558107 6.898864 6.654416 11.545907 7.811694 32 H 6.833385 8.037521 7.162374 9.052560 7.274807 33 H 5.770750 7.662369 7.278974 11.389188 8.154722 34 H 2.453208 4.218771 3.203531 7.139468 3.813477 35 H 2.123217 4.280088 4.347531 9.831777 5.720134 36 H 3.504372 1.079797 2.215826 6.623868 2.944731 37 H 4.849094 2.745616 2.735217 4.590858 2.165747 38 H 6.886523 5.076988 4.656637 2.681337 3.413560 39 H 6.200681 5.896622 4.644269 2.681884 3.413791 40 H 3.796242 4.048508 2.697247 4.599879 2.155276 41 H 4.922734 7.184152 6.326917 9.828829 6.960320 42 H 7.671957 10.100675 9.676487 13.995242 10.669390 43 H 6.543699 8.819219 8.707987 13.683911 9.917288 44 H 3.389878 5.160778 5.031394 9.923112 6.156633 45 H 2.580209 3.967761 3.577024 8.171847 4.521052 46 H 2.783269 4.824620 4.217872 8.616869 5.116508 47 H 2.696626 4.494823 4.407545 9.462269 5.596657 48 H 3.447985 5.726954 5.426467 10.281830 6.553040 21 22 23 24 25 21 C 0.000000 22 C 1.387776 0.000000 23 C 2.417960 1.406315 0.000000 24 C 2.795066 2.432158 1.405218 0.000000 25 C 2.419841 2.795270 2.418113 1.388938 0.000000 26 C 8.089210 9.132303 9.084128 7.966502 6.752972 27 C 8.759788 9.670205 9.422758 8.191985 7.103863 28 C 10.144598 11.056148 10.785329 9.533075 8.468408 29 C 10.907742 11.918792 11.774309 10.576584 9.430677 30 C 10.386422 11.496913 11.515123 10.411939 9.177454 31 C 9.029177 10.162543 10.241075 9.189683 7.924193 32 H 8.070709 8.529983 8.253508 7.469745 6.949635 33 H 9.173945 10.146895 10.215030 9.310938 8.246181 34 H 5.151754 6.045190 5.886193 4.758573 3.565394 35 H 6.828116 8.099946 8.429391 7.566301 6.188270 36 H 2.935024 4.259781 5.288916 5.301266 4.302306 37 H 1.084428 2.134207 3.394769 3.879279 3.408036 38 H 2.148594 1.084264 2.162077 3.414585 3.879512 39 H 3.879465 3.414834 2.161093 1.084403 2.149797 40 H 3.401694 3.878568 3.399618 2.143544 1.083317 41 H 8.318626 9.114730 8.735985 7.453351 6.466525 42 H 11.984442 12.984868 12.811876 11.593714 10.469316 43 H 11.113745 12.276485 12.377933 11.320737 10.053518 44 H 7.133160 8.293278 8.602277 7.814838 6.574388 45 H 5.476060 6.574420 6.863811 6.130547 4.938211 46 H 6.474471 7.464859 7.348183 6.189511 4.957373 47 H 6.793661 7.953490 8.115380 7.150904 5.836720 48 H 7.860570 8.967052 8.972116 7.857676 6.572578 26 27 28 29 30 26 C 0.000000 27 C 1.399574 0.000000 28 C 2.414882 1.389096 0.000000 29 C 2.837509 2.436815 1.388760 0.000000 30 C 2.453121 2.794192 2.386461 1.394481 0.000000 31 C 1.399355 2.384094 2.725419 2.400245 1.388067 32 H 5.650521 5.646575 6.462805 7.217392 7.221336 33 H 3.238333 3.796151 4.213215 4.187539 3.677491 34 H 3.210593 3.628191 5.015717 5.901989 5.657679 35 H 2.779467 4.059037 5.017318 5.077612 4.123302 36 H 7.340056 8.356748 9.644075 10.074464 9.256303 37 H 8.396670 9.207427 10.578806 11.228825 10.583733 38 H 10.112451 10.696008 12.084232 12.917463 12.449346 39 H 8.183270 8.224451 9.512522 10.648424 10.625320 40 H 5.929388 6.163832 7.506366 8.518019 8.356959 41 H 2.152297 1.081699 2.147846 3.409337 3.875738 42 H 3.921058 3.412576 2.151179 1.083762 2.167732 43 H 3.419236 3.877605 3.384512 2.167698 1.083985 44 H 2.762224 4.019111 4.961683 5.021231 4.081294 45 H 3.476439 4.508338 5.735941 6.162961 5.455852 46 H 3.342781 3.674549 4.752260 5.457117 5.238885 47 H 4.027112 4.747979 5.658402 5.979717 5.423893 48 H 2.687728 3.215623 3.949352 4.256001 3.864883 31 32 33 34 35 31 C 0.000000 32 H 6.485507 0.000000 33 H 3.161418 4.169285 0.000000 34 H 4.452977 5.078384 5.041673 0.000000 35 H 2.851630 7.157398 4.804535 3.492258 0.000000 36 H 7.895911 8.843521 8.577035 5.260416 5.223304 37 H 9.204013 8.531634 9.345666 5.684499 6.844476 38 H 11.099048 9.293598 10.985523 7.070245 8.968644 39 H 9.479348 7.511038 9.588670 5.037240 8.101180 40 H 7.162357 6.564777 7.660967 2.771688 5.646470 41 H 3.373544 5.322320 4.360952 3.192410 4.540737 42 H 3.394395 7.995873 4.952155 6.955454 6.083980 43 H 2.138643 8.003006 4.154449 6.577577 4.593760 44 H 2.830947 5.172362 2.674837 3.655441 2.564916 45 H 4.124474 4.622485 3.787877 2.567031 3.039567 46 H 4.264050 7.490228 6.344019 2.677116 3.066874 47 H 4.446541 8.654423 6.895052 3.902042 2.515477 48 H 3.082308 7.938491 5.820422 3.768629 2.478314 36 37 38 39 40 36 H 0.000000 37 H 2.310315 0.000000 38 H 4.716762 2.457126 0.000000 39 H 6.315506 4.963651 4.310775 0.000000 40 H 4.776548 4.305487 4.962819 2.472005 0.000000 41 H 8.260638 8.876342 10.162302 7.383703 5.480996 42 H 11.135954 12.311165 13.988906 11.624657 9.536658 43 H 9.764755 11.228108 13.197660 11.586617 9.275105 44 H 6.050737 7.152071 9.104158 8.323556 6.125959 45 H 4.872651 5.589166 7.397350 6.691388 4.615042 46 H 5.834849 6.907642 8.487818 6.415714 4.083576 47 H 5.384898 6.975933 8.879140 7.571174 5.186997 48 H 6.721684 8.138254 9.954066 8.123371 5.739666 41 42 43 44 45 41 H 0.000000 42 H 4.293441 0.000000 43 H 4.959269 2.527253 0.000000 44 H 4.506109 6.021908 4.556523 0.000000 45 H 4.588027 7.221977 6.105166 1.770838 0.000000 46 H 3.520380 6.409676 6.070739 4.785689 4.436668 47 H 4.920209 6.891732 6.000615 4.918992 4.847856 48 H 3.580937 5.150591 4.557529 4.432984 4.762008 46 47 48 46 H 0.000000 47 H 1.774699 0.000000 48 H 1.774525 1.770133 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): 0.2269050 0.0712337 0.0648103 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 3103.0708838325 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000771 -0.000189 0.000300 Rot= 1.000000 0.000009 -0.000010 0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41136627. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 3030 2556. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 3663 731. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353232 A.U. after 7 cycles NFock= 7 Conv=0.33D-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 -0.000006744 0.000001067 -0.000001523 2 9 -0.000003824 0.000001897 0.000003428 3 9 -0.000007148 0.000000721 0.000000899 4 8 -0.000001023 0.000005744 -0.000009526 5 7 -0.000002944 -0.000014719 0.000007404 6 7 0.000002860 -0.000002948 -0.000003720 7 7 -0.000000654 -0.000017618 0.000003471 8 7 -0.000007003 0.000005827 -0.000013649 9 7 -0.000009111 0.000003021 -0.000008234 10 6 0.000004943 0.000015774 -0.000005576 11 6 -0.000002789 0.000002541 0.000002330 12 6 0.000010352 0.000009131 -0.000006555 13 6 -0.000004115 -0.000002910 0.000008702 14 6 0.000016307 0.000014637 0.000003386 15 6 -0.000011246 -0.000002084 0.000000702 16 6 0.000000382 -0.000004611 0.000007321 17 6 0.000003424 0.000007015 0.000003037 18 6 -0.000001735 -0.000005395 0.000004494 19 6 0.000010673 -0.000011497 0.000004513 20 6 0.000000494 0.000001420 -0.000002615 21 6 0.000005204 -0.000007318 0.000004928 22 6 -0.000008398 0.000005568 -0.000010907 23 6 0.000004242 -0.000002505 -0.000001397 24 6 -0.000011119 0.000003375 -0.000000486 25 6 0.000006540 -0.000001943 -0.000001360 26 6 0.000008399 -0.000001521 -0.000004076 27 6 -0.000000202 -0.000004752 0.000001877 28 6 -0.000001665 0.000001904 -0.000004259 29 6 0.000003468 -0.000000904 -0.000002020 30 6 -0.000000898 -0.000000108 0.000006179 31 6 0.000001088 0.000006884 -0.000009864 32 1 0.000003364 -0.000003419 -0.000000081 33 1 0.000005911 0.000003195 -0.000002983 34 1 -0.000000726 -0.000007780 0.000012808 35 1 -0.000004113 0.000001817 0.000001238 36 1 0.000001368 0.000002668 0.000002224 37 1 -0.000000107 -0.000000184 0.000002324 38 1 0.000000715 -0.000001291 0.000002834 39 1 0.000002511 -0.000003653 -0.000003012 40 1 0.000000767 -0.000001476 0.000000128 41 1 -0.000002194 0.000002531 0.000001177 42 1 -0.000000914 0.000000598 0.000001183 43 1 -0.000002557 0.000002919 0.000001904 44 1 -0.000001296 0.000001603 0.000002691 45 1 -0.000000309 -0.000003424 0.000001611 46 1 0.000001090 0.000000844 0.000001598 47 1 -0.000000896 0.000000289 0.000000350 48 1 -0.000000374 -0.000000930 -0.000002902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017618 RMS 0.000005534 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 0.000017049 RMS 0.000003278 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -3.23D-08 DEPred=-2.68D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.69D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00156 0.00230 0.00324 0.00387 0.00742 Eigenvalues --- 0.00906 0.01017 0.01229 0.01515 0.01570 Eigenvalues --- 0.01738 0.01811 0.01966 0.02009 0.02026 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02134 0.02160 0.02162 0.02165 0.02167 Eigenvalues --- 0.02188 0.02196 0.02214 0.02227 0.02231 Eigenvalues --- 0.02286 0.02425 0.02443 0.02581 0.03050 Eigenvalues --- 0.04377 0.04455 0.04788 0.05094 0.05402 Eigenvalues --- 0.05512 0.05595 0.05972 0.06581 0.06618 Eigenvalues --- 0.07266 0.08275 0.08360 0.09717 0.12785 Eigenvalues --- 0.15699 0.15921 0.15970 0.15993 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16009 0.16034 0.16283 0.17215 0.18009 Eigenvalues --- 0.18521 0.19080 0.20739 0.22027 0.22089 Eigenvalues --- 0.22287 0.22894 0.23085 0.23506 0.23751 Eigenvalues --- 0.23990 0.24165 0.24703 0.24844 0.24964 Eigenvalues --- 0.25001 0.25078 0.25270 0.25769 0.25864 Eigenvalues --- 0.26671 0.28306 0.28655 0.29007 0.29962 Eigenvalues --- 0.31285 0.32076 0.32891 0.34383 0.34456 Eigenvalues --- 0.34488 0.34812 0.34912 0.35087 0.35292 Eigenvalues --- 0.35371 0.35388 0.35421 0.35456 0.35482 Eigenvalues --- 0.35634 0.35818 0.35920 0.35955 0.36181 Eigenvalues --- 0.37371 0.38152 0.40599 0.41185 0.41867 Eigenvalues --- 0.42406 0.42601 0.44783 0.45126 0.45776 Eigenvalues --- 0.46061 0.46209 0.46371 0.46571 0.47181 Eigenvalues --- 0.47420 0.48194 0.49320 0.49591 0.50741 Eigenvalues --- 0.51434 0.52365 0.52865 0.54305 0.58595 Eigenvalues --- 0.62236 0.63262 1.25603 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.46566176D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35400 -0.27468 -0.11683 0.02638 0.01114 Iteration 1 RMS(Cart)= 0.00074027 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31213 0.00000 0.00002 0.00001 0.00004 3.31217 R2 3.26293 0.00001 -0.00001 0.00001 0.00000 3.26293 R3 2.57751 0.00000 0.00000 0.00001 0.00001 2.57752 R4 2.55681 -0.00001 0.00000 0.00000 0.00000 2.55681 R5 2.67193 0.00000 0.00000 0.00001 0.00001 2.67193 R6 1.84901 0.00001 0.00000 0.00002 0.00002 1.84904 R7 2.57355 0.00000 0.00000 0.00000 0.00001 2.57356 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.74865 -0.00001 0.00000 -0.00002 -0.00002 2.74863 R10 2.50393 0.00001 0.00000 0.00001 0.00000 2.50393 R11 2.57701 -0.00001 0.00000 -0.00001 -0.00001 2.57700 R12 2.50538 0.00000 -0.00001 -0.00001 -0.00002 2.50536 R13 2.46821 -0.00001 -0.00002 -0.00002 -0.00004 2.46816 R14 2.61987 0.00000 0.00001 0.00000 0.00001 2.61987 R15 2.20018 -0.00001 0.00000 -0.00001 -0.00001 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04187 0.00000 0.00001 0.00000 0.00001 2.04188 R18 2.95345 0.00000 -0.00001 -0.00001 -0.00002 2.95343 R19 2.06054 0.00000 0.00001 0.00000 0.00001 2.06055 R20 2.06003 0.00000 0.00001 0.00001 0.00001 2.06004 R21 2.97912 -0.00001 -0.00002 0.00001 -0.00001 2.97910 R22 2.89494 0.00001 -0.00001 0.00002 0.00001 2.89495 R23 2.91587 0.00001 0.00000 0.00002 0.00002 2.91589 R24 2.85522 0.00000 0.00000 -0.00001 -0.00001 2.85521 R25 2.06444 0.00000 0.00001 0.00000 0.00001 2.06445 R26 2.06392 0.00000 0.00000 0.00001 0.00001 2.06393 R27 2.06549 0.00000 0.00001 0.00000 0.00001 2.06550 R28 2.06416 0.00000 0.00001 0.00000 0.00001 2.06417 R29 2.59499 0.00000 0.00000 0.00001 0.00001 2.59500 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78488 0.00000 0.00000 0.00001 0.00000 2.78488 R32 2.70592 0.00000 0.00001 0.00000 0.00001 2.70592 R33 2.65851 0.00000 0.00000 0.00001 0.00001 2.65851 R34 2.65718 0.00000 -0.00001 0.00001 0.00000 2.65718 R35 2.62252 -0.00001 0.00000 -0.00002 -0.00002 2.62250 R36 2.04927 0.00000 0.00001 0.00000 0.00000 2.04928 R37 2.65755 0.00000 -0.00001 0.00001 0.00000 2.65755 R38 2.04896 0.00000 0.00000 0.00001 0.00001 2.04897 R39 2.65548 0.00000 -0.00001 -0.00001 -0.00001 2.65547 R40 2.62471 -0.00001 0.00000 -0.00001 -0.00001 2.62471 R41 2.04923 0.00000 0.00000 0.00001 0.00001 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64481 0.00000 0.00000 0.00000 0.00000 2.64481 R44 2.64440 0.00001 -0.00001 0.00001 0.00001 2.64441 R45 2.62501 0.00000 0.00000 0.00000 0.00000 2.62501 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62438 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62307 -0.00001 0.00000 -0.00001 -0.00001 2.62306 R51 2.04843 0.00000 0.00001 0.00000 0.00001 2.04844 A1 1.55928 0.00000 0.00000 -0.00002 -0.00002 1.55926 A2 1.86088 0.00000 -0.00002 0.00005 0.00004 1.86092 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11297 0.00001 0.00001 0.00005 0.00006 2.11304 A5 2.26063 -0.00001 -0.00001 -0.00005 -0.00006 2.26057 A6 1.78744 0.00000 -0.00001 0.00000 -0.00001 1.78743 A7 1.78647 0.00001 -0.00001 0.00001 0.00000 1.78648 A8 1.96502 0.00000 0.00001 0.00001 0.00002 1.96504 A9 2.01085 0.00000 0.00001 -0.00001 0.00000 2.01085 A10 2.12185 0.00000 0.00001 0.00000 0.00000 2.12186 A11 2.15046 0.00000 -0.00002 0.00001 -0.00001 2.15045 A12 1.93058 0.00000 0.00000 0.00000 0.00000 1.93058 A13 2.14586 0.00001 0.00000 0.00003 0.00003 2.14588 A14 2.20670 -0.00001 0.00000 -0.00002 -0.00002 2.20667 A15 1.97765 0.00000 0.00002 0.00001 0.00003 1.97768 A16 1.89271 0.00000 -0.00002 -0.00003 -0.00005 1.89265 A17 1.85807 0.00000 0.00000 0.00006 0.00006 1.85813 A18 1.92531 0.00000 -0.00002 -0.00002 -0.00005 1.92526 A19 1.91189 0.00000 0.00001 0.00000 0.00001 1.91190 A20 1.89555 0.00000 0.00001 -0.00001 0.00000 1.89556 A21 1.91654 0.00000 0.00003 0.00000 0.00003 1.91657 A22 1.92324 0.00000 -0.00002 0.00001 -0.00001 1.92323 A23 1.87024 0.00000 0.00000 -0.00002 -0.00002 1.87022 A24 1.90639 0.00000 -0.00002 0.00000 -0.00002 1.90637 A25 1.91827 0.00000 0.00000 -0.00001 0.00000 1.91827 A26 1.92899 0.00000 0.00001 0.00001 0.00002 1.92901 A27 1.95007 0.00000 0.00000 0.00001 0.00001 1.95009 A28 1.93446 0.00000 0.00001 -0.00001 -0.00001 1.93446 A29 1.88097 0.00000 -0.00001 0.00004 0.00003 1.88100 A30 1.91053 0.00000 0.00000 -0.00004 -0.00004 1.91048 A31 1.89758 0.00000 0.00000 0.00001 0.00002 1.89760 A32 1.88865 0.00000 0.00001 -0.00002 -0.00001 1.88865 A33 1.92672 0.00000 -0.00002 -0.00002 -0.00004 1.92668 A34 1.92372 0.00000 0.00001 0.00002 0.00003 1.92375 A35 1.93217 0.00001 0.00000 0.00003 0.00003 1.93220 A36 1.89565 0.00000 0.00000 -0.00001 -0.00001 1.89564 A37 1.89628 0.00000 0.00000 -0.00001 -0.00001 1.89626 A38 1.88835 0.00000 0.00000 0.00000 0.00000 1.88835 A39 1.98015 0.00000 -0.00001 0.00001 0.00001 1.98016 A40 2.14036 0.00001 -0.00004 0.00002 -0.00002 2.14034 A41 2.16230 -0.00002 0.00005 -0.00004 0.00001 2.16232 A42 1.93134 0.00000 0.00000 0.00002 0.00002 1.93137 A43 2.10363 0.00000 -0.00001 -0.00002 -0.00002 2.10361 A44 2.24798 0.00000 0.00000 0.00000 0.00000 2.24798 A45 1.98890 0.00000 -0.00001 -0.00002 -0.00003 1.98888 A46 2.08803 0.00000 -0.00001 -0.00001 -0.00001 2.08802 A47 2.20618 0.00001 0.00001 0.00003 0.00004 2.20622 A48 2.11529 0.00000 0.00001 0.00001 0.00002 2.11531 A49 2.09636 0.00000 0.00000 0.00001 0.00001 2.09637 A50 2.07153 0.00000 -0.00001 -0.00002 -0.00003 2.07151 A51 2.11042 0.00000 0.00000 0.00001 0.00001 2.11043 A52 2.09808 0.00000 0.00001 0.00002 0.00003 2.09811 A53 2.07455 0.00000 -0.00001 -0.00003 -0.00004 2.07452 A54 2.09180 0.00000 0.00001 0.00001 0.00002 2.09182 A55 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A56 2.09304 0.00000 -0.00001 -0.00001 -0.00001 2.09302 A57 2.09554 0.00000 0.00000 0.00000 0.00001 2.09555 A58 2.09708 0.00000 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-0.00861 0.00000 -0.00003 -0.00006 -0.00008 -0.00870 D49 -3.13806 0.00000 -0.00003 -0.00006 -0.00009 -3.13816 D50 2.07316 0.00000 0.00001 -0.00006 -0.00006 2.07311 D51 -1.05629 0.00000 0.00000 -0.00007 -0.00007 -1.05635 D52 -2.10453 0.00000 -0.00001 -0.00006 -0.00007 -2.10461 D53 1.04920 0.00000 -0.00002 -0.00007 -0.00008 1.04912 D54 1.01088 0.00000 -0.00002 -0.00005 -0.00007 1.01081 D55 3.10506 0.00000 -0.00002 -0.00006 -0.00009 3.10498 D56 -1.08955 0.00000 -0.00001 -0.00003 -0.00004 -1.08959 D57 -1.13869 0.00000 -0.00002 -0.00002 -0.00004 -1.13873 D58 0.95549 0.00000 -0.00003 -0.00003 -0.00006 0.95544 D59 3.04407 0.00000 -0.00001 0.00000 -0.00001 3.04406 D60 3.08464 0.00000 -0.00003 0.00002 -0.00001 3.08463 D61 -1.10436 0.00000 -0.00004 0.00000 -0.00003 -1.10439 D62 0.98422 0.00000 -0.00002 0.00004 0.00001 0.98423 D63 2.35967 0.00000 0.00008 -0.00001 0.00007 2.35974 D64 -0.81294 0.00000 0.00007 0.00001 0.00008 -0.81286 D65 -1.76473 0.00000 0.00008 -0.00003 0.00005 -1.76468 D66 1.34585 0.00000 0.00006 -0.00001 0.00006 1.34590 D67 0.30069 0.00000 0.00008 -0.00004 0.00004 0.30073 D68 -2.87192 0.00000 0.00007 -0.00002 0.00005 -2.87187 D69 -0.01183 0.00000 0.00002 0.00007 0.00009 -0.01174 D70 -3.14010 0.00000 0.00001 0.00003 0.00004 -3.14005 D71 3.10632 0.00000 0.00006 0.00010 0.00017 3.10649 D72 -0.02195 0.00000 0.00006 0.00006 0.00012 -0.02182 D73 2.88353 0.00000 0.00041 0.00074 0.00115 2.88468 D74 -0.25995 0.00000 0.00041 0.00073 0.00114 -0.25881 D75 -0.27207 0.00000 0.00042 0.00078 0.00120 -0.27087 D76 2.86764 0.00000 0.00041 0.00077 0.00119 2.86882 D77 3.13051 0.00000 0.00002 0.00002 0.00004 3.13055 D78 -0.02856 0.00000 0.00003 0.00005 0.00009 -0.02847 D79 -0.00923 0.00000 0.00002 0.00003 0.00005 -0.00917 D80 3.11489 0.00000 0.00004 0.00006 0.00010 3.11500 D81 -3.13353 0.00000 -0.00001 -0.00001 -0.00002 -3.13356 D82 -0.00061 0.00000 0.00000 0.00000 0.00000 -0.00062 D83 0.00622 0.00000 -0.00002 -0.00002 -0.00004 0.00618 D84 3.13914 0.00000 -0.00001 -0.00001 -0.00002 3.13912 D85 0.00599 0.00000 -0.00001 -0.00002 -0.00004 0.00596 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.11836 0.00000 -0.00003 -0.00005 -0.00009 -3.11844 D88 0.01432 0.00000 -0.00002 -0.00003 -0.00005 0.01427 D89 3.13880 0.00000 0.00001 0.00002 0.00003 3.13883 D90 0.00036 0.00000 0.00000 0.00000 0.00000 0.00037 D91 0.00610 0.00000 -0.00001 0.00000 -0.00001 0.00609 D92 -3.13234 0.00000 -0.00002 -0.00002 -0.00004 -3.13238 D93 3.14143 0.00000 0.00000 -0.00001 -0.00001 3.14142 D94 0.00337 0.00000 -0.00001 -0.00002 -0.00002 0.00335 D95 -0.00332 0.00000 0.00000 0.00001 0.00001 -0.00331 D96 -3.14139 0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00003 D98 -3.13293 0.00000 -0.00001 -0.00001 -0.00001 -3.13294 D99 3.13802 0.00000 0.00001 0.00001 0.00002 3.13803 D100 0.00513 0.00000 0.00000 0.00000 0.00000 0.00512 D101 -3.13008 0.00000 0.00000 -0.00003 -0.00003 -3.13012 D102 0.01206 0.00000 -0.00001 -0.00005 -0.00006 0.01200 D103 0.00005 0.00000 0.00000 -0.00003 -0.00002 0.00002 D104 -3.14099 0.00000 -0.00001 -0.00005 -0.00005 -3.14104 D105 -0.00873 0.00000 0.00003 -0.00003 0.00000 -0.00874 D106 3.13070 0.00000 0.00000 0.00004 0.00003 3.13073 D107 -3.13861 0.00000 0.00002 -0.00004 -0.00001 -3.13863 D108 0.00082 0.00000 -0.00001 0.00003 0.00002 0.00084 D109 3.14086 0.00000 0.00000 0.00002 0.00002 3.14088 D110 -0.00087 0.00000 0.00001 0.00000 0.00001 -0.00086 D111 -0.00129 0.00000 0.00001 0.00004 0.00005 -0.00124 D112 3.14017 0.00000 0.00002 0.00002 0.00004 3.14020 D113 -3.14090 0.00000 0.00000 0.00000 -0.00001 -3.14091 D114 0.00055 0.00000 0.00001 -0.00001 -0.00001 0.00054 D115 0.00083 0.00000 -0.00002 0.00002 0.00000 0.00083 D116 -3.14091 0.00000 0.00000 0.00001 0.00000 -3.14090 D117 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D118 -3.14100 0.00000 0.00001 0.00000 0.00001 -3.14099 D119 -3.14142 0.00000 0.00000 -0.00001 -0.00001 -3.14143 D120 0.00073 0.00000 0.00000 0.00001 0.00001 0.00074 D121 3.13860 0.00000 -0.00003 0.00006 0.00003 3.13863 D122 -0.00086 0.00000 0.00000 -0.00001 -0.00001 -0.00087 D123 -0.00354 0.00000 -0.00002 0.00004 0.00001 -0.00352 D124 3.14018 0.00000 0.00000 -0.00003 -0.00002 3.14016 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.004263 0.000006 NO RMS Displacement 0.000740 0.000004 NO Predicted change in Energy=-1.377193D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977901 7.978657 6.707757 2 9 0 -1.991701 10.824205 2.785805 3 9 0 2.387148 9.339847 -0.084496 4 8 0 1.104408 8.426702 4.468743 5 7 0 1.121154 11.245420 5.076872 6 7 0 2.163865 10.970366 5.908606 7 7 0 2.663851 12.727706 4.560809 8 7 0 -0.490370 7.369330 6.504786 9 7 0 3.757529 4.165633 12.009204 10 6 0 3.056820 11.884251 5.557708 11 6 0 1.442151 12.292320 4.285892 12 6 0 -0.095443 10.448912 5.109632 13 6 0 -0.042060 9.199353 4.172417 14 6 0 -1.346639 8.338885 4.379622 15 6 0 -1.371686 7.106598 3.451314 16 6 0 -1.471241 7.889219 5.816676 17 6 0 -2.190872 7.268264 8.070590 18 6 0 -0.870283 7.016558 7.790579 19 6 0 2.974481 4.650233 11.296785 20 6 0 0.118110 6.415037 8.703284 21 6 0 -0.126406 6.325642 10.085809 22 6 0 0.802840 5.746278 10.938296 23 6 0 2.010972 5.245876 10.420864 24 6 0 2.270430 5.335954 9.042753 25 6 0 1.331455 5.914719 8.198657 26 6 0 0.079766 9.647120 2.712450 27 6 0 1.193349 9.283681 1.946518 28 6 0 1.297448 9.708089 0.627947 29 6 0 0.329165 10.492870 0.015415 30 6 0 -0.786333 10.863075 0.765878 31 6 0 -0.887788 10.438673 2.083570 32 1 0 4.021724 11.948542 6.042149 33 1 0 0.766615 12.699999 3.547671 34 1 0 0.930151 7.983789 5.323646 35 1 0 -2.204918 8.972566 4.144519 36 1 0 -2.741581 7.062610 8.976343 37 1 0 -1.043051 6.725829 10.504855 38 1 0 0.603957 5.685722 12.002448 39 1 0 3.201234 4.950614 8.641429 40 1 0 1.530308 5.975730 7.135498 41 1 0 1.970290 8.671923 2.384906 42 1 0 0.446371 10.803478 -1.016245 43 1 0 -1.575756 11.474051 0.343323 44 1 0 -0.934785 11.089904 4.838336 45 1 0 -0.224841 10.124876 6.142413 46 1 0 -0.492322 6.482249 3.623860 47 1 0 -2.266742 6.508674 3.641162 48 1 0 -1.382233 7.412983 2.402905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944841 0.000000 3 F 8.761923 5.442083 0.000000 4 O 4.677518 4.262182 4.817805 0.000000 5 N 5.489424 3.887966 5.645677 2.883621 0.000000 6 N 6.002227 5.200191 6.214960 3.109000 1.361867 7 N 7.680640 5.333678 5.756128 4.575912 2.200775 8 N 2.569102 5.293485 7.455313 2.794070 4.433962 9 N 9.381392 12.746032 13.225280 9.058384 10.253345 10 C 7.279707 5.856168 6.225506 4.117329 2.094304 11 C 6.634002 4.024545 5.358209 3.884650 1.350811 12 C 4.118826 3.022717 5.862786 2.437153 1.454512 13 C 4.066597 2.892048 4.903274 1.413926 2.521407 14 C 2.865483 3.022114 5.905205 2.454239 3.876094 15 C 3.734279 3.827261 5.623005 2.984775 5.097699 16 C 1.752727 4.251024 7.198285 2.956312 4.304869 17 C 1.726669 6.372860 9.578891 5.017385 5.979099 18 C 2.557379 6.387763 8.833195 4.113697 5.404933 19 C 8.220001 11.628314 12.323595 8.023780 9.253033 20 C 4.001539 7.675196 9.535624 4.790712 6.122871 21 C 4.719610 8.775333 10.901307 6.122156 7.130923 22 C 6.097129 10.002896 11.701527 7.009332 8.043518 23 C 6.792945 10.268071 11.281166 6.809351 8.083598 24 C 6.323058 9.350726 9.967520 5.642154 7.209080 25 C 5.005314 8.027789 9.025332 4.502652 6.181111 26 C 5.300526 2.383671 3.638865 2.371471 3.038016 27 C 6.463112 3.636229 2.356550 2.665323 3.694963 28 C 7.631096 4.089079 1.353006 4.053508 4.710350 29 C 7.876890 3.629223 2.361089 4.970129 5.178023 30 C 6.959079 2.352558 3.621373 4.818924 4.729626 31 C 5.639447 1.363962 4.078374 3.702151 3.694123 32 H 8.074514 6.930310 6.856596 4.836289 3.136790 33 H 6.804308 3.421600 5.206668 4.384466 2.140083 34 H 4.145920 4.800607 5.762789 0.978467 3.276525 35 H 2.855792 2.306541 6.253522 3.369678 4.134961 36 H 2.457940 7.282492 10.657790 6.080366 6.900905 37 H 4.441979 8.790925 11.433885 6.628666 7.387387 38 H 6.791244 10.866828 12.752514 8.032442 8.896141 39 H 7.147715 9.785396 9.801523 5.821612 7.527109 40 H 4.951628 7.404869 8.011228 3.646949 5.672299 41 H 6.606985 4.526633 2.591879 2.269860 3.819764 42 H 8.908730 4.516659 2.603265 6.013915 6.146277 43 H 7.395257 2.561450 4.521334 5.786943 5.452713 44 H 4.165203 2.323909 6.191302 3.374545 2.075564 45 H 3.536271 3.857159 6.798025 2.729811 2.050048 46 H 4.234119 4.669375 5.496282 2.654105 5.234725 47 H 3.474278 4.408072 6.599603 3.965902 5.997988 48 H 4.625786 3.486331 4.910010 3.388023 5.301379 6 7 8 9 10 6 N 0.000000 7 N 2.270416 0.000000 8 N 4.513076 6.514626 0.000000 9 N 9.276931 11.401045 7.655517 0.000000 10 C 1.325022 1.363690 5.819280 10.084139 0.000000 11 C 2.213964 1.325780 5.735326 11.447864 2.095517 12 C 2.452498 3.620471 3.403858 10.095993 3.492525 13 C 3.319178 4.463415 2.998319 10.059346 4.327905 14 C 4.646088 5.947993 2.487882 10.083605 5.774769 15 C 5.785077 7.008095 3.188956 10.401713 6.846498 16 C 4.766121 6.487460 1.306097 8.919223 6.044061 17 C 6.110930 8.105085 2.313798 7.779619 7.426989 18 C 5.327333 7.452431 1.386378 6.880496 6.640955 19 C 8.344678 10.522140 6.508604 1.164278 9.234435 20 C 5.722444 7.968104 2.472714 5.406875 6.960098 21 C 6.653407 8.904919 3.747730 4.842524 7.844409 22 C 7.378433 9.637222 4.895171 3.517879 8.467932 23 C 7.290654 9.525979 5.108956 2.596192 8.295306 24 C 6.448321 8.653358 4.265901 3.518657 7.459500 25 C 5.612202 7.837475 2.881690 4.844111 6.751800 26 C 4.038547 4.425374 4.460403 11.401854 4.686480 27 C 4.414177 4.567078 5.222783 11.577008 4.824540 28 C 5.498126 5.143204 6.572924 12.895884 5.668652 29 C 6.190624 5.577263 7.248453 13.987086 6.331908 30 C 5.929826 5.457300 6.725245 13.853332 6.226898 31 C 4.922010 4.898012 5.396848 12.627281 5.451537 32 H 2.103878 2.155292 6.445325 9.810669 1.081599 33 H 3.243139 2.150982 6.224193 12.384608 3.154478 34 H 3.283881 5.108071 1.946928 8.201772 4.448720 35 H 5.117565 6.162734 3.328799 10.977735 6.177451 36 H 6.981760 8.989380 3.357175 7.734931 8.279900 37 H 7.030357 9.224714 4.089022 5.644754 8.239692 38 H 8.215576 10.450392 5.852894 3.500820 9.272161 39 H 6.691925 8.799056 4.903403 3.502510 7.589829 40 H 5.181992 7.314583 2.534375 5.655969 6.303195 41 H 4.211506 4.654563 4.972425 10.776270 4.643950 42 H 7.136610 6.302650 8.320864 14.989566 7.155374 43 H 6.723901 6.110082 7.482675 14.763119 6.987047 44 H 3.280457 3.963533 4.100882 11.017472 4.132964 45 H 2.544688 4.197706 2.791927 9.262348 3.769161 46 H 5.693733 7.060102 3.014408 9.682042 6.746688 47 H 6.684182 7.989547 3.478013 10.573827 7.804504 48 H 6.125336 7.019518 4.197947 11.368528 7.046291 11 12 13 14 15 11 C 0.000000 12 C 2.537892 0.000000 13 C 3.432521 1.562888 0.000000 14 C 4.838986 2.559418 1.576473 0.000000 15 C 5.958684 3.943334 2.582155 1.543021 0.000000 16 C 5.497131 2.990779 2.542164 1.510910 2.493461 17 C 7.263879 4.824377 4.852036 3.934743 4.694136 18 C 6.742689 4.423675 4.306001 3.689186 4.369066 19 C 10.483423 9.018312 8.975000 8.951278 9.299157 20 C 7.470535 5.406670 5.320416 4.953861 5.502812 21 C 8.467624 6.462557 6.575221 6.172738 6.795377 22 C 9.354885 7.542878 7.642952 7.372793 7.914161 23 C 9.360225 7.727726 7.673852 7.572111 7.967390 24 C 8.467869 6.870890 6.632770 6.621599 6.903940 25 C 7.483033 5.668952 5.374567 5.256786 5.591495 26 C 3.365842 2.533782 1.531940 2.554520 3.017762 27 C 3.819225 3.608884 2.547150 3.642002 3.685581 28 C 4.481043 4.751260 3.823135 4.789674 4.675835 29 C 4.765892 5.112071 4.369400 5.147258 5.115186 30 C 4.404473 4.417812 3.863473 4.443493 4.654603 31 C 3.703355 3.128094 2.571858 3.145077 3.634227 32 H 3.139558 4.479904 5.250550 6.679293 7.697125 33 H 1.080519 2.872326 3.646749 4.917042 5.988969 34 H 4.461224 2.678521 1.936006 2.490191 3.094115 35 H 4.933747 2.749714 2.174895 1.092460 2.157927 36 H 8.176419 5.781050 5.910228 4.970371 5.692495 37 H 8.708477 6.623272 6.871687 6.341341 7.071452 38 H 10.192887 8.407618 8.606528 8.303708 8.890666 39 H 8.715831 7.319353 6.967266 7.094119 7.245492 40 H 6.930175 5.172673 4.652304 4.632081 4.824277 41 H 4.123099 3.853450 2.742796 3.884820 3.841390 42 H 5.596506 6.160005 5.452889 6.197135 6.077116 43 H 5.032015 5.095090 4.710460 5.116002 5.364317 44 H 2.720445 1.090398 2.194217 2.819247 4.240453 45 H 3.305049 1.090127 2.184235 2.748750 4.203245 46 H 6.159334 4.254345 2.808257 2.179021 1.092184 47 H 6.900879 4.732486 3.531459 2.177518 1.093014 48 H 5.943965 4.266037 2.849273 2.183110 1.092311 16 17 18 19 20 16 C 0.000000 17 C 2.446136 0.000000 18 C 2.240308 1.373214 0.000000 19 C 7.764475 6.628973 5.716221 0.000000 20 C 3.609952 2.541593 1.473696 4.242597 0.000000 21 C 4.741187 3.035072 2.509741 3.726789 1.406825 22 C 5.999553 4.416162 3.784320 2.458831 2.431332 23 C 6.349143 5.222005 4.284314 1.431914 2.810684 24 C 5.561190 4.958038 3.775772 2.458975 2.431490 25 C 4.174636 3.775615 2.495641 3.727848 1.406119 26 C 3.889994 6.286844 5.797399 10.345968 6.807196 27 C 4.901294 7.281423 6.599354 10.586254 7.418837 28 C 6.156040 8.574033 7.952779 11.925538 8.800346 29 C 6.608712 9.035182 8.600964 12.977034 9.599600 30 C 5.901142 8.261611 8.009318 12.792308 9.143603 31 C 4.558093 6.898835 6.654407 11.545843 7.811664 32 H 6.833858 8.038403 7.163324 9.053907 7.275955 33 H 5.770613 7.662066 7.278956 11.389564 8.154854 34 H 2.453304 4.218821 3.203569 7.139346 3.813442 35 H 2.123213 4.280056 4.347525 9.831767 5.720118 36 H 3.504361 1.079798 2.215833 6.624000 2.944783 37 H 4.849314 2.745428 2.735264 4.590840 2.165767 38 H 6.886626 5.076909 4.656645 2.681339 3.413565 39 H 6.200536 5.896792 4.644278 2.681895 3.413797 40 H 3.796054 4.048730 2.697275 4.599879 2.155283 41 H 4.922784 7.184186 6.326958 9.828733 6.960317 42 H 7.671959 10.100662 9.676492 13.995159 10.669368 43 H 6.543664 8.819165 8.707960 13.683840 9.917245 44 H 3.389590 5.160441 5.031108 9.922866 6.156362 45 H 2.580267 3.967792 3.576966 8.171593 4.520905 46 H 2.783215 4.824552 4.217806 8.616773 5.116414 47 H 2.696588 4.494727 4.407460 9.462176 5.596550 48 H 3.447979 5.726910 5.426442 10.281773 6.552992 21 22 23 24 25 21 C 0.000000 22 C 1.387766 0.000000 23 C 2.417962 1.406315 0.000000 24 C 2.795044 2.432133 1.405212 0.000000 25 C 2.419826 2.795251 2.418118 1.388936 0.000000 26 C 8.089570 9.132576 9.084060 7.966047 6.752482 27 C 8.760127 9.670461 9.422681 8.191533 7.103396 28 C 10.144923 11.056396 10.785253 9.532640 8.467967 29 C 10.908078 11.919053 11.774242 10.576158 9.430244 30 C 10.386767 11.497182 11.515060 10.411510 9.177007 31 C 9.029538 10.162823 10.241017 9.189250 7.923730 32 H 8.073115 8.532383 8.254817 7.469738 6.949468 33 H 9.174811 10.147753 10.215339 9.310561 8.245649 34 H 5.152083 6.045408 5.886082 4.758060 3.564797 35 H 6.828276 8.100059 8.429380 7.566134 6.188085 36 H 2.934822 4.259685 5.289039 5.301510 4.302566 37 H 1.084430 2.134176 3.394757 3.879260 3.408039 38 H 2.148588 1.084269 2.162074 3.414566 3.879499 39 H 3.879449 3.414817 2.161086 1.084409 2.149795 40 H 3.401687 3.878548 3.399611 2.143529 1.083316 41 H 8.318960 9.114979 8.735908 7.452899 6.466065 42 H 11.984770 12.985123 12.811807 11.593294 10.468895 43 H 11.114080 12.276749 12.377868 11.320312 10.053075 44 H 7.133557 8.293563 8.602021 7.813992 6.573442 45 H 5.476700 6.574857 6.863574 6.129611 4.937167 46 H 6.474196 7.464588 7.348086 6.189604 4.957522 47 H 6.793233 7.953097 8.115285 7.151111 5.837000 48 H 7.860435 8.966904 8.972060 7.857709 6.572644 26 27 28 29 30 26 C 0.000000 27 C 1.399574 0.000000 28 C 2.414875 1.389096 0.000000 29 C 2.837515 2.436823 1.388758 0.000000 30 C 2.453124 2.794197 2.386453 1.394482 0.000000 31 C 1.399359 2.384097 2.725408 2.400245 1.388065 32 H 5.649998 5.645829 6.461803 7.216335 7.220435 33 H 3.238738 3.796975 4.214036 4.188032 3.677541 34 H 3.210634 3.628222 5.015746 5.902033 5.657726 35 H 2.779501 4.059091 5.017354 5.077637 4.123303 36 H 7.340030 8.356751 9.644067 10.074443 9.256256 37 H 8.397395 9.208107 10.579467 11.229511 10.584441 38 H 10.112937 10.696468 12.084686 12.917938 12.449835 39 H 8.182513 8.223679 9.511774 10.647698 10.624603 40 H 5.928450 6.162921 7.505527 8.517210 8.356137 41 H 2.152295 1.081697 2.147850 3.409343 3.875741 42 H 3.921063 3.412583 2.151181 1.083761 2.167734 43 H 3.419239 3.877614 3.384513 2.167709 1.083989 44 H 2.762305 4.019205 4.961820 5.021413 4.081472 45 H 3.476446 4.508260 5.735887 6.162989 5.455945 46 H 3.342808 3.674641 4.752348 5.457178 5.238907 47 H 4.027214 4.748128 5.658548 5.979848 5.423991 48 H 2.687867 3.215809 3.949516 4.256136 3.864983 31 32 33 34 35 31 C 0.000000 32 H 6.484856 0.000000 33 H 3.161366 4.169274 0.000000 34 H 4.453028 5.078715 5.042169 0.000000 35 H 2.851634 7.157409 4.804164 3.492375 0.000000 36 H 7.895865 8.844441 8.576600 5.260454 5.223262 37 H 9.204747 8.534895 9.347086 5.685149 6.844826 38 H 11.099549 9.296732 10.986800 7.070636 8.968844 39 H 9.478629 7.510024 9.587841 5.036432 8.100912 40 H 7.161496 6.563311 7.659733 2.770432 5.646140 41 H 3.373546 5.321658 4.361909 3.192431 4.540814 42 H 3.394395 7.994701 4.952644 6.955496 6.084001 43 H 2.138637 8.002096 4.154214 6.577623 4.593731 44 H 2.831086 5.172370 2.674506 3.655334 2.564711 45 H 4.124581 4.622676 3.787734 2.566834 3.039753 46 H 4.264057 7.490334 6.344379 2.677186 3.066880 47 H 4.446628 8.654578 6.895107 3.902159 2.515543 48 H 3.082410 7.938397 5.820702 3.768776 2.478373 36 37 38 39 40 36 H 0.000000 37 H 2.309713 0.000000 38 H 4.716540 2.457080 0.000000 39 H 6.315833 4.963638 4.310763 0.000000 40 H 4.776930 4.305508 4.962805 2.471980 0.000000 41 H 8.260670 8.876998 10.162745 7.382916 5.480070 42 H 11.135931 12.311838 13.989376 11.623939 9.535879 43 H 9.764681 11.228808 13.198147 11.585915 9.274309 44 H 6.050348 7.153063 9.104801 8.322322 6.124411 45 H 4.872640 5.590518 7.398176 6.689996 4.613261 46 H 5.834815 6.907296 8.487462 6.415938 4.084017 47 H 5.384838 6.975304 8.878584 7.571590 5.187678 48 H 6.721658 8.138110 9.953874 8.123461 5.739863 41 42 43 44 45 41 H 0.000000 42 H 4.293446 0.000000 43 H 4.959276 2.527269 0.000000 44 H 4.506153 6.022106 4.556705 0.000000 45 H 4.587868 7.222009 6.105300 1.770851 0.000000 46 H 3.520531 6.409738 6.070737 4.785521 4.436596 47 H 4.920393 6.891863 6.000681 4.918842 4.847941 48 H 3.581154 5.150712 4.557587 4.432977 4.762125 46 47 48 46 H 0.000000 47 H 1.774701 0.000000 48 H 1.774525 1.770145 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): 0.2269068 0.0712330 0.0648089 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 3103.0722067229 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000791 -0.000147 0.000251 Rot= 1.000000 0.000008 -0.000008 0.000020 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3691. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1340 713. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 3691. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 3155 1514. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353233 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002763 0.000000775 0.000000729 2 9 -0.000000456 0.000002749 0.000004760 3 9 -0.000004889 0.000000330 0.000001190 4 8 0.000002293 0.000004123 0.000000040 5 7 0.000001281 -0.000010092 0.000005220 6 7 -0.000006448 0.000006412 0.000005230 7 7 -0.000003067 -0.000000088 0.000015059 8 7 0.000004336 -0.000003414 -0.000004723 9 7 0.000000659 -0.000003868 -0.000001139 10 6 0.000017160 -0.000000269 -0.000015998 11 6 -0.000000313 -0.000004252 -0.000011003 12 6 0.000003331 0.000009839 -0.000004343 13 6 -0.000001449 -0.000005320 0.000007552 14 6 0.000008093 0.000007389 -0.000000740 15 6 -0.000004708 -0.000002687 -0.000002400 16 6 -0.000013830 0.000005871 0.000002570 17 6 0.000003681 0.000001700 0.000005845 18 6 -0.000004935 0.000000059 0.000004322 19 6 -0.000003024 -0.000000935 -0.000004516 20 6 -0.000000945 0.000001130 -0.000002347 21 6 0.000000346 -0.000002997 0.000005490 22 6 -0.000006210 0.000002168 0.000000066 23 6 0.000004815 -0.000004063 -0.000001570 24 6 -0.000001822 -0.000001174 -0.000002318 25 6 0.000004448 -0.000000779 -0.000003443 26 6 0.000003195 -0.000001844 -0.000004536 27 6 -0.000003222 -0.000001143 0.000002604 28 6 0.000001803 0.000000671 -0.000007454 29 6 -0.000000098 0.000000345 0.000001071 30 6 -0.000003134 0.000002187 0.000003353 31 6 -0.000000219 0.000000947 -0.000007050 32 1 0.000001520 -0.000004066 0.000000331 33 1 0.000005423 0.000000725 0.000001319 34 1 -0.000006515 -0.000000881 -0.000001797 35 1 0.000001167 -0.000000769 0.000000655 36 1 0.000000759 0.000002297 0.000000021 37 1 0.000002627 -0.000001571 0.000000257 38 1 0.000000670 -0.000000821 -0.000000900 39 1 -0.000000860 -0.000002235 -0.000002428 40 1 -0.000000298 -0.000002356 0.000001508 41 1 -0.000002070 0.000000233 0.000000238 42 1 -0.000000627 0.000000360 0.000001138 43 1 0.000000418 0.000001474 0.000002321 44 1 0.000000676 -0.000000294 0.000005541 45 1 0.000000418 -0.000002623 -0.000001841 46 1 -0.000002104 0.000001641 0.000000251 47 1 0.000000594 0.000004665 0.000000732 48 1 -0.000001234 0.000000450 0.000001134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017160 RMS 0.000004280 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 0.000009616 RMS 0.000002162 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.32D-08 DEPred=-1.38D-08 R= 9.58D-01 Trust test= 9.58D-01 RLast= 2.86D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00130 0.00230 0.00275 0.00407 0.00718 Eigenvalues --- 0.00905 0.01014 0.01259 0.01525 0.01576 Eigenvalues --- 0.01738 0.01810 0.01962 0.02012 0.02022 Eigenvalues --- 0.02083 0.02090 0.02116 0.02128 0.02130 Eigenvalues --- 0.02130 0.02161 0.02163 0.02166 0.02174 Eigenvalues --- 0.02188 0.02195 0.02215 0.02225 0.02232 Eigenvalues --- 0.02287 0.02429 0.02442 0.02839 0.03518 Eigenvalues --- 0.04355 0.04576 0.04765 0.05096 0.05441 Eigenvalues --- 0.05519 0.05566 0.05946 0.06585 0.06656 Eigenvalues --- 0.07265 0.08357 0.08362 0.09714 0.12726 Eigenvalues --- 0.15561 0.15793 0.15934 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16014 0.16137 0.16153 0.17178 0.18171 Eigenvalues --- 0.18651 0.19084 0.20663 0.22021 0.22077 Eigenvalues --- 0.22326 0.22830 0.23205 0.23317 0.23693 Eigenvalues --- 0.24016 0.24151 0.24673 0.24817 0.24993 Eigenvalues --- 0.25015 0.25069 0.25227 0.25772 0.25962 Eigenvalues --- 0.26812 0.28199 0.28656 0.29025 0.29900 Eigenvalues --- 0.30989 0.31978 0.33440 0.34394 0.34463 Eigenvalues --- 0.34541 0.34833 0.34928 0.35142 0.35324 Eigenvalues --- 0.35360 0.35388 0.35433 0.35468 0.35483 Eigenvalues --- 0.35702 0.35834 0.35933 0.36046 0.36584 Eigenvalues --- 0.37171 0.38130 0.40749 0.41239 0.41869 Eigenvalues --- 0.42419 0.42977 0.44782 0.45229 0.45763 Eigenvalues --- 0.46038 0.46188 0.46437 0.46730 0.47124 Eigenvalues --- 0.47424 0.48042 0.49104 0.49981 0.50696 Eigenvalues --- 0.51319 0.52040 0.52963 0.54200 0.58603 Eigenvalues --- 0.62494 0.63555 1.25778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.87461351D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87279 0.37423 -0.24808 -0.03291 0.03397 Iteration 1 RMS(Cart)= 0.00031458 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31217 0.00000 0.00001 0.00000 0.00001 3.31218 R2 3.26293 0.00000 0.00000 0.00001 0.00000 3.26294 R3 2.57752 0.00000 0.00000 0.00001 0.00001 2.57752 R4 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R5 2.67193 -0.00001 0.00000 0.00000 0.00000 2.67193 R6 1.84904 0.00000 0.00000 0.00001 0.00001 1.84904 R7 2.57356 0.00000 0.00000 0.00000 0.00000 2.57356 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55266 R9 2.74863 0.00000 0.00000 -0.00001 -0.00001 2.74862 R10 2.50393 0.00001 0.00000 0.00001 0.00001 2.50394 R11 2.57700 -0.00001 0.00000 -0.00001 -0.00001 2.57699 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46816 0.00000 -0.00001 0.00000 -0.00001 2.46816 R14 2.61987 0.00000 0.00000 0.00001 0.00001 2.61988 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20016 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 -0.00001 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00001 -0.00001 0.00000 2.06056 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06005 R21 2.97910 0.00000 -0.00001 -0.00001 -0.00002 2.97908 R22 2.89495 0.00000 0.00000 0.00001 0.00001 2.89496 R23 2.91589 0.00000 0.00000 0.00002 0.00001 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00001 2.85521 R25 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06550 0.00000 0.00000 -0.00001 0.00000 2.06550 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59500 0.00000 0.00000 0.00000 0.00000 2.59500 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78488 0.00000 0.00000 0.00000 0.00000 2.78488 R32 2.70592 0.00000 0.00000 0.00000 0.00000 2.70592 R33 2.65851 0.00000 0.00000 0.00001 0.00001 2.65852 R34 2.65718 0.00000 0.00000 0.00001 0.00000 2.65718 R35 2.62250 0.00000 0.00000 -0.00001 -0.00001 2.62249 R36 2.04928 0.00000 0.00000 0.00000 0.00000 2.04927 R37 2.65755 0.00000 0.00000 0.00001 0.00000 2.65755 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65547 0.00000 0.00000 0.00000 0.00000 2.65546 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 -0.00001 0.00000 2.04717 R43 2.64481 0.00000 0.00000 -0.00001 0.00000 2.64481 R44 2.64441 0.00000 -0.00001 0.00001 0.00000 2.64441 R45 2.62501 0.00000 0.00000 0.00000 0.00000 2.62501 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63519 0.00000 0.00000 0.00000 0.00000 2.63519 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 -0.00001 -0.00001 2.62306 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 -0.00001 0.00000 1.55925 A2 1.86092 -0.00001 -0.00001 -0.00002 -0.00003 1.86088 A3 1.90944 0.00000 0.00000 -0.00001 -0.00001 1.90943 A4 2.11304 0.00000 0.00000 0.00004 0.00004 2.11307 A5 2.26057 0.00000 0.00000 -0.00003 -0.00003 2.26054 A6 1.78743 0.00000 -0.00001 0.00002 0.00001 1.78744 A7 1.78648 0.00000 0.00000 0.00002 0.00001 1.78649 A8 1.96504 0.00000 0.00000 0.00001 0.00001 1.96505 A9 2.01085 0.00000 0.00001 -0.00002 -0.00001 2.01084 A10 2.12186 0.00000 0.00000 0.00000 0.00000 2.12186 A11 2.15045 0.00000 -0.00001 0.00002 0.00001 2.15046 A12 1.93058 0.00000 0.00000 -0.00001 0.00000 1.93057 A13 2.14588 0.00000 0.00000 0.00002 0.00002 2.14590 A14 2.20667 0.00000 0.00000 -0.00002 -0.00002 2.20665 A15 1.97768 0.00000 0.00001 0.00001 0.00002 1.97770 A16 1.89265 0.00000 0.00000 0.00000 -0.00001 1.89265 A17 1.85813 0.00000 0.00000 0.00002 0.00002 1.85815 A18 1.92526 0.00000 -0.00001 0.00001 0.00000 1.92526 A19 1.91190 0.00000 0.00000 -0.00002 -0.00002 1.91187 A20 1.89556 0.00000 0.00001 -0.00001 -0.00001 1.89555 A21 1.91657 0.00000 0.00001 -0.00001 0.00000 1.91657 A22 1.92323 0.00000 0.00000 -0.00001 -0.00001 1.92322 A23 1.87022 0.00000 0.00002 -0.00001 0.00001 1.87023 A24 1.90637 0.00000 -0.00001 0.00001 -0.00001 1.90636 A25 1.91827 0.00000 -0.00001 0.00002 0.00002 1.91829 A26 1.92901 0.00000 -0.00001 0.00000 -0.00001 1.92900 A27 1.95009 0.00000 -0.00001 0.00001 0.00000 1.95009 A28 1.93446 0.00000 0.00000 0.00000 0.00000 1.93446 A29 1.88100 0.00000 -0.00001 0.00001 0.00000 1.88100 A30 1.91048 0.00000 0.00000 -0.00003 -0.00002 1.91046 A31 1.89760 0.00000 0.00000 0.00001 0.00000 1.89760 A32 1.88865 0.00000 0.00001 0.00000 0.00001 1.88865 A33 1.92668 0.00000 -0.00001 -0.00001 -0.00002 1.92666 A34 1.92375 0.00000 0.00001 0.00000 0.00000 1.92376 A35 1.93220 0.00000 0.00000 0.00002 0.00002 1.93222 A36 1.89564 0.00000 0.00000 0.00000 0.00000 1.89564 A37 1.89626 0.00000 0.00000 -0.00001 -0.00001 1.89626 A38 1.88835 0.00000 0.00000 0.00000 0.00001 1.88836 A39 1.98016 0.00000 0.00000 0.00000 0.00000 1.98016 A40 2.14034 0.00001 -0.00001 0.00003 0.00002 2.14036 A41 2.16232 -0.00001 0.00002 -0.00003 -0.00002 2.16230 A42 1.93137 0.00000 0.00000 0.00001 0.00001 1.93138 A43 2.10361 0.00000 0.00000 -0.00001 -0.00001 2.10359 A44 2.24798 0.00000 0.00000 0.00000 0.00001 2.24798 A45 1.98888 0.00000 0.00000 -0.00001 -0.00001 1.98886 A46 2.08802 0.00000 0.00000 0.00000 -0.00001 2.08801 A47 2.20622 0.00000 0.00000 0.00002 0.00002 2.20623 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09637 0.00000 0.00000 0.00001 0.00001 2.09638 A50 2.07151 0.00000 0.00000 -0.00001 -0.00001 2.07150 A51 2.11043 0.00000 0.00000 0.00001 0.00001 2.11044 A52 2.09811 0.00000 0.00000 0.00001 0.00001 2.09812 A53 2.07452 0.00000 0.00000 -0.00002 -0.00002 2.07450 A54 2.09182 0.00000 0.00000 0.00000 0.00000 2.09182 A55 2.09831 0.00000 0.00000 0.00000 0.00000 2.09831 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09710 0.00000 0.00000 0.00001 0.00001 2.09711 A59 2.09053 0.00000 0.00000 -0.00001 -0.00001 2.09052 A60 2.09197 0.00000 0.00000 0.00001 0.00001 2.09197 A61 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A62 2.09837 0.00000 0.00000 -0.00001 -0.00001 2.09837 A63 2.11008 0.00000 0.00000 0.00000 0.00000 2.11008 A64 2.08353 0.00000 0.00000 0.00001 0.00001 2.08353 A65 2.08955 0.00000 0.00000 -0.00001 -0.00001 2.08953 A66 2.10473 0.00001 0.00001 0.00000 0.00001 2.10474 A67 2.13962 -0.00001 -0.00002 0.00000 -0.00001 2.13961 A68 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 A69 2.09412 0.00000 0.00000 0.00000 -0.00001 2.09412 A70 2.09043 0.00000 0.00000 -0.00001 0.00000 2.09042 A71 2.09864 0.00000 0.00000 0.00001 0.00001 2.09864 A72 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14014 A75 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 A76 2.10182 0.00000 0.00000 0.00000 0.00000 2.10182 A77 2.12083 0.00000 0.00000 0.00000 0.00000 2.12084 A78 2.08080 0.00000 0.00000 0.00000 0.00000 2.08080 A79 2.12047 0.00000 0.00000 0.00001 0.00001 2.12048 A80 2.08192 0.00000 0.00000 0.00000 -0.00001 2.08191 A81 2.08072 0.00000 -0.00001 0.00000 -0.00001 2.08071 A82 2.05046 0.00000 0.00001 0.00000 0.00000 2.05046 A83 2.15200 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14130 0.00000 -0.00003 0.00001 -0.00002 3.14128 A85 3.14201 0.00000 -0.00005 0.00005 0.00000 3.14201 D1 0.00099 0.00000 0.00000 0.00001 0.00001 0.00100 D2 3.11452 0.00000 0.00000 -0.00002 -0.00002 3.11450 D3 0.00606 0.00000 0.00000 -0.00003 -0.00003 0.00604 D4 -3.11439 0.00000 -0.00001 -0.00004 -0.00005 -3.11445 D5 1.27236 0.00000 -0.00007 0.00009 0.00002 1.27238 D6 -0.82833 0.00000 -0.00006 0.00009 0.00004 -0.82830 D7 -2.92793 0.00000 -0.00006 0.00010 0.00005 -2.92789 D8 0.00020 0.00000 -0.00001 -0.00006 -0.00008 0.00012 D9 3.12501 0.00000 -0.00001 -0.00001 -0.00002 3.12499 D10 -0.00080 0.00000 -0.00001 -0.00001 -0.00003 -0.00082 D11 -3.13187 0.00000 0.00000 0.00003 0.00003 -3.13184 D12 -3.12376 0.00000 -0.00002 -0.00007 -0.00009 -3.12384 D13 0.02836 0.00000 0.00000 -0.00003 -0.00003 0.02832 D14 -1.53822 0.00000 0.00007 -0.00002 0.00006 -1.53816 D15 2.60124 0.00000 0.00008 -0.00003 0.00005 2.60129 D16 0.56449 0.00000 0.00008 -0.00002 0.00005 0.56454 D17 1.58285 0.00000 0.00008 0.00005 0.00012 1.58298 D18 -0.56088 0.00000 0.00009 0.00003 0.00012 -0.56076 D19 -2.59762 0.00000 0.00008 0.00004 0.00012 -2.59750 D20 0.00046 0.00001 0.00003 0.00012 0.00016 0.00062 D21 3.13446 0.00000 -0.00001 0.00000 -0.00001 3.13445 D22 -0.00092 -0.00001 -0.00004 -0.00013 -0.00017 -0.00109 D23 -3.13478 0.00000 0.00000 0.00000 0.00000 -3.13478 D24 0.00099 0.00001 0.00003 0.00008 0.00011 0.00111 D25 3.13161 0.00000 0.00002 0.00004 0.00006 3.13167 D26 -0.00778 0.00000 0.00000 0.00001 0.00001 -0.00777 D27 -3.12090 0.00000 0.00000 0.00004 0.00004 -3.12087 D28 0.01275 0.00000 0.00000 -0.00003 -0.00003 0.01273 D29 -3.14113 0.00000 0.00000 -0.00002 -0.00002 -3.14115 D30 0.94173 0.00000 -0.00003 0.00004 0.00000 0.94173 D31 3.05261 0.00000 -0.00004 0.00002 -0.00001 3.05260 D32 -1.11149 0.00000 -0.00006 0.00004 -0.00002 -1.11151 D33 3.06732 0.00000 -0.00004 0.00004 0.00001 3.06733 D34 -1.10498 0.00000 -0.00004 0.00003 -0.00001 -1.10499 D35 1.01411 0.00000 -0.00006 0.00005 -0.00001 1.01409 D36 -1.13021 0.00000 -0.00004 0.00002 -0.00002 -1.13023 D37 0.98067 0.00000 -0.00004 0.00000 -0.00003 0.98064 D38 3.09976 0.00000 -0.00006 0.00002 -0.00004 3.09972 D39 -1.06163 0.00000 -0.00001 0.00005 0.00004 -1.06160 D40 1.07424 0.00000 -0.00001 0.00002 0.00001 1.07425 D41 3.13790 0.00000 0.00000 0.00003 0.00003 3.13793 D42 3.11473 0.00000 -0.00002 0.00006 0.00004 3.11478 D43 -1.03258 0.00000 -0.00001 0.00003 0.00002 -1.03256 D44 1.03108 0.00000 -0.00001 0.00004 0.00003 1.03112 D45 1.00217 0.00000 0.00000 0.00003 0.00003 1.00221 D46 3.13805 0.00000 0.00001 0.00000 0.00001 3.13806 D47 -1.08148 0.00000 0.00001 0.00001 0.00002 -1.08145 D48 -0.00870 0.00000 0.00001 0.00000 0.00001 -0.00869 D49 -3.13816 0.00000 0.00000 -0.00001 -0.00001 -3.13817 D50 2.07311 0.00000 0.00003 -0.00001 0.00002 2.07313 D51 -1.05635 0.00000 0.00002 -0.00002 0.00001 -1.05635 D52 -2.10461 0.00000 0.00001 0.00001 0.00002 -2.10459 D53 1.04912 0.00000 0.00000 0.00000 0.00000 1.04912 D54 1.01081 0.00000 0.00001 -0.00001 0.00000 1.01082 D55 3.10498 0.00000 0.00001 -0.00002 -0.00001 3.10497 D56 -1.08959 0.00000 0.00001 0.00000 0.00001 -1.08957 D57 -1.13873 0.00000 0.00001 0.00001 0.00001 -1.13871 D58 0.95544 0.00000 0.00000 0.00000 0.00000 0.95544 D59 3.04406 0.00000 0.00001 0.00001 0.00002 3.04408 D60 3.08463 0.00000 0.00000 0.00002 0.00002 3.08465 D61 -1.10439 0.00000 0.00000 0.00001 0.00001 -1.10439 D62 0.98423 0.00000 0.00000 0.00002 0.00003 0.98425 D63 2.35974 0.00000 0.00001 -0.00007 -0.00006 2.35968 D64 -0.81286 0.00000 0.00001 -0.00010 -0.00009 -0.81296 D65 -1.76468 0.00000 0.00001 -0.00007 -0.00007 -1.76475 D66 1.34590 0.00000 0.00001 -0.00011 -0.00010 1.34580 D67 0.30073 0.00000 0.00001 -0.00008 -0.00007 0.30066 D68 -2.87187 0.00000 0.00001 -0.00012 -0.00011 -2.87198 D69 -0.01174 0.00000 0.00000 0.00004 0.00004 -0.01170 D70 -3.14005 0.00000 0.00000 0.00003 0.00003 -3.14003 D71 3.10649 0.00000 0.00001 0.00005 0.00006 3.10655 D72 -0.02182 0.00000 0.00002 0.00004 0.00006 -0.02177 D73 2.88468 0.00000 0.00010 0.00047 0.00057 2.88525 D74 -0.25881 0.00000 0.00010 0.00046 0.00056 -0.25825 D75 -0.27087 0.00000 0.00009 0.00048 0.00058 -0.27029 D76 2.86882 0.00000 0.00009 0.00047 0.00056 2.86939 D77 3.13055 0.00000 0.00000 0.00001 0.00001 3.13056 D78 -0.02847 0.00000 0.00001 0.00003 0.00004 -0.02843 D79 -0.00917 0.00000 0.00000 0.00002 0.00003 -0.00914 D80 3.11500 0.00000 0.00001 0.00005 0.00006 3.11505 D81 -3.13356 0.00000 0.00000 -0.00001 -0.00001 -3.13357 D82 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00062 D83 0.00618 0.00000 0.00000 -0.00002 -0.00002 0.00616 D84 3.13912 0.00000 0.00000 -0.00002 -0.00002 3.13910 D85 0.00596 0.00000 0.00000 -0.00001 -0.00002 0.00594 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.11844 0.00000 -0.00001 -0.00004 -0.00005 -3.11849 D88 0.01427 0.00000 0.00000 -0.00003 -0.00003 0.01424 D89 3.13883 0.00000 0.00000 0.00001 0.00001 3.13884 D90 0.00037 0.00000 0.00000 0.00000 0.00000 0.00036 D91 0.00609 0.00000 0.00000 0.00000 0.00000 0.00608 D92 -3.13238 0.00000 0.00000 -0.00001 -0.00002 -3.13239 D93 3.14142 0.00000 0.00000 0.00000 -0.00001 3.14141 D94 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00333 D95 -0.00331 0.00000 0.00000 0.00001 0.00001 -0.00330 D96 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D97 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13803 0.00000 0.00000 0.00001 0.00001 3.13804 D100 0.00512 0.00000 0.00000 0.00001 0.00001 0.00513 D101 -3.13012 0.00000 0.00000 -0.00002 -0.00002 -3.13014 D102 0.01200 0.00000 0.00000 -0.00003 -0.00004 0.01197 D103 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 D104 -3.14104 0.00000 0.00000 -0.00002 -0.00002 -3.14106 D105 -0.00874 0.00000 0.00003 0.00000 0.00003 -0.00871 D106 3.13073 0.00000 0.00000 0.00002 0.00002 3.13075 D107 -3.13863 0.00000 0.00002 -0.00001 0.00001 -3.13862 D108 0.00084 0.00000 -0.00001 0.00001 0.00000 0.00084 D109 3.14088 0.00000 0.00000 0.00001 0.00000 3.14089 D110 -0.00086 0.00000 0.00001 0.00000 0.00000 -0.00085 D111 -0.00124 0.00000 0.00000 0.00002 0.00002 -0.00122 D112 3.14020 0.00000 0.00001 0.00001 0.00002 3.14023 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 -0.00001 0.00000 0.00054 D115 0.00083 0.00000 -0.00001 0.00001 0.00000 0.00083 D116 -3.14090 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13863 0.00000 -0.00002 0.00002 -0.00001 3.13862 D122 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00352 0.00000 -0.00002 0.00001 -0.00001 -0.00353 D124 3.14016 0.00000 0.00001 0.00000 0.00000 3.14016 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002028 0.000006 NO RMS Displacement 0.000315 0.000004 NO Predicted change in Energy=-6.647069D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977856 7.978961 6.707882 2 9 0 -1.991648 10.824230 2.785783 3 9 0 2.387053 9.339579 -0.084588 4 8 0 1.104414 8.426723 4.468775 5 7 0 1.121214 11.245480 5.076817 6 7 0 2.163965 10.970438 5.908508 7 7 0 2.663823 12.727875 4.560810 8 7 0 -0.490385 7.369419 6.504843 9 7 0 3.757454 4.165363 12.009111 10 6 0 3.056913 11.884318 5.557566 11 6 0 1.442146 12.292433 4.285877 12 6 0 -0.095386 10.448986 5.109587 13 6 0 -0.042030 9.199393 4.172420 14 6 0 -1.346615 8.338966 4.379674 15 6 0 -1.371673 7.106601 3.451458 16 6 0 -1.471227 7.889379 5.816755 17 6 0 -2.190835 7.268541 8.070709 18 6 0 -0.870282 7.016690 7.790657 19 6 0 2.974432 4.650029 11.296710 20 6 0 0.118094 6.415075 8.703320 21 6 0 -0.126655 6.325090 10.085769 22 6 0 0.802579 5.745658 10.938214 23 6 0 2.010940 5.245755 10.420827 24 6 0 2.270623 5.336405 9.042799 25 6 0 1.331659 5.915240 8.198739 26 6 0 0.079782 9.647080 2.712422 27 6 0 1.193330 9.283566 1.946476 28 6 0 1.297389 9.707892 0.627874 29 6 0 0.329108 10.492661 0.015327 30 6 0 -0.786355 10.862942 0.765807 31 6 0 -0.887774 10.438621 2.083525 32 1 0 4.021833 11.948616 6.041977 33 1 0 0.766579 12.700150 3.547706 34 1 0 0.930107 7.983840 5.323689 35 1 0 -2.204886 8.972641 4.144524 36 1 0 -2.741530 7.063002 8.976496 37 1 0 -1.043494 6.724842 10.504804 38 1 0 0.603506 5.684649 12.002305 39 1 0 3.201600 4.951450 8.641502 40 1 0 1.530706 5.976680 7.135642 41 1 0 1.970276 8.671831 2.384885 42 1 0 0.446291 10.803204 -1.016355 43 1 0 -1.575779 11.473916 0.343250 44 1 0 -0.934716 11.089985 4.838267 45 1 0 -0.224815 10.124968 6.142371 46 1 0 -0.492315 6.482260 3.624079 47 1 0 -2.266734 6.508701 3.641344 48 1 0 -1.382189 7.412887 2.403019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944797 0.000000 3 F 8.761916 5.442081 0.000000 4 O 4.677501 4.262171 4.817840 0.000000 5 N 5.489344 3.887956 5.645786 2.883641 0.000000 6 N 6.002188 5.200183 6.215035 3.109014 1.361869 7 N 7.680536 5.333666 5.756464 4.576040 2.200773 8 N 2.569101 5.293478 7.455319 2.794074 4.434000 9 N 9.381416 12.746076 13.225281 9.058392 10.253512 10 C 7.279662 5.856154 6.225617 4.117364 2.094317 11 C 6.633895 4.024531 5.358466 3.884743 1.350812 12 C 4.118762 3.022695 5.862826 2.437151 1.454507 13 C 4.066583 2.892035 4.903285 1.413924 2.521417 14 C 2.865502 3.022101 5.905179 2.454218 3.876082 15 C 3.734318 3.827304 5.622973 2.984738 5.097705 16 C 1.752730 4.250997 7.198281 2.956301 4.304843 17 C 1.726671 6.372835 9.578889 5.017368 5.979055 18 C 2.557388 6.387768 8.833205 4.113699 5.404966 19 C 8.220028 11.628352 12.323588 8.023782 9.253186 20 C 4.001552 7.675213 9.535629 4.790712 6.122955 21 C 4.719614 8.775548 10.901469 6.122337 7.131411 22 C 6.097133 10.003085 11.701665 7.009483 8.043975 23 C 6.792972 10.268106 11.281161 6.809352 8.083734 24 C 6.323090 9.350584 9.967354 5.641967 7.208836 25 C 5.005349 8.027618 9.025157 4.502423 6.180788 26 C 5.300516 2.383672 3.638862 2.371480 3.038063 27 C 6.463108 3.636230 2.356551 2.665348 3.695042 28 C 7.631082 4.089077 1.353005 4.053536 4.710446 29 C 7.876864 3.629225 2.361084 4.970150 5.178112 30 C 6.959042 2.352559 3.621370 4.818936 4.729689 31 C 5.639419 1.363965 4.078369 3.702157 3.694165 32 H 8.074480 6.930295 6.856703 4.836324 3.136801 33 H 6.804199 3.421611 5.207007 4.384596 2.140096 34 H 4.145863 4.800566 5.762827 0.978472 3.276548 35 H 2.855816 2.306519 6.253474 3.369664 4.134962 36 H 2.457934 7.282450 10.657786 6.080343 6.900827 37 H 4.441979 8.791316 11.434190 6.628993 7.388177 38 H 6.791240 10.867124 12.752746 8.032680 8.896811 39 H 7.147754 9.785132 9.801215 5.821285 7.526606 40 H 4.951690 7.404525 8.010877 3.646452 5.671569 41 H 6.606994 4.526630 2.591888 2.269888 3.819825 42 H 8.908701 4.516663 2.603257 6.013937 6.146370 43 H 7.395205 2.561446 4.521336 5.786949 5.452762 44 H 4.165135 2.323881 6.191330 3.374543 2.075556 45 H 3.536154 3.857116 6.798066 2.729801 2.050060 46 H 4.234132 4.669416 5.496293 2.654052 5.234710 47 H 3.474336 4.408112 6.599558 3.965866 5.997987 48 H 4.625844 3.486432 4.909940 3.387980 5.301414 6 7 8 9 10 6 N 0.000000 7 N 2.270403 0.000000 8 N 4.513151 6.514702 0.000000 9 N 9.277156 11.401308 7.655526 0.000000 10 C 1.325025 1.363683 5.819362 10.084417 0.000000 11 C 2.213961 1.325780 5.735377 11.448068 2.095524 12 C 2.452520 3.620459 3.403894 10.096124 3.492542 13 C 3.319189 4.463482 2.998337 10.059387 4.327921 14 C 4.646090 5.948021 2.487869 10.083590 5.774774 15 C 5.785073 7.008181 3.188871 10.401550 6.846506 16 C 4.766127 6.487456 1.306092 8.919231 6.044069 17 C 6.110928 8.105024 2.313794 7.779645 7.426987 18 C 5.327408 7.452480 1.386383 6.880506 6.641037 19 C 8.344888 10.522377 6.508612 1.164277 9.234691 20 C 5.722578 7.968222 2.472715 5.406885 6.960248 21 C 6.654000 8.905482 3.747793 4.842517 7.845046 22 C 7.379000 9.637783 4.895215 3.517875 8.468562 23 C 7.290846 9.526184 5.108964 2.596190 8.295534 24 C 6.448061 8.653130 4.265856 3.518667 7.459240 25 C 5.611855 7.837167 2.881625 4.844119 6.751458 26 C 4.038572 4.425506 4.460413 11.401882 4.686511 27 C 4.414223 4.567313 5.222793 11.577018 4.824605 28 C 5.498188 5.143483 6.572926 12.895895 5.668740 29 C 6.190682 5.577498 7.248449 13.987105 6.331985 30 C 5.929866 5.457449 6.725238 13.853362 6.226947 31 C 4.922036 4.898109 5.396848 12.627318 5.451565 32 H 2.103882 2.155294 6.445417 9.810994 1.081600 33 H 3.243143 2.150972 6.224252 12.384801 3.154480 34 H 3.283929 5.108193 1.946903 8.201800 4.448790 35 H 5.117587 6.162743 3.328804 10.977757 6.177465 36 H 6.981726 8.989267 3.357174 7.734977 8.279862 37 H 7.031274 9.225598 4.089143 5.644731 8.240673 38 H 8.216384 10.451210 5.852960 3.500809 9.273067 39 H 6.691350 8.798525 4.903329 3.502527 7.589220 40 H 5.181168 7.313847 2.534253 5.655968 6.302366 41 H 4.211535 4.654798 4.972442 10.776270 4.644002 42 H 7.136672 6.302902 8.320856 14.989579 7.155458 43 H 6.723933 6.110192 7.482660 14.763151 6.987085 44 H 3.280477 3.963477 4.100917 11.017615 4.132971 45 H 2.544756 4.197700 2.791946 9.262505 3.769224 46 H 5.693697 7.060197 3.014276 9.681803 6.746675 47 H 6.684178 7.989615 3.477913 10.573628 7.804511 48 H 6.125343 7.019642 4.197876 11.368349 7.046310 11 12 13 14 15 11 C 0.000000 12 C 2.537873 0.000000 13 C 3.432572 1.562886 0.000000 14 C 4.838997 2.559401 1.576462 0.000000 15 C 5.958748 3.943328 2.582153 1.543028 0.000000 16 C 5.497110 2.990755 2.542160 1.510913 2.493447 17 C 7.263814 4.824353 4.852031 3.934749 4.694116 18 C 6.742720 4.423715 4.306023 3.689188 4.368995 19 C 10.483607 9.018435 8.975036 8.951262 9.298997 20 C 7.470626 5.406748 5.320444 4.953851 5.502696 21 C 8.468121 6.462963 6.575445 6.172805 6.795212 22 C 9.355367 7.543243 7.643142 7.372837 7.913978 23 C 9.360385 7.727839 7.673887 7.572097 7.967241 24 C 8.467644 6.870708 6.632618 6.621518 6.903839 25 C 7.482732 5.668701 5.374377 5.256696 5.591424 26 C 3.365961 2.533799 1.531945 2.554506 3.017769 27 C 3.819422 3.608914 2.547160 3.641983 3.685565 28 C 4.481271 4.751293 3.823142 4.789647 4.675814 29 C 4.766092 5.112102 4.369405 5.147230 5.115178 30 C 4.404606 4.417830 3.863473 4.443465 4.654612 31 C 3.703445 3.128105 2.571857 3.145058 3.634247 32 H 3.139567 4.479925 5.250567 6.679301 7.697129 33 H 1.080519 2.872315 3.646836 4.917081 5.989088 34 H 4.461302 2.678511 1.935986 2.490129 3.094024 35 H 4.933745 2.749715 2.174889 1.092460 2.157937 36 H 8.176307 5.781000 5.910213 4.970377 5.692491 37 H 8.709278 6.623935 6.872075 6.341489 7.071289 38 H 10.193595 8.408146 8.606814 8.303787 8.890459 39 H 8.715341 7.318978 6.966983 7.093990 7.245416 40 H 6.929483 5.172097 4.651888 4.631925 4.824286 41 H 4.123281 3.853470 2.742804 3.884810 3.841372 42 H 5.596713 6.160036 5.452893 6.197105 6.077106 43 H 5.032112 5.095097 4.710454 5.115970 5.364332 44 H 2.720384 1.090399 2.194215 2.819234 4.240462 45 H 3.305031 1.090129 2.184218 2.748698 4.203193 46 H 6.159402 4.254316 2.808246 2.179016 1.092186 47 H 6.900926 4.732477 3.531455 2.177526 1.093013 48 H 5.944072 4.266060 2.849282 2.183129 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.446136 0.000000 18 C 2.240315 1.373214 0.000000 19 C 7.764482 6.629003 5.716233 0.000000 20 C 3.609954 2.541605 1.473697 4.242608 0.000000 21 C 4.741240 3.035030 2.509748 3.726788 1.406828 22 C 5.999589 4.416139 3.784323 2.458835 2.431335 23 C 6.349151 5.222034 4.284326 1.431913 2.810695 24 C 5.561158 4.958096 3.775778 2.458979 2.431492 25 C 4.174595 3.775683 2.495650 3.727852 1.406121 26 C 3.889991 6.286842 5.797417 10.345990 6.807215 27 C 4.901294 7.281423 6.599369 10.586258 7.418848 28 C 6.156030 8.574026 7.952787 11.925540 8.800352 29 C 6.608695 9.035166 8.600968 12.977044 9.599606 30 C 5.901118 8.261590 8.009320 12.792330 9.143613 31 C 4.558076 6.898822 6.654417 11.545874 7.811682 32 H 6.833875 8.038414 7.163419 9.054206 7.276125 33 H 5.770605 7.661999 7.278988 11.389738 8.154940 34 H 2.453251 4.218773 3.203546 7.139365 3.813435 35 H 2.123221 4.280079 4.347550 9.831788 5.720139 36 H 3.504359 1.079797 2.215836 6.624051 2.944806 37 H 4.849423 2.745327 2.735283 4.590828 2.165776 38 H 6.886682 5.076860 4.656648 2.681341 3.413569 39 H 6.200479 5.896870 4.644284 2.681900 3.413799 40 H 3.795982 4.048842 2.697296 4.599873 2.155290 41 H 4.922794 7.184195 6.326976 9.828726 6.960326 42 H 7.671938 10.100643 9.676492 13.995164 10.669370 43 H 6.543630 8.819131 8.707953 13.683864 9.917250 44 H 3.389567 5.160421 5.031152 9.923001 6.156446 45 H 2.580200 3.967732 3.576992 8.171741 4.520990 46 H 2.783178 4.824492 4.217682 8.616535 5.116229 47 H 2.696575 4.494707 4.407372 9.461982 5.596407 48 H 3.447980 5.726906 5.426386 10.281599 6.552883 21 22 23 24 25 21 C 0.000000 22 C 1.387761 0.000000 23 C 2.417962 1.406317 0.000000 24 C 2.795036 2.432126 1.405210 0.000000 25 C 2.419822 2.795247 2.418121 1.388934 0.000000 26 C 8.089777 9.132753 9.084082 7.965888 6.752296 27 C 8.760310 9.670616 9.422687 8.191363 7.103207 28 C 10.145099 11.056547 10.785256 9.532473 8.467785 29 C 10.908261 11.919213 11.774252 10.575996 9.430064 30 C 10.386963 11.497354 11.515080 10.411355 9.176830 31 C 9.029748 10.163007 10.241045 9.189100 7.923554 32 H 8.073801 8.533078 8.255081 7.469471 6.949121 33 H 9.175267 10.148195 10.215490 9.310367 8.245388 34 H 5.152242 6.045544 5.886096 4.757906 3.564584 35 H 6.828393 8.100153 8.429404 7.566074 6.188013 36 H 2.934718 4.259629 5.289088 5.301623 4.302689 37 H 1.084429 2.134159 3.394749 3.879251 3.408041 38 H 2.148584 1.084271 2.162075 3.414561 3.879497 39 H 3.879443 3.414813 2.161084 1.084411 2.149792 40 H 3.401688 3.878542 3.399605 2.143519 1.083314 41 H 8.319130 9.115121 8.735904 7.452724 6.465874 42 H 11.984946 12.985277 12.811811 11.593129 10.468716 43 H 11.114272 12.276920 12.377888 11.320158 10.052899 44 H 7.133965 8.293936 8.602144 7.813831 6.573219 45 H 5.477143 6.575257 6.863710 6.129439 4.936909 46 H 6.473936 7.464308 7.347858 6.189453 4.957410 47 H 6.792957 7.952812 8.115105 7.151055 5.836993 48 H 7.860300 8.966739 8.971903 7.857575 6.572541 26 27 28 29 30 26 C 0.000000 27 C 1.399572 0.000000 28 C 2.414871 1.389098 0.000000 29 C 2.837514 2.436827 1.388756 0.000000 30 C 2.453125 2.794201 2.386453 1.394485 0.000000 31 C 1.399362 2.384099 2.725403 2.400242 1.388061 32 H 5.650024 5.645887 6.461884 7.216407 7.220479 33 H 3.238924 3.797248 4.214354 4.188327 3.677757 34 H 3.210629 3.628242 5.015768 5.902041 5.657717 35 H 2.779478 4.059059 5.017306 5.077584 4.123251 36 H 7.340020 8.356746 9.644055 10.074419 9.256223 37 H 8.397764 9.208443 10.579795 11.229853 10.584802 38 H 10.113213 10.696719 12.084935 12.918201 12.450113 39 H 8.182217 8.223366 9.511467 10.647399 10.624316 40 H 5.928060 6.162529 7.505160 8.516854 8.355784 41 H 2.152291 1.081696 2.147856 3.409348 3.875744 42 H 3.921062 3.412585 2.151178 1.083760 2.167737 43 H 3.419238 3.877619 3.384516 2.167716 1.083990 44 H 2.762318 4.019227 4.961843 5.021434 4.081481 45 H 3.476451 4.508284 5.735916 6.163010 5.455948 46 H 3.342828 3.674652 4.752367 5.457210 5.238946 47 H 4.027215 4.748105 5.658516 5.979827 5.423989 48 H 2.687882 3.215769 3.949472 4.256127 3.865017 31 32 33 34 35 31 C 0.000000 32 H 6.484880 0.000000 33 H 3.161523 4.169276 0.000000 34 H 4.453011 5.078795 5.042265 0.000000 35 H 2.851596 7.157428 4.804178 3.492325 0.000000 36 H 7.895839 8.844417 8.576481 5.260405 5.223280 37 H 9.205125 8.535934 9.347827 5.685431 6.845040 38 H 11.099837 9.297729 10.987452 7.070846 8.968984 39 H 9.478348 7.509371 9.587410 5.036164 8.100795 40 H 7.161135 6.562457 7.659127 2.769943 5.645991 41 H 3.373546 5.321703 4.362154 3.192468 4.540792 42 H 3.394392 7.994780 4.952942 6.955505 6.083944 43 H 2.138631 8.002130 4.154375 6.577604 4.593674 44 H 2.831093 5.172382 2.674432 3.655316 2.564714 45 H 4.124576 4.622747 3.787705 2.566811 3.039725 46 H 4.264093 7.490314 6.344510 2.677069 3.066882 47 H 4.446640 8.654582 6.895201 3.902065 2.515555 48 H 3.082464 7.938407 5.820881 3.768689 2.478407 36 37 38 39 40 36 H 0.000000 37 H 2.309416 0.000000 38 H 4.716423 2.457056 0.000000 39 H 6.315985 4.963631 4.310762 0.000000 40 H 4.777116 4.305519 4.962800 2.471962 0.000000 41 H 8.260677 8.877311 10.162976 7.382591 5.479668 42 H 11.135905 12.312172 13.989633 11.623638 9.535531 43 H 9.764634 11.229167 13.198426 11.585633 9.273966 44 H 6.050298 7.153736 9.105341 8.321978 6.123898 45 H 4.872551 5.591235 7.398742 6.689639 4.612671 46 H 5.834775 6.907027 8.487148 6.415834 4.084030 47 H 5.384843 6.974963 8.878232 7.571611 5.187843 48 H 6.721669 8.137999 9.953697 8.123329 5.739806 41 42 43 44 45 41 H 0.000000 42 H 4.293450 0.000000 43 H 4.959280 2.527280 0.000000 44 H 4.506166 6.022128 4.556703 0.000000 45 H 4.587890 7.222031 6.105290 1.770848 0.000000 46 H 3.520536 6.409771 6.070779 4.785510 4.436516 47 H 4.920374 6.891837 6.000684 4.918848 4.847882 48 H 3.581102 5.150699 4.557639 4.433026 4.762106 46 47 48 46 H 0.000000 47 H 1.774701 0.000000 48 H 1.774523 1.770148 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): 0.2269049 0.0712319 0.0648087 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 3103.0672196488 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000562 -0.000021 0.000089 Rot= 1.000000 0.000003 -0.000007 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 3652 148. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2369 1326. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353234 A.U. after 5 cycles NFock= 5 Conv=0.96D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000005086 0.000001579 0.000001763 2 9 0.000000301 0.000002317 0.000003010 3 9 -0.000004045 0.000000157 0.000001204 4 8 0.000002130 0.000003294 0.000004374 5 7 0.000004834 -0.000002746 0.000004110 6 7 -0.000001297 -0.000007801 -0.000003688 7 7 0.000006541 -0.000007907 -0.000005102 8 7 0.000006738 -0.000004548 -0.000000852 9 7 0.000003474 -0.000005429 0.000000656 10 6 0.000000204 0.000010324 0.000003049 11 6 -0.000000243 0.000002629 -0.000002862 12 6 0.000001176 0.000007283 -0.000001148 13 6 0.000000566 -0.000003112 0.000002237 14 6 0.000000852 0.000002673 -0.000001489 15 6 -0.000001105 -0.000001599 -0.000001794 16 6 -0.000016246 0.000005822 0.000000478 17 6 0.000002199 0.000000667 0.000004215 18 6 -0.000003555 0.000001557 0.000001953 19 6 -0.000006552 0.000001200 -0.000006336 20 6 -0.000000815 0.000000279 -0.000001454 21 6 -0.000000891 -0.000001082 0.000003502 22 6 -0.000003232 0.000000231 0.000003013 23 6 0.000003615 -0.000003675 -0.000001650 24 6 0.000001520 -0.000002856 -0.000002194 25 6 0.000001934 -0.000000139 -0.000002773 26 6 0.000000800 -0.000000243 -0.000001694 27 6 -0.000003808 0.000000654 0.000002461 28 6 0.000003268 -0.000000472 -0.000006563 29 6 -0.000002315 0.000000899 0.000002455 30 6 -0.000002856 0.000002661 0.000001267 31 6 0.000000385 0.000000774 -0.000003112 32 1 0.000001201 -0.000004263 -0.000000634 33 1 0.000003598 -0.000000472 0.000002253 34 1 -0.000002237 -0.000000969 -0.000004847 35 1 0.000001373 -0.000001255 0.000001268 36 1 0.000000301 0.000002441 -0.000000314 37 1 0.000002748 -0.000001555 -0.000000135 38 1 0.000000667 -0.000000793 -0.000001918 39 1 -0.000001963 -0.000001859 -0.000002074 40 1 -0.000000918 -0.000002007 0.000000859 41 1 -0.000001462 -0.000001096 -0.000000356 42 1 -0.000000755 0.000000495 0.000000622 43 1 0.000001111 0.000001284 0.000001788 44 1 0.000001461 -0.000000655 0.000005643 45 1 0.000002026 -0.000000836 -0.000001970 46 1 -0.000003600 0.000001779 -0.000000376 47 1 -0.000000299 0.000004840 0.000000906 48 1 -0.000001914 0.000001531 0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016246 RMS 0.000003263 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 0.000007318 RMS 0.000001559 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= -6.46D-09 DEPred=-6.65D-09 R= 9.72D-01 Trust test= 9.72D-01 RLast= 1.24D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00109 0.00231 0.00260 0.00410 0.00668 Eigenvalues --- 0.00905 0.00914 0.01222 0.01513 0.01575 Eigenvalues --- 0.01737 0.01809 0.01910 0.02010 0.02021 Eigenvalues --- 0.02082 0.02090 0.02115 0.02129 0.02130 Eigenvalues --- 0.02139 0.02160 0.02163 0.02166 0.02188 Eigenvalues --- 0.02190 0.02196 0.02216 0.02229 0.02235 Eigenvalues --- 0.02291 0.02436 0.02448 0.03019 0.04331 Eigenvalues --- 0.04490 0.04714 0.05080 0.05372 0.05527 Eigenvalues --- 0.05571 0.05805 0.05945 0.06595 0.06708 Eigenvalues --- 0.07357 0.08368 0.08477 0.09718 0.12714 Eigenvalues --- 0.15563 0.15781 0.15929 0.15992 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16023 0.16095 0.16365 0.17282 0.18138 Eigenvalues --- 0.18764 0.19100 0.20218 0.21998 0.22191 Eigenvalues --- 0.22468 0.22859 0.23143 0.23432 0.23715 Eigenvalues --- 0.24113 0.24201 0.24615 0.24779 0.24973 Eigenvalues --- 0.25022 0.25092 0.25161 0.25774 0.26099 Eigenvalues --- 0.26733 0.28217 0.28730 0.29014 0.29754 Eigenvalues --- 0.31282 0.32023 0.33263 0.34358 0.34467 Eigenvalues --- 0.34556 0.34800 0.34927 0.35132 0.35343 Eigenvalues --- 0.35378 0.35389 0.35430 0.35474 0.35497 Eigenvalues --- 0.35701 0.35829 0.35930 0.35976 0.36676 Eigenvalues --- 0.37574 0.38335 0.40885 0.41245 0.41873 Eigenvalues --- 0.42425 0.42863 0.44796 0.45182 0.45890 Eigenvalues --- 0.45980 0.46158 0.46346 0.46657 0.47102 Eigenvalues --- 0.47428 0.48138 0.48674 0.49783 0.50955 Eigenvalues --- 0.51566 0.52211 0.53017 0.54236 0.58550 Eigenvalues --- 0.62482 0.64698 1.26584 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.52028154D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11117 0.06945 -0.21512 -0.01140 0.04591 Iteration 1 RMS(Cart)= 0.00034614 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31218 0.00000 0.00000 0.00000 0.00000 3.31218 R2 3.26294 0.00000 0.00000 0.00000 0.00000 3.26294 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84904 0.00000 0.00001 0.00000 0.00001 1.84905 R7 2.57356 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55266 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 -0.00001 0.00000 -0.00001 2.74861 R10 2.50394 0.00000 0.00000 0.00001 0.00001 2.50395 R11 2.57699 0.00000 -0.00001 -0.00001 -0.00001 2.57697 R12 2.50536 0.00000 0.00000 0.00001 0.00000 2.50536 R13 2.46816 0.00001 -0.00001 0.00000 0.00000 2.46815 R14 2.61988 0.00000 0.00000 0.00001 0.00001 2.61990 R15 2.20016 0.00001 0.00000 0.00000 0.00000 2.20016 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95342 R19 2.06056 0.00000 0.00000 0.00000 0.00000 2.06056 R20 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R21 2.97908 0.00000 0.00000 -0.00002 -0.00002 2.97906 R22 2.89496 0.00000 0.00001 0.00000 0.00001 2.89497 R23 2.91590 0.00000 0.00001 0.00000 0.00001 2.91591 R24 2.85521 0.00000 0.00000 0.00001 0.00001 2.85522 R25 2.06445 0.00000 0.00000 0.00000 0.00000 2.06445 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06550 0.00000 0.00000 0.00000 -0.00001 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59500 0.00000 0.00000 0.00000 0.00000 2.59500 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78488 0.00000 0.00000 0.00000 0.00000 2.78488 R32 2.70592 0.00000 0.00000 -0.00001 0.00000 2.70592 R33 2.65852 0.00000 0.00000 0.00001 0.00001 2.65853 R34 2.65718 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62249 0.00000 -0.00001 -0.00001 -0.00001 2.62248 R36 2.04927 0.00000 0.00000 0.00000 0.00000 2.04927 R37 2.65755 0.00000 0.00000 0.00000 0.00001 2.65756 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04898 R39 2.65546 0.00000 0.00000 0.00000 0.00000 2.65546 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62470 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04717 0.00000 0.00000 0.00000 -0.00001 2.04716 R43 2.64481 0.00000 0.00000 0.00000 -0.00001 2.64480 R44 2.64441 0.00000 0.00000 0.00000 0.00000 2.64441 R45 2.62501 0.00000 0.00000 0.00000 0.00001 2.62502 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62436 R48 2.63519 0.00000 0.00000 0.00001 0.00001 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62306 0.00000 0.00000 0.00000 -0.00001 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55925 0.00000 0.00000 0.00001 0.00000 1.55926 A2 1.86088 0.00000 0.00001 -0.00004 -0.00003 1.86085 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11307 0.00000 0.00002 0.00001 0.00002 2.11309 A5 2.26054 0.00000 -0.00001 -0.00001 -0.00002 2.26052 A6 1.78744 0.00000 0.00000 0.00000 0.00000 1.78745 A7 1.78649 0.00000 0.00000 0.00000 0.00001 1.78650 A8 1.96505 0.00000 0.00000 0.00001 0.00001 1.96506 A9 2.01084 0.00000 0.00000 0.00000 0.00000 2.01083 A10 2.12186 0.00000 0.00000 -0.00001 -0.00001 2.12185 A11 2.15046 0.00000 0.00000 0.00001 0.00002 2.15048 A12 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A13 2.14590 0.00000 0.00001 0.00002 0.00002 2.14593 A14 2.20665 0.00000 -0.00001 -0.00001 -0.00002 2.20664 A15 1.97770 0.00000 0.00000 0.00000 0.00000 1.97770 A16 1.89265 0.00000 0.00000 0.00002 0.00001 1.89266 A17 1.85815 0.00000 0.00001 -0.00001 0.00001 1.85816 A18 1.92526 0.00000 0.00000 0.00002 0.00002 1.92528 A19 1.91187 0.00000 0.00000 -0.00002 -0.00003 1.91184 A20 1.89555 0.00000 0.00000 -0.00001 -0.00001 1.89554 A21 1.91657 0.00000 0.00000 -0.00001 -0.00001 1.91656 A22 1.92322 0.00000 0.00000 0.00000 0.00001 1.92322 A23 1.87023 0.00000 0.00000 0.00001 0.00001 1.87024 A24 1.90636 0.00000 0.00000 0.00000 0.00000 1.90636 A25 1.91829 0.00000 0.00000 0.00001 0.00001 1.91830 A26 1.92900 0.00000 0.00000 -0.00002 -0.00002 1.92898 A27 1.95009 0.00000 0.00000 0.00000 0.00000 1.95009 A28 1.93446 0.00000 0.00000 0.00002 0.00002 1.93448 A29 1.88100 0.00000 0.00001 -0.00002 -0.00001 1.88100 A30 1.91046 0.00000 -0.00001 -0.00001 -0.00002 1.91044 A31 1.89760 0.00000 0.00000 -0.00001 0.00000 1.89760 A32 1.88865 0.00000 0.00000 0.00001 0.00001 1.88866 A33 1.92666 0.00000 -0.00001 0.00000 -0.00001 1.92665 A34 1.92376 0.00000 0.00000 -0.00001 0.00000 1.92375 A35 1.93222 0.00000 0.00001 0.00000 0.00001 1.93223 A36 1.89564 0.00000 0.00000 0.00000 0.00000 1.89564 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89625 A38 1.88836 0.00000 0.00000 0.00001 0.00001 1.88836 A39 1.98016 0.00000 0.00000 -0.00001 -0.00001 1.98015 A40 2.14036 0.00001 0.00001 0.00002 0.00003 2.14039 A41 2.16230 0.00000 -0.00001 -0.00001 -0.00002 2.16227 A42 1.93138 0.00000 0.00000 0.00000 0.00000 1.93138 A43 2.10359 0.00000 0.00000 -0.00001 -0.00001 2.10358 A44 2.24798 0.00000 0.00000 0.00001 0.00001 2.24800 A45 1.98886 0.00000 0.00000 0.00000 -0.00001 1.98886 A46 2.08801 0.00000 0.00000 0.00000 -0.00001 2.08801 A47 2.20623 0.00000 0.00001 0.00001 0.00001 2.20625 A48 2.11531 0.00000 0.00000 0.00000 0.00000 2.11531 A49 2.09638 0.00000 0.00000 0.00001 0.00001 2.09639 A50 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07148 A51 2.11044 0.00000 0.00000 0.00001 0.00001 2.11045 A52 2.09812 0.00000 0.00001 0.00001 0.00001 2.09813 A53 2.07450 0.00000 -0.00001 -0.00001 -0.00002 2.07448 A54 2.09182 0.00000 0.00000 0.00000 0.00000 2.09183 A55 2.09831 0.00000 0.00000 0.00000 0.00000 2.09830 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09711 0.00000 0.00000 0.00000 0.00001 2.09711 A59 2.09052 0.00000 0.00000 0.00000 -0.00001 2.09051 A60 2.09197 0.00000 0.00000 0.00000 0.00001 2.09198 A61 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A62 2.09837 0.00000 0.00000 0.00000 -0.00001 2.09836 A63 2.11008 0.00000 0.00000 0.00000 0.00000 2.11009 A64 2.08353 0.00000 0.00000 0.00001 0.00001 2.08355 A65 2.08953 0.00000 0.00000 -0.00001 -0.00001 2.08952 A66 2.10474 0.00000 0.00000 0.00001 0.00002 2.10475 A67 2.13961 0.00000 0.00000 -0.00001 -0.00002 2.13959 A68 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 A69 2.09412 0.00000 0.00000 0.00000 -0.00001 2.09411 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.09864 0.00000 0.00000 0.00000 0.00001 2.09865 A72 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07498 A74 2.14014 0.00000 0.00000 0.00000 0.00000 2.14014 A75 2.06053 0.00000 0.00000 0.00000 0.00000 2.06053 A76 2.10182 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A78 2.08080 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.12048 0.00000 0.00000 0.00000 0.00001 2.12048 A80 2.08191 0.00000 0.00000 0.00000 0.00000 2.08191 A81 2.08071 0.00000 0.00000 -0.00001 -0.00001 2.08070 A82 2.05046 0.00000 0.00000 0.00001 0.00001 2.05047 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14128 0.00000 -0.00001 0.00000 0.00000 3.14128 A85 3.14201 0.00000 0.00001 -0.00001 0.00000 3.14201 D1 0.00100 0.00000 0.00000 0.00000 0.00000 0.00099 D2 3.11450 0.00000 0.00000 -0.00002 -0.00002 3.11448 D3 0.00604 0.00000 0.00000 0.00000 -0.00001 0.00603 D4 -3.11445 0.00000 -0.00001 -0.00003 -0.00005 -3.11449 D5 1.27238 0.00000 -0.00001 0.00014 0.00013 1.27250 D6 -0.82830 0.00000 -0.00002 0.00014 0.00013 -0.82817 D7 -2.92789 0.00000 -0.00001 0.00016 0.00015 -2.92774 D8 0.00012 0.00000 0.00000 0.00005 0.00005 0.00017 D9 3.12499 0.00000 0.00002 0.00004 0.00005 3.12504 D10 -0.00082 0.00000 0.00001 -0.00001 0.00000 -0.00082 D11 -3.13184 0.00000 -0.00001 -0.00001 -0.00002 -3.13186 D12 -3.12384 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-3.13817 0.00000 -0.00001 0.00004 0.00002 -3.13814 D50 2.07313 0.00000 0.00000 0.00005 0.00005 2.07318 D51 -1.05635 0.00000 -0.00001 0.00004 0.00003 -1.05632 D52 -2.10459 0.00000 -0.00001 0.00005 0.00004 -2.10454 D53 1.04912 0.00000 -0.00001 0.00004 0.00002 1.04914 D54 1.01082 0.00000 0.00000 0.00005 0.00004 1.01086 D55 3.10497 0.00000 -0.00001 0.00004 0.00004 3.10501 D56 -1.08957 0.00000 0.00000 0.00005 0.00005 -1.08952 D57 -1.13871 0.00000 0.00001 0.00002 0.00003 -1.13868 D58 0.95544 0.00000 0.00000 0.00002 0.00002 0.95546 D59 3.04408 0.00000 0.00001 0.00002 0.00004 3.04412 D60 3.08465 0.00000 0.00001 0.00002 0.00003 3.08468 D61 -1.10439 0.00000 0.00001 0.00002 0.00003 -1.10436 D62 0.98425 0.00000 0.00002 0.00002 0.00004 0.98429 D63 2.35968 0.00000 -0.00003 -0.00012 -0.00015 2.35953 D64 -0.81296 0.00000 -0.00002 -0.00015 -0.00016 -0.81312 D65 -1.76475 0.00000 -0.00003 -0.00011 -0.00015 -1.76489 D66 1.34580 0.00000 -0.00002 -0.00014 -0.00016 1.34564 D67 0.30066 0.00000 -0.00004 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3.13867 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.11849 0.00000 -0.00001 -0.00004 -0.00005 -3.11854 D88 0.01424 0.00000 -0.00001 -0.00002 -0.00003 0.01421 D89 3.13884 0.00000 0.00001 0.00000 0.00001 3.13885 D90 0.00036 0.00000 0.00000 -0.00001 0.00000 0.00036 D91 0.00608 0.00000 0.00000 -0.00001 -0.00001 0.00607 D92 -3.13239 0.00000 -0.00001 -0.00002 -0.00002 -3.13242 D93 3.14141 0.00000 -0.00001 0.00000 0.00000 3.14141 D94 0.00333 0.00000 -0.00001 0.00000 -0.00001 0.00333 D95 -0.00330 0.00000 0.00000 0.00001 0.00001 -0.00329 D96 -3.14138 0.00000 0.00000 0.00001 0.00001 -3.14137 D97 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 D98 -3.13294 0.00000 0.00000 0.00001 0.00001 -3.13293 D99 3.13804 0.00000 0.00000 0.00001 0.00001 3.13805 D100 0.00513 0.00000 0.00000 0.00001 0.00001 0.00514 D101 -3.13014 0.00000 -0.00001 0.00000 -0.00002 -3.13015 D102 0.01197 0.00000 -0.00002 -0.00001 -0.00003 0.01194 D103 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D104 -3.14106 0.00000 -0.00001 0.00000 -0.00001 -3.14107 D105 -0.00871 0.00000 0.00000 0.00003 0.00004 -0.00867 D106 3.13075 0.00000 0.00001 0.00000 0.00001 3.13076 D107 -3.13862 0.00000 0.00000 0.00002 0.00002 -3.13860 D108 0.00084 0.00000 0.00000 -0.00002 -0.00001 0.00083 D109 3.14089 0.00000 0.00001 -0.00001 0.00000 3.14088 D110 -0.00085 0.00000 0.00000 0.00000 0.00000 -0.00085 D111 -0.00122 0.00000 0.00001 0.00000 0.00001 -0.00121 D112 3.14023 0.00000 0.00001 0.00001 0.00002 3.14024 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D116 -3.14091 0.00000 0.00000 -0.00001 -0.00001 -3.14091 D117 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 -0.00001 0.00000 0.00074 D121 3.13862 0.00000 0.00001 -0.00003 -0.00002 3.13860 D122 -0.00087 0.00000 0.00000 0.00001 0.00001 -0.00086 D123 -0.00353 0.00000 0.00000 -0.00002 -0.00001 -0.00355 D124 3.14016 0.00000 0.00000 0.00002 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002246 0.000006 NO RMS Displacement 0.000346 0.000004 NO Predicted change in Energy=-4.625975D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977755 7.979374 6.708065 2 9 0 -1.991597 10.824243 2.785786 3 9 0 2.386923 9.339286 -0.084702 4 8 0 1.104476 8.426849 4.468857 5 7 0 1.121254 11.245624 5.076722 6 7 0 2.163969 10.970708 5.908496 7 7 0 2.663861 12.727980 4.560605 8 7 0 -0.490383 7.369487 6.504921 9 7 0 3.757342 4.164936 12.008992 10 6 0 3.056898 11.884602 5.557522 11 6 0 1.442203 12.292484 4.285665 12 6 0 -0.095345 10.449139 5.109518 13 6 0 -0.041977 9.199481 4.172441 14 6 0 -1.346545 8.339066 4.379752 15 6 0 -1.371587 7.106622 3.451631 16 6 0 -1.471185 7.889562 5.816864 17 6 0 -2.190768 7.268878 8.070873 18 6 0 -0.870266 7.016825 7.790765 19 6 0 2.974345 4.649692 11.296625 20 6 0 0.118077 6.415075 8.703376 21 6 0 -0.126913 6.324474 10.085747 22 6 0 0.802298 5.744943 10.938140 23 6 0 2.010883 5.245531 10.420792 24 6 0 2.270794 5.336773 9.042847 25 6 0 1.331855 5.915711 8.198833 26 6 0 0.079803 9.647050 2.712399 27 6 0 1.193305 9.283455 1.946432 28 6 0 1.297301 9.707673 0.627786 29 6 0 0.329006 10.492410 0.015227 30 6 0 -0.786419 10.862768 0.765732 31 6 0 -0.887777 10.438550 2.083483 32 1 0 4.021783 11.948980 6.041991 33 1 0 0.766690 12.700100 3.547391 34 1 0 0.930094 7.983948 5.323750 35 1 0 -2.204815 8.972717 4.144537 36 1 0 -2.741451 7.063485 8.976701 37 1 0 -1.043941 6.723793 10.504773 38 1 0 0.603030 5.683460 12.002168 39 1 0 3.201938 4.952196 8.641572 40 1 0 1.531097 5.977594 7.135802 41 1 0 1.970266 8.671754 2.384861 42 1 0 0.446147 10.802871 -1.016484 43 1 0 -1.575854 11.473725 0.343172 44 1 0 -0.934679 11.090121 4.838166 45 1 0 -0.224792 10.125165 6.142313 46 1 0 -0.492242 6.482287 3.624350 47 1 0 -2.266662 6.508752 3.641537 48 1 0 -1.382048 7.412810 2.403163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944700 0.000000 3 F 8.761895 5.442079 0.000000 4 O 4.677488 4.262146 4.817895 0.000000 5 N 5.489220 3.887903 5.645913 2.883621 0.000000 6 N 6.002059 5.200144 6.215277 3.109068 1.361867 7 N 7.680408 5.333618 5.756632 4.576005 2.200771 8 N 2.569094 5.293481 7.455342 2.794127 4.434136 9 N 9.381434 12.746145 13.225331 9.058435 10.253851 10 C 7.279532 5.856123 6.225928 4.117426 2.094320 11 C 6.633775 4.024469 5.358542 3.884682 1.350813 12 C 4.118662 3.022615 5.862878 2.437144 1.454502 13 C 4.066552 2.892003 4.903301 1.413922 2.521415 14 C 2.865530 3.022074 5.905131 2.454210 3.876065 15 C 3.734412 3.827332 5.622885 2.984734 5.097697 16 C 1.752729 4.250955 7.198275 2.956320 4.304846 17 C 1.726673 6.372789 9.578896 5.017375 5.979042 18 C 2.557391 6.387772 8.833237 4.113738 5.405083 19 C 8.220046 11.628416 12.323634 8.023824 9.253511 20 C 4.001559 7.675243 9.535668 4.790758 6.123167 21 C 4.719611 8.775785 10.901673 6.122561 7.132038 22 C 6.097132 10.003300 11.701854 7.009676 8.044591 23 C 6.792992 10.268163 11.281207 6.809396 8.084035 24 C 6.323118 9.350461 9.967233 5.641831 7.208752 25 C 5.005380 8.027459 9.025020 4.502248 6.180607 26 C 5.300486 2.383667 3.638858 2.371495 3.038105 27 C 6.463089 3.636227 2.356553 2.665388 3.695134 28 C 7.631049 4.089076 1.353005 4.053581 4.710553 29 C 7.876807 3.629229 2.361080 4.970183 5.178197 30 C 6.958968 2.352563 3.621371 4.818954 4.729738 31 C 5.639354 1.363967 4.078365 3.702164 3.694191 32 H 8.074339 6.930270 6.857086 4.836407 3.136801 33 H 6.804115 3.421553 5.206948 4.384503 2.140110 34 H 4.145796 4.800502 5.762868 0.978475 3.276598 35 H 2.855843 2.306473 6.253390 3.369652 4.134950 36 H 2.457926 7.282377 10.657790 6.080342 6.900769 37 H 4.441972 8.791730 11.434536 6.629357 7.389098 38 H 6.791228 10.867449 12.753030 8.032958 8.897642 39 H 7.147787 9.784885 9.800953 5.821007 7.526263 40 H 4.951750 7.404189 8.010561 3.646019 5.670972 41 H 6.606996 4.526621 2.591899 2.269937 3.819914 42 H 8.908641 4.516670 2.603249 6.013970 6.146459 43 H 7.395111 2.561450 4.521339 5.786959 5.452790 44 H 4.165024 2.323797 6.191372 3.374545 2.075560 45 H 3.536000 3.857017 6.798116 2.729777 2.050062 46 H 4.234187 4.669458 5.496280 2.654058 5.234704 47 H 3.474475 4.408110 6.599441 3.965870 5.997973 48 H 4.625955 3.486521 4.909778 3.387945 5.301406 6 7 8 9 10 6 N 0.000000 7 N 2.270398 0.000000 8 N 4.513325 6.514834 0.000000 9 N 9.277576 11.401750 7.655529 0.000000 10 C 1.325031 1.363675 5.819538 10.084906 0.000000 11 C 2.213960 1.325781 5.735494 11.448436 2.095525 12 C 2.452529 3.620447 3.404036 10.096393 3.492549 13 C 3.319237 4.463467 2.998401 10.059473 4.327973 14 C 4.646107 5.947994 2.487858 10.083567 5.774797 15 C 5.785111 7.008162 3.188761 10.401339 6.846557 16 C 4.766151 6.487455 1.306090 8.919237 6.044099 17 C 6.110905 8.105011 2.313793 7.779669 7.426967 18 C 5.327542 7.452602 1.386389 6.880514 6.641178 19 C 8.345292 10.522790 6.508614 1.164276 9.235153 20 C 5.722833 7.968458 2.472717 5.406892 6.960516 21 C 6.654702 8.906206 3.747863 4.842511 7.845795 22 C 7.379708 9.638526 4.895263 3.517873 8.469338 23 C 7.291220 9.526553 5.108969 2.596187 8.295951 24 C 6.448007 8.653030 4.265806 3.518671 7.459190 25 C 5.611689 7.836961 2.881555 4.844121 6.751293 26 C 4.038670 4.425534 4.460452 11.401952 4.686625 27 C 4.414405 4.567405 5.222825 11.577074 4.824822 28 C 5.498388 5.143617 6.572948 12.895952 5.668993 29 C 6.190839 5.577614 7.248460 13.987166 6.332190 30 C 5.929963 5.457517 6.725246 13.853433 6.227075 31 C 4.922100 4.898137 5.396868 12.627394 5.451648 32 H 2.103880 2.155296 6.445596 9.811543 1.081600 33 H 3.243147 2.150962 6.224359 12.385141 3.154475 34 H 3.284070 5.108247 1.946916 8.201868 4.448938 35 H 5.117596 6.162720 3.328818 10.977783 6.177477 36 H 6.981648 8.989205 3.357177 7.735030 8.279782 37 H 7.032264 9.226657 4.089274 5.644709 8.241731 38 H 8.217321 10.452232 5.853031 3.500806 9.274109 39 H 6.691008 8.798105 4.903245 3.502537 7.588851 40 H 5.180540 7.313173 2.534120 5.655960 6.301728 41 H 4.211736 4.654880 4.972483 10.776315 4.644237 42 H 7.136836 6.303032 8.320862 14.989637 7.155677 43 H 6.723997 6.110244 7.482657 14.763222 6.987178 44 H 3.280470 3.963472 4.101047 11.017894 4.132960 45 H 2.544758 4.197710 2.792093 9.262810 3.769229 46 H 5.693743 7.060187 3.014103 9.681493 6.746744 47 H 6.684208 7.989589 3.477787 10.573382 7.804553 48 H 6.125377 7.019613 4.197781 11.368112 7.046357 11 12 13 14 15 11 C 0.000000 12 C 2.537856 0.000000 13 C 3.432533 1.562884 0.000000 14 C 4.838955 2.559388 1.576449 0.000000 15 C 5.958708 3.943324 2.582148 1.543034 0.000000 16 C 5.497102 2.990770 2.542174 1.510920 2.493440 17 C 7.263808 4.824364 4.852042 3.934766 4.694122 18 C 6.742835 4.423841 4.306079 3.689196 4.368920 19 C 10.483955 9.018697 8.975120 8.951240 9.298793 20 C 7.470838 5.406943 5.320517 4.953844 5.502559 21 C 8.468780 6.463491 6.575718 6.172881 6.795032 22 C 9.356025 7.543744 7.643384 7.372886 7.913770 23 C 9.360701 7.728089 7.673971 7.572082 7.967054 24 C 8.467542 6.870661 6.632517 6.621431 6.903695 25 C 7.482533 5.668575 5.374234 5.256601 5.591314 26 C 3.365950 2.533812 1.531950 2.554479 3.017743 27 C 3.819453 3.608954 2.547173 3.641944 3.685499 28 C 4.481330 4.751331 3.823153 4.789599 4.675739 29 C 4.766143 5.112117 4.369407 5.147178 5.115120 30 C 4.404630 4.417821 3.863467 4.443417 4.654580 31 C 3.703442 3.128090 2.571850 3.145021 3.634233 32 H 3.139571 4.479930 5.250629 6.679331 7.697196 33 H 1.080517 2.872311 3.646774 4.917032 5.989023 34 H 4.461319 2.678542 1.935964 2.490045 3.093907 35 H 4.933712 2.749704 2.174872 1.092459 2.157938 36 H 8.176259 5.780971 5.910207 4.970392 5.692519 37 H 8.710256 6.624713 6.872511 6.341653 7.071119 38 H 10.194501 8.408808 8.607152 8.303873 8.890230 39 H 8.714955 7.318735 6.966746 7.093849 7.245286 40 H 6.928854 5.171640 4.651519 4.631758 4.824250 41 H 4.123298 3.853518 2.742819 3.884779 3.841304 42 H 5.596772 6.160051 5.452895 6.197051 6.077044 43 H 5.032125 5.095069 4.710442 5.115921 5.364311 44 H 2.720387 1.090399 2.194226 2.819234 4.240476 45 H 3.305041 1.090130 2.184196 2.748654 4.203155 46 H 6.159367 4.254311 2.808252 2.179011 1.092187 47 H 6.900879 4.732465 3.531444 2.177527 1.093010 48 H 5.944025 4.266059 2.849268 2.183144 1.092313 16 17 18 19 20 16 C 0.000000 17 C 2.446141 0.000000 18 C 2.240325 1.373214 0.000000 19 C 7.764488 6.629027 5.716241 0.000000 20 C 3.609960 2.541614 1.473697 4.242616 0.000000 21 C 4.741300 3.034982 2.509754 3.726784 1.406833 22 C 5.999632 4.416111 3.784326 2.458836 2.431339 23 C 6.349161 5.222060 4.284337 1.431911 2.810705 24 C 5.561124 4.958155 3.775784 2.458980 2.431495 25 C 4.174554 3.775753 2.495658 3.727854 1.406124 26 C 3.889991 6.286847 5.797458 10.346057 6.807270 27 C 4.901295 7.281432 6.599406 10.586311 7.418895 28 C 6.156019 8.574024 7.952815 11.925593 8.800393 29 C 6.608668 9.035146 8.600984 12.977100 9.599639 30 C 5.901084 8.261557 8.009331 12.792395 9.143646 31 C 4.558052 6.898801 6.654440 11.545945 7.811726 32 H 6.833904 8.038377 7.163554 9.054718 7.276399 33 H 5.770603 7.662025 7.279111 11.390059 8.155146 34 H 2.453204 4.218742 3.203558 7.139430 3.813476 35 H 2.123232 4.280115 4.347586 9.831816 5.720172 36 H 3.504361 1.079797 2.215841 6.624105 2.944833 37 H 4.849541 2.745214 2.735301 4.590811 2.165786 38 H 6.886744 5.076804 4.656649 2.681343 3.413572 39 H 6.200417 5.896948 4.644289 2.681905 3.413801 40 H 3.795908 4.048957 2.697318 4.599863 2.155296 41 H 4.922809 7.184219 6.327022 9.828770 6.960376 42 H 7.671908 10.100618 9.676503 13.995215 10.669397 43 H 6.543583 8.819082 8.707953 13.683927 9.917274 44 H 3.389582 5.160431 5.031275 9.923270 6.156638 45 H 2.580180 3.967717 3.577122 8.172039 4.521213 46 H 2.783140 4.824447 4.217540 8.616231 5.116005 47 H 2.696566 4.494727 4.407284 9.461746 5.596246 48 H 3.447984 5.726926 5.426323 10.281374 6.552750 21 22 23 24 25 21 C 0.000000 22 C 1.387755 0.000000 23 C 2.417962 1.406321 0.000000 24 C 2.795030 2.432123 1.405208 0.000000 25 C 2.419821 2.795245 2.418123 1.388933 0.000000 26 C 8.090025 9.132977 9.084148 7.965771 6.752147 27 C 8.760536 9.670821 9.422740 8.191238 7.103057 28 C 10.145316 11.056747 10.785308 9.532350 8.467640 29 C 10.908480 11.919416 11.774303 10.575872 9.429915 30 C 10.387191 11.497567 11.515138 10.411234 9.176680 31 C 9.029992 10.163231 10.241112 9.188985 7.923405 32 H 8.074572 8.533900 8.255534 7.469429 6.948958 33 H 9.175905 10.148825 10.215784 9.310260 8.245196 34 H 5.152449 6.045730 5.886158 4.757803 3.564424 35 H 6.828531 8.100265 8.429436 7.566016 6.187943 36 H 2.934609 4.259572 5.289142 5.301746 4.302823 37 H 1.084426 2.134140 3.394740 3.879243 3.408044 38 H 2.148578 1.084271 2.162078 3.414559 3.879495 39 H 3.879437 3.414813 2.161083 1.084412 2.149789 40 H 3.401690 3.878537 3.399598 2.143508 1.083311 41 H 8.319347 9.115315 8.735951 7.452597 6.465726 42 H 11.985156 12.985473 12.811857 11.593002 10.468566 43 H 11.114494 12.277129 12.377943 11.320036 10.052746 44 H 7.134492 8.294438 8.602399 7.813796 6.573110 45 H 5.477728 6.575805 6.863996 6.129416 4.936793 46 H 6.473641 7.463983 7.347572 6.189240 4.957241 47 H 6.792667 7.952505 8.114888 7.150958 5.836949 48 H 7.860149 8.966548 8.971703 7.857391 6.572395 26 27 28 29 30 26 C 0.000000 27 C 1.399569 0.000000 28 C 2.414868 1.389101 0.000000 29 C 2.837512 2.436830 1.388754 0.000000 30 C 2.453125 2.794207 2.386454 1.394488 0.000000 31 C 1.399364 2.384099 2.725399 2.400238 1.388057 32 H 5.650156 5.646141 6.462187 7.216653 7.220634 33 H 3.238848 3.797174 4.214291 4.188274 3.677711 34 H 3.210617 3.628261 5.015790 5.902043 5.657698 35 H 2.779429 4.058995 5.017222 5.077491 4.123162 36 H 7.340011 8.356749 9.644046 10.074385 9.256171 37 H 8.398175 9.208819 10.580162 11.230229 10.585195 38 H 10.113537 10.697019 12.085234 12.918508 12.450434 39 H 8.181961 8.223097 9.511203 10.647138 10.624063 40 H 5.927702 6.162173 7.504826 8.516524 8.355453 41 H 2.152285 1.081695 2.147864 3.409353 3.875748 42 H 3.921058 3.412586 2.151173 1.083759 2.167741 43 H 3.419236 3.877624 3.384518 2.167722 1.083989 44 H 2.762339 4.019264 4.961874 5.021444 4.081469 45 H 3.476447 4.508314 5.735946 6.163015 5.455924 46 H 3.342845 3.674645 4.752365 5.457225 5.238974 47 H 4.027171 4.748023 5.658411 5.979728 5.423912 48 H 2.687837 3.215643 3.949339 4.256041 3.864993 31 32 33 34 35 31 C 0.000000 32 H 6.484979 0.000000 33 H 3.161470 4.169273 0.000000 34 H 4.452983 5.078966 5.042246 0.000000 35 H 2.851526 7.157443 4.804145 3.492257 0.000000 36 H 7.895798 8.844315 8.576473 5.260374 5.223308 37 H 9.205539 8.537012 9.348786 5.685755 6.845283 38 H 11.100167 9.298835 10.988325 7.071102 8.969146 39 H 9.478100 7.508992 9.587030 5.035945 8.100672 40 H 7.160796 6.561813 7.658531 2.769511 5.645836 41 H 3.373544 5.321986 4.362068 3.192508 4.540741 42 H 3.394389 7.995049 4.952896 6.955508 6.083847 43 H 2.138625 8.002246 4.154338 6.577574 4.593583 44 H 2.831082 5.172364 2.674470 3.655336 2.564716 45 H 4.124544 4.622745 3.787737 2.566831 3.039693 46 H 4.264121 7.490403 6.344448 2.676936 3.066877 47 H 4.446590 8.654640 6.895134 3.901960 2.515542 48 H 3.082467 7.938470 5.820805 3.768558 2.478435 36 37 38 39 40 36 H 0.000000 37 H 2.309099 0.000000 38 H 4.716299 2.457030 0.000000 39 H 6.316148 4.963624 4.310763 0.000000 40 H 4.777314 4.305532 4.962796 2.471942 0.000000 41 H 8.260699 8.877667 10.163259 7.382315 5.479308 42 H 11.135866 12.312539 13.989935 11.623374 9.535207 43 H 9.764560 11.229556 13.198746 11.585382 9.273641 44 H 6.050263 7.154523 9.106012 8.321756 6.123489 45 H 4.872495 5.592083 7.399455 6.689424 4.612213 46 H 5.834757 6.906730 8.486789 6.415658 4.083983 47 H 5.384898 6.974619 8.877860 7.571579 5.187966 48 H 6.721711 8.137884 9.953497 8.123134 5.739698 41 42 43 44 45 41 H 0.000000 42 H 4.293453 0.000000 43 H 4.959284 2.527291 0.000000 44 H 4.506208 6.022136 4.556669 0.000000 45 H 4.587933 7.222037 6.105245 1.770841 0.000000 46 H 3.520518 6.409785 6.070814 4.785523 4.436466 47 H 4.920301 6.891730 6.000614 4.918845 4.847840 48 H 3.580961 5.150611 4.557647 4.433058 4.762075 46 47 48 46 H 0.000000 47 H 1.774700 0.000000 48 H 1.774521 1.770150 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): 0.2269048 0.0712298 0.0648082 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 3103.0604618305 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000733 0.000000 0.000084 Rot= 1.000000 0.000002 -0.000009 0.000017 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41158848. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3143 748. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2829 2708. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353235 A.U. after 6 cycles NFock= 6 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000003860 0.000002092 0.000001463 2 9 -0.000000294 0.000002152 -0.000000362 3 9 -0.000003889 0.000000121 0.000001275 4 8 -0.000000718 0.000001543 0.000008560 5 7 0.000005600 0.000001158 -0.000001826 6 7 -0.000003249 -0.000001610 0.000003215 7 7 0.000003302 0.000001839 -0.000002255 8 7 0.000007798 -0.000004267 0.000002811 9 7 0.000004451 -0.000006157 0.000001380 10 6 0.000001156 -0.000004368 -0.000001499 11 6 0.000005545 0.000001198 -0.000003161 12 6 -0.000000055 0.000001912 0.000002638 13 6 0.000001597 0.000001064 -0.000003413 14 6 -0.000007215 -0.000003441 -0.000001132 15 6 0.000002127 0.000000020 -0.000000098 16 6 -0.000013265 0.000006474 -0.000000648 17 6 0.000001026 0.000001748 0.000001333 18 6 -0.000000275 0.000001656 -0.000002482 19 6 -0.000006718 0.000001758 -0.000006325 20 6 -0.000000663 -0.000000573 -0.000000515 21 6 -0.000001311 0.000000500 0.000000143 22 6 0.000000296 -0.000001705 0.000004180 23 6 0.000001185 -0.000002851 -0.000001574 24 6 0.000003493 -0.000003833 -0.000001926 25 6 -0.000000662 0.000000189 -0.000001256 26 6 -0.000001232 0.000000732 0.000000852 27 6 -0.000003969 0.000002013 0.000001705 28 6 0.000005009 -0.000001572 -0.000004410 29 6 -0.000004629 0.000001042 0.000003214 30 6 -0.000001899 0.000002857 -0.000000693 31 6 0.000001608 0.000001669 0.000001253 32 1 0.000001379 -0.000003400 -0.000001300 33 1 0.000001246 -0.000001735 0.000002225 34 1 0.000002823 -0.000001461 -0.000006684 35 1 0.000000745 -0.000001161 0.000002495 36 1 -0.000000057 0.000002617 -0.000000321 37 1 0.000002227 -0.000001144 -0.000000164 38 1 0.000000769 -0.000000961 -0.000002212 39 1 -0.000002504 -0.000001776 -0.000001598 40 1 -0.000001618 -0.000001282 -0.000000102 41 1 -0.000000568 -0.000002234 -0.000000830 42 1 -0.000000979 0.000000719 0.000000085 43 1 0.000001270 0.000001424 0.000001037 44 1 0.000002844 -0.000000842 0.000004687 45 1 0.000003092 0.000000588 -0.000000754 46 1 -0.000004391 0.000001216 -0.000001018 47 1 -0.000001661 0.000003813 0.000001011 48 1 -0.000002630 0.000002258 0.000002998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013265 RMS 0.000002955 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 0.000007820 RMS 0.000001681 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -6.42D-09 DEPred=-4.63D-09 R= 1.39D+00 Trust test= 1.39D+00 RLast= 1.35D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00088 0.00231 0.00247 0.00409 0.00510 Eigenvalues --- 0.00799 0.00912 0.01227 0.01513 0.01574 Eigenvalues --- 0.01739 0.01811 0.01903 0.02007 0.02023 Eigenvalues --- 0.02082 0.02090 0.02114 0.02129 0.02130 Eigenvalues --- 0.02142 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02196 0.02214 0.02223 0.02229 0.02243 Eigenvalues --- 0.02297 0.02436 0.02453 0.03093 0.04332 Eigenvalues --- 0.04471 0.04749 0.05096 0.05415 0.05523 Eigenvalues --- 0.05623 0.05968 0.06516 0.06606 0.06727 Eigenvalues --- 0.07343 0.08366 0.08454 0.09756 0.12832 Eigenvalues --- 0.15726 0.15873 0.15930 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16004 0.16008 0.16009 Eigenvalues --- 0.16051 0.16078 0.16549 0.17561 0.18191 Eigenvalues --- 0.18919 0.19152 0.20989 0.21955 0.22158 Eigenvalues --- 0.22620 0.22872 0.23032 0.23587 0.23673 Eigenvalues --- 0.24086 0.24317 0.24605 0.24768 0.24968 Eigenvalues --- 0.25009 0.25179 0.25227 0.25777 0.26647 Eigenvalues --- 0.26823 0.28258 0.28821 0.29020 0.29841 Eigenvalues --- 0.31466 0.32240 0.34040 0.34447 0.34493 Eigenvalues --- 0.34567 0.34787 0.34928 0.35248 0.35344 Eigenvalues --- 0.35384 0.35397 0.35449 0.35478 0.35560 Eigenvalues --- 0.35675 0.35835 0.35917 0.36055 0.36919 Eigenvalues --- 0.38239 0.39436 0.40814 0.41193 0.41870 Eigenvalues --- 0.42427 0.43526 0.44798 0.45130 0.45851 Eigenvalues --- 0.46023 0.46220 0.46330 0.46794 0.47372 Eigenvalues --- 0.47552 0.48300 0.49001 0.49801 0.50925 Eigenvalues --- 0.51773 0.52805 0.54178 0.55357 0.58416 Eigenvalues --- 0.62622 0.66045 1.26967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.31609567D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39620 -0.03612 -0.30056 -0.22485 0.16533 Iteration 1 RMS(Cart)= 0.00038164 RMS(Int)= 0.00000005 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 3.31218 0.00000 -0.00001 0.00000 -0.00001 3.31217 R2 3.26294 0.00000 0.00001 -0.00001 0.00000 3.26294 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57753 R4 2.55681 0.00000 0.00000 0.00000 0.00000 2.55681 R5 2.67193 0.00000 0.00000 0.00001 0.00000 2.67193 R6 1.84905 -0.00001 0.00001 -0.00001 0.00000 1.84905 R7 2.57355 0.00000 0.00000 -0.00001 -0.00001 2.57354 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74861 0.00000 -0.00001 0.00000 -0.00001 2.74860 R10 2.50395 0.00000 0.00001 0.00000 0.00001 2.50395 R11 2.57697 0.00000 -0.00001 0.00000 -0.00001 2.57696 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46815 0.00001 0.00000 0.00000 0.00000 2.46816 R14 2.61990 0.00000 0.00001 0.00000 0.00001 2.61991 R15 2.20016 0.00001 0.00000 0.00000 0.00000 2.20017 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95342 0.00000 0.00000 0.00000 0.00000 2.95342 R19 2.06056 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R21 2.97906 0.00001 -0.00001 0.00000 -0.00001 2.97904 R22 2.89497 0.00000 0.00001 0.00000 0.00001 2.89498 R23 2.91591 0.00000 0.00001 0.00000 0.00001 2.91592 R24 2.85522 0.00000 0.00001 0.00000 0.00000 2.85523 R25 2.06445 0.00000 0.00000 0.00000 -0.00001 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 -0.00001 0.00000 -0.00001 2.06548 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59500 0.00000 0.00000 0.00000 0.00000 2.59500 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04052 R31 2.78488 0.00000 0.00000 0.00000 0.00000 2.78488 R32 2.70592 0.00000 0.00000 0.00000 -0.00001 2.70591 R33 2.65853 0.00000 0.00001 0.00000 0.00001 2.65854 R34 2.65719 0.00000 0.00001 0.00000 0.00000 2.65719 R35 2.62248 0.00000 -0.00001 0.00000 -0.00001 2.62247 R36 2.04927 0.00000 0.00000 0.00000 -0.00001 2.04926 R37 2.65756 0.00000 0.00001 0.00000 0.00001 2.65757 R38 2.04898 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65546 0.00000 0.00000 0.00000 0.00000 2.65546 R40 2.62470 0.00000 0.00000 0.00000 0.00000 2.62470 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04716 0.00000 -0.00001 0.00000 -0.00001 2.04716 R43 2.64480 0.00000 -0.00001 0.00000 -0.00001 2.64480 R44 2.64441 0.00000 0.00001 0.00000 0.00001 2.64442 R45 2.62502 0.00000 0.00001 0.00000 0.00001 2.62503 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62436 0.00000 0.00000 0.00000 0.00000 2.62436 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62305 0.00000 -0.00001 0.00000 -0.00001 2.62304 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86085 0.00001 -0.00002 0.00003 0.00001 1.86086 A3 1.90943 0.00000 0.00000 0.00001 0.00001 1.90944 A4 2.11309 -0.00001 0.00002 -0.00002 0.00000 2.11310 A5 2.26052 0.00000 -0.00002 0.00001 -0.00001 2.26051 A6 1.78745 0.00000 0.00001 -0.00002 -0.00001 1.78744 A7 1.78650 0.00000 0.00001 -0.00001 0.00000 1.78650 A8 1.96506 0.00000 0.00000 0.00000 0.00000 1.96506 A9 2.01083 0.00000 -0.00001 0.00002 0.00001 2.01084 A10 2.12185 0.00000 -0.00001 -0.00001 -0.00002 2.12183 A11 2.15048 0.00000 0.00002 -0.00001 0.00001 2.15049 A12 1.93057 0.00000 -0.00001 0.00000 0.00000 1.93056 A13 2.14593 0.00000 0.00002 0.00000 0.00002 2.14594 A14 2.20664 0.00000 -0.00001 0.00000 -0.00001 2.20662 A15 1.97770 0.00000 0.00000 -0.00002 -0.00002 1.97769 A16 1.89266 0.00000 0.00001 0.00002 0.00003 1.89269 A17 1.85816 0.00000 0.00001 -0.00002 -0.00001 1.85815 A18 1.92528 0.00000 0.00001 0.00002 0.00003 1.92531 A19 1.91184 0.00000 -0.00002 0.00000 -0.00002 1.91182 A20 1.89554 0.00000 -0.00001 0.00000 -0.00001 1.89553 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0.00000 0.00000 -0.00086 D123 -0.00355 0.00000 0.00000 0.00000 0.00000 -0.00355 D124 3.14018 0.00000 0.00000 0.00000 0.00001 3.14018 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.002452 0.000006 NO RMS Displacement 0.000382 0.000004 NO Predicted change in Energy=-4.237641D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977665 7.979863 6.708306 2 9 0 -1.991584 10.824236 2.785712 3 9 0 2.386927 9.339023 -0.084653 4 8 0 1.104497 8.426993 4.468994 5 7 0 1.121243 11.245779 5.076611 6 7 0 2.163886 10.971083 5.908539 7 7 0 2.663877 12.728015 4.560234 8 7 0 -0.490421 7.369526 6.504989 9 7 0 3.757295 4.164503 12.008781 10 6 0 3.056846 11.884882 5.557376 11 6 0 1.442240 12.292446 4.285315 12 6 0 -0.095347 10.449291 5.109499 13 6 0 -0.041974 9.199572 4.172502 14 6 0 -1.346530 8.339158 4.379849 15 6 0 -1.371548 7.106642 3.451816 16 6 0 -1.471190 7.889738 5.816987 17 6 0 -2.190692 7.269305 8.071088 18 6 0 -0.870263 7.016975 7.790881 19 6 0 2.974300 4.649347 11.296469 20 6 0 0.118053 6.415072 8.703420 21 6 0 -0.127176 6.323798 10.085710 22 6 0 0.802026 5.744163 10.938033 23 6 0 2.010849 5.245296 10.420704 24 6 0 2.270989 5.337182 9.042847 25 6 0 1.332055 5.916226 8.198900 26 6 0 0.079816 9.647034 2.712422 27 6 0 1.193312 9.283367 1.946488 28 6 0 1.297310 9.707476 0.627803 29 6 0 0.329020 10.492170 0.015183 30 6 0 -0.786407 10.862594 0.765656 31 6 0 -0.887765 10.438483 2.083437 32 1 0 4.021691 11.949373 6.041908 33 1 0 0.766789 12.699881 3.546887 34 1 0 0.930042 7.983992 5.323821 35 1 0 -2.204805 8.972777 4.144575 36 1 0 -2.741342 7.064124 8.976982 37 1 0 -1.044408 6.722634 10.504742 38 1 0 0.602562 5.682163 12.001993 39 1 0 3.202309 4.953022 8.641579 40 1 0 1.531490 5.978594 7.135936 41 1 0 1.970267 8.671699 2.384971 42 1 0 0.446166 10.802544 -1.016552 43 1 0 -1.575839 11.473518 0.343045 44 1 0 -0.934716 11.090236 4.838177 45 1 0 -0.224730 10.125355 6.142314 46 1 0 -0.492219 6.482312 3.624623 47 1 0 -2.266637 6.508805 3.641737 48 1 0 -1.381960 7.412746 2.403324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944649 0.000000 3 F 8.761875 5.442078 0.000000 4 O 4.677445 4.262151 4.817897 0.000000 5 N 5.489051 3.887880 5.645912 2.883580 0.000000 6 N 6.001881 5.200149 6.215442 3.109178 1.361861 7 N 7.680244 5.333537 5.756470 4.575891 2.200770 8 N 2.569092 5.293537 7.455296 2.794150 4.434305 9 N 9.381455 12.746240 13.225154 9.058396 10.254180 10 C 7.279363 5.856085 6.225968 4.117431 2.094312 11 C 6.633613 4.024375 5.358336 3.884526 1.350815 12 C 4.118497 3.022629 5.862899 2.437121 1.454499 13 C 4.066482 2.892005 4.903302 1.413924 2.521398 14 C 2.865555 3.022081 5.905100 2.454220 3.876058 15 C 3.734548 3.827354 5.622835 2.984757 5.097687 16 C 1.752723 4.250966 7.198254 2.956331 4.304866 17 C 1.726672 6.372784 9.578854 5.017329 5.978976 18 C 2.557394 6.387825 8.833189 4.113728 5.405195 19 C 8.220066 11.628510 12.323474 8.023789 9.253830 20 C 4.001565 7.675322 9.535592 4.790748 6.123387 21 C 4.719608 8.776100 10.901769 6.122740 7.132707 22 C 6.097131 10.003586 11.701903 7.009817 8.045243 23 C 6.793014 10.268259 11.281071 6.809370 8.084337 24 C 6.323150 9.350349 9.966917 5.641610 7.208638 25 C 5.005413 8.027313 9.024719 4.501992 6.180394 26 C 5.300447 2.383668 3.638854 2.371500 3.038082 27 C 6.463056 3.636226 2.356554 2.665390 3.695122 28 C 7.631027 4.089076 1.353003 4.053586 4.710548 29 C 7.876785 3.629229 2.361079 4.970186 5.178185 30 C 6.958940 2.352563 3.621373 4.818961 4.729725 31 C 5.639318 1.363969 4.078362 3.702173 3.694175 32 H 8.074162 6.930240 6.857196 4.836450 3.136788 33 H 6.803975 3.421411 5.206563 4.384279 2.140118 34 H 4.145719 4.800508 5.762831 0.978475 3.276725 35 H 2.855855 2.306485 6.253360 3.369659 4.134951 36 H 2.457909 7.282335 10.657745 6.080283 6.900630 37 H 4.441964 8.792253 11.434809 6.629698 7.390094 38 H 6.791214 10.867859 12.753181 8.033188 8.898527 39 H 7.147824 9.784623 9.800458 5.820632 7.525863 40 H 4.951810 7.403833 8.010067 3.645485 5.670305 41 H 6.606958 4.526619 2.591905 2.269932 3.819903 42 H 8.908624 4.516670 2.603245 6.013972 6.146448 43 H 7.395085 2.561452 4.521339 5.786966 5.452776 44 H 4.164786 2.323863 6.191471 3.374544 2.075575 45 H 3.535836 3.857069 6.798102 2.729703 2.050053 46 H 4.234289 4.669493 5.496272 2.654100 5.234706 47 H 3.474682 4.408103 6.599377 3.965898 5.997960 48 H 4.626096 3.486563 4.909692 3.387943 5.301380 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513570 6.514988 0.000000 9 N 9.278008 11.402199 7.655520 0.000000 10 C 1.325036 1.363668 5.819751 10.085410 0.000000 11 C 2.213963 1.325782 5.735615 11.448793 2.095519 12 C 2.452522 3.620441 3.404178 10.096608 3.492540 13 C 3.319322 4.463393 2.998445 10.059505 4.327984 14 C 4.646175 5.947938 2.487837 10.083520 5.774811 15 C 5.785212 7.008072 3.188629 10.401098 6.846577 16 C 4.766219 6.487459 1.306091 8.919234 6.044144 17 C 6.110821 8.104964 2.313792 7.779701 7.426907 18 C 5.327686 7.452731 1.386394 6.880521 6.641328 19 C 8.345712 10.523217 6.508606 1.164277 9.235636 20 C 5.723114 7.968718 2.472716 5.406898 6.960813 21 C 6.655448 8.907012 3.747940 4.842506 7.846620 22 C 7.380458 9.639346 4.895314 3.517874 8.470189 23 C 7.291617 9.526942 5.108965 2.596185 8.296394 24 C 6.447961 8.652895 4.265739 3.518671 7.459118 25 C 5.611531 7.836716 2.881464 4.844121 6.751104 26 C 4.038764 4.425406 4.460468 11.401941 4.686622 27 C 4.414550 4.567257 5.222804 11.576982 4.824847 28 C 5.498529 5.143459 6.572922 12.895841 5.669016 29 C 6.190940 5.577459 7.248446 13.987094 6.332186 30 C 5.930029 5.457387 6.725257 13.853429 6.227058 31 C 4.922158 4.898024 5.396897 12.627424 5.451631 32 H 2.103872 2.155296 6.445820 9.812119 1.081599 33 H 3.243150 2.150954 6.224438 12.385453 3.154465 34 H 3.284354 5.108327 1.946905 8.201862 4.449133 35 H 5.117642 6.162682 3.328825 10.977789 6.177485 36 H 6.981471 8.989088 3.357181 7.735107 8.279637 37 H 7.033318 9.227847 4.089425 5.644689 8.242907 38 H 8.218309 10.453365 5.853107 3.500811 9.275253 39 H 6.690657 8.797602 4.903138 3.502545 7.588422 40 H 5.179901 7.312402 2.533951 5.655948 6.301015 41 H 4.211910 4.654735 4.972443 10.776177 4.644281 42 H 7.136936 6.302874 8.320841 14.989545 7.155672 43 H 6.724040 6.110126 7.482676 14.763245 6.987148 44 H 3.280428 3.963514 4.101139 11.018089 4.132950 45 H 2.544680 4.197721 2.792260 9.263029 3.769194 46 H 5.693877 7.060107 3.013911 9.681152 6.746788 47 H 6.684299 7.989504 3.477642 10.573123 7.804572 48 H 6.125465 7.019482 4.197662 11.367841 7.046349 11 12 13 14 15 11 C 0.000000 12 C 2.537848 0.000000 13 C 3.432417 1.562885 0.000000 14 C 4.838870 2.559396 1.576443 0.000000 15 C 5.958581 3.943336 2.582152 1.543038 0.000000 16 C 5.497084 2.990785 2.542175 1.510922 2.493432 17 C 7.263761 4.824292 4.851999 3.934774 4.694159 18 C 6.742941 4.423923 4.306096 3.689192 4.368845 19 C 10.484296 9.018907 8.975153 8.951197 9.298563 20 C 7.471055 5.407100 5.320552 4.953825 5.502411 21 C 8.469499 6.464006 6.575969 6.172953 6.794840 22 C 9.356738 7.544224 7.643599 7.372928 7.913546 23 C 9.361017 7.728293 7.674009 7.572048 7.966844 24 C 8.467387 6.870548 6.632354 6.621319 6.903527 25 C 7.482278 5.668382 5.374031 5.256479 5.591186 26 C 3.365768 2.533826 1.531955 2.554469 3.017739 27 C 3.819246 3.608969 2.547173 3.641919 3.685465 28 C 4.481123 4.751355 3.823158 4.789575 4.675702 29 C 4.765950 5.112140 4.369410 5.147158 5.115093 30 C 4.404469 4.417845 3.863473 4.443406 4.654570 31 C 3.703292 3.128113 2.571858 3.145018 3.634236 32 H 3.139568 4.479915 5.250663 6.679363 7.697249 33 H 1.080515 2.872314 3.646595 4.916894 5.988810 34 H 4.461347 2.678629 1.935972 2.489981 3.093777 35 H 4.933654 2.749724 2.174868 1.092456 2.157936 36 H 8.176151 5.780836 5.910140 4.970397 5.692591 37 H 8.711344 6.625507 6.872945 6.341825 7.070944 38 H 10.195491 8.409463 8.607470 8.303955 8.889982 39 H 8.714472 7.318408 6.966435 7.093673 7.245128 40 H 6.928112 5.171090 4.651068 4.631553 4.824195 41 H 4.123097 3.853524 2.742815 3.884748 3.841262 42 H 5.596585 6.160075 5.452897 6.197029 6.077014 43 H 5.031991 5.095094 4.710447 5.115914 5.364308 44 H 2.720457 1.090397 2.194247 2.819234 4.240499 45 H 3.305075 1.090129 2.184178 2.748675 4.203164 46 H 6.159245 4.254325 2.808272 2.179011 1.092186 47 H 6.900759 4.732468 3.531439 2.177521 1.093007 48 H 5.943859 4.266070 2.849263 2.183150 1.092312 16 17 18 19 20 16 C 0.000000 17 C 2.446138 0.000000 18 C 2.240331 1.373214 0.000000 19 C 7.764486 6.629057 5.716247 0.000000 20 C 3.609962 2.541625 1.473698 4.242621 0.000000 21 C 4.741364 3.034927 2.509764 3.726779 1.406838 22 C 5.999676 4.416082 3.784332 2.458836 2.431343 23 C 6.349163 5.222092 4.284346 1.431907 2.810714 24 C 5.561081 4.958226 3.775790 2.458979 2.431500 25 C 4.174499 3.775832 2.495663 3.727852 1.406126 26 C 3.889991 6.286820 5.797465 10.346051 6.807282 27 C 4.901279 7.281391 6.599379 10.586227 7.418857 28 C 6.156005 8.573991 7.952789 11.925494 8.800350 29 C 6.608656 9.035121 8.600973 12.977037 9.599620 30 C 5.901081 8.261543 8.009345 12.792396 9.143665 31 C 4.558057 6.898788 6.654467 11.545978 7.811766 32 H 6.833957 8.038303 7.163705 9.055265 7.276712 33 H 5.770561 7.662000 7.279206 11.390357 8.155337 34 H 2.453163 4.218677 3.203530 7.139424 3.813466 35 H 2.123235 4.280131 4.347609 9.831824 5.720191 36 H 3.504353 1.079795 2.215850 6.624178 2.944867 37 H 4.849672 2.745084 2.735326 4.590791 2.165796 38 H 6.886809 5.076741 4.656652 2.681346 3.413574 39 H 6.200339 5.897040 4.644290 2.681911 3.413802 40 H 3.795811 4.049084 2.697333 4.599851 2.155301 41 H 4.922787 7.184164 6.326973 9.828642 6.960306 42 H 7.671894 10.100595 9.676487 13.995135 10.669369 43 H 6.543583 8.819076 8.707977 13.683953 9.917309 44 H 3.389551 5.160300 5.031308 9.923457 6.156751 45 H 2.580209 3.967644 3.577221 8.172257 4.521390 46 H 2.783109 4.824440 4.217403 8.615901 5.115773 47 H 2.696559 4.494806 4.407209 9.461497 5.596085 48 H 3.447982 5.726969 5.426254 10.281119 6.552603 21 22 23 24 25 21 C 0.000000 22 C 1.387749 0.000000 23 C 2.417962 1.406326 0.000000 24 C 2.795026 2.432122 1.405206 0.000000 25 C 2.419818 2.795243 2.418123 1.388933 0.000000 26 C 8.090248 9.133162 9.084150 7.965572 6.751923 27 C 8.760689 9.670933 9.422670 8.190975 7.102785 28 C 10.145464 11.056853 10.785225 9.532076 8.467367 29 C 10.908664 11.919561 11.774255 10.575625 9.429664 30 C 10.387428 11.497770 11.515148 10.411040 9.176468 31 C 9.030254 10.163459 10.241151 9.188818 7.923213 32 H 8.075428 8.534806 8.256027 7.469382 6.948786 33 H 9.176590 10.149497 10.216059 9.310076 8.244922 34 H 5.152624 6.045874 5.886154 4.757614 3.564176 35 H 6.828668 8.100373 8.429451 7.565933 6.187846 36 H 2.934488 4.259515 5.289214 5.301898 4.302981 37 H 1.084423 2.134119 3.394729 3.879236 3.408046 38 H 2.148571 1.084270 2.162083 3.414558 3.879493 39 H 3.879434 3.414815 2.161084 1.084413 2.149784 40 H 3.401691 3.878532 3.399589 2.143496 1.083308 41 H 8.319452 9.115378 8.735839 7.452298 6.465425 42 H 11.985329 12.985606 12.811794 11.592742 10.468308 43 H 11.114754 12.277358 12.377976 11.319861 10.052552 44 H 7.134960 8.294878 8.602573 7.813669 6.572906 45 H 5.478296 6.576321 6.864212 6.129299 4.936588 46 H 6.473332 7.463638 7.347263 6.189006 4.957060 47 H 6.792371 7.952188 8.114662 7.150856 5.836906 48 H 7.859984 8.966338 8.971475 7.857179 6.572226 26 27 28 29 30 26 C 0.000000 27 C 1.399565 0.000000 28 C 2.414866 1.389105 0.000000 29 C 2.837509 2.436830 1.388752 0.000000 30 C 2.453127 2.794210 2.386456 1.394489 0.000000 31 C 1.399367 2.384100 2.725398 2.400234 1.388053 32 H 5.650187 5.646219 6.462266 7.216694 7.220646 33 H 3.238540 3.796811 4.213904 4.187907 3.677402 34 H 3.210607 3.628232 5.015762 5.902018 5.657687 35 H 2.779420 4.058972 5.017198 5.077470 4.123149 36 H 7.339963 8.356697 9.644003 10.074346 9.256134 37 H 8.398586 9.209151 10.580494 11.230608 10.585634 38 H 10.113832 10.697236 12.085447 12.918770 12.450759 39 H 8.181601 8.222664 9.510755 10.646720 10.623703 40 H 5.927249 6.161677 7.504345 8.516068 8.355033 41 H 2.152280 1.081695 2.147870 3.409355 3.875752 42 H 3.921055 3.412585 2.151168 1.083759 2.167742 43 H 3.419238 3.877627 3.384520 2.167724 1.083988 44 H 2.762416 4.019347 4.961976 5.021552 4.081574 45 H 3.476448 4.508297 5.735944 6.163028 5.455956 46 H 3.342872 3.674651 4.752370 5.457238 5.238999 47 H 4.027152 4.747980 5.658358 5.979676 5.423874 48 H 2.687819 3.215578 3.949271 4.255998 3.864983 31 32 33 34 35 31 C 0.000000 32 H 6.484986 0.000000 33 H 3.161195 4.169266 0.000000 34 H 4.452981 5.079192 5.042197 0.000000 35 H 2.851522 7.157461 4.804051 3.492217 0.000000 36 H 7.895758 8.844147 8.576402 5.260304 5.223311 37 H 9.206001 8.538212 9.349848 5.686073 6.845538 38 H 11.100514 9.300053 10.989275 7.071326 8.969307 39 H 9.477775 7.508569 9.586525 5.035622 8.100515 40 H 7.160388 6.561113 7.657789 2.768957 5.645641 41 H 3.373544 5.322093 4.361727 3.192468 4.540714 42 H 3.394385 7.995089 4.952541 6.955480 6.083825 43 H 2.138623 8.002238 4.154092 6.577565 4.593576 44 H 2.831180 5.172336 2.674604 3.655396 2.564730 45 H 4.124578 4.622685 3.787814 2.566878 3.039752 46 H 4.264152 7.490488 6.344234 2.676778 3.066873 47 H 4.446567 8.654691 6.894932 3.901838 2.515517 48 H 3.082473 7.938496 5.820537 3.768418 2.478452 36 37 38 39 40 36 H 0.000000 37 H 2.308734 0.000000 38 H 4.716164 2.457000 0.000000 39 H 6.316346 4.963618 4.310767 0.000000 40 H 4.777542 4.305543 4.962791 2.471921 0.000000 41 H 8.260639 8.877939 10.163418 7.381844 5.478778 42 H 11.135830 12.312908 13.990186 11.622940 9.534752 43 H 9.764529 11.230023 13.199103 11.585043 9.273244 44 H 6.050056 7.155273 9.106632 8.321432 6.122969 45 H 4.872352 5.592957 7.400150 6.689092 4.611639 46 H 5.834793 6.906425 8.486408 6.415459 4.083926 47 H 5.385031 6.974268 8.877473 7.571542 5.188094 48 H 6.721788 8.137762 9.953276 8.122905 5.739565 41 42 43 44 45 41 H 0.000000 42 H 4.293454 0.000000 43 H 4.959287 2.527294 0.000000 44 H 4.506270 6.022247 4.556771 0.000000 45 H 4.587892 7.222053 6.105289 1.770832 0.000000 46 H 3.520510 6.409795 6.070842 4.785549 4.436449 47 H 4.920257 6.891673 6.000579 4.918840 4.847855 48 H 3.580883 5.150566 4.557654 4.433110 4.762087 46 47 48 46 H 0.000000 47 H 1.774698 0.000000 48 H 1.774519 1.770150 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): 0.2269056 0.0712285 0.0648082 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 3103.0619935924 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000726 0.000015 0.000083 Rot= 1.000000 0.000002 -0.000009 0.000016 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3665 730. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3677. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2735 2670. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353235 A.U. after 6 cycles NFock= 6 Conv=0.56D-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 0.000003270 0.000003208 0.000001303 2 9 0.000000684 0.000001642 -0.000000712 3 9 -0.000003164 -0.000000042 0.000000654 4 8 -0.000002655 -0.000000975 0.000007735 5 7 -0.000000718 0.000006863 -0.000003724 6 7 0.000002652 -0.000001092 -0.000003092 7 7 0.000003288 0.000001021 -0.000004960 8 7 0.000004518 -0.000004163 0.000006260 9 7 0.000003466 -0.000005697 0.000000714 10 6 0.000001449 -0.000006713 0.000008466 11 6 0.000007786 0.000000424 -0.000001469 12 6 -0.000001805 -0.000003414 0.000004548 13 6 0.000003952 0.000003690 -0.000005612 14 6 -0.000011250 -0.000008355 0.000000016 15 6 0.000003834 0.000002984 0.000001017 16 6 -0.000006603 0.000007508 -0.000001604 17 6 -0.000000911 0.000001423 -0.000001035 18 6 0.000002649 0.000002183 -0.000004634 19 6 -0.000004360 0.000000612 -0.000004781 20 6 -0.000000256 -0.000000909 0.000000959 21 6 -0.000001192 0.000001222 -0.000002790 22 6 0.000003960 -0.000003330 0.000003321 23 6 -0.000001576 -0.000001804 -0.000000982 24 6 0.000003618 -0.000004114 -0.000001145 25 6 -0.000002337 0.000000014 -0.000000081 26 6 -0.000004922 0.000001051 0.000001926 27 6 -0.000002472 0.000002524 -0.000000808 28 6 0.000004847 -0.000002163 -0.000001042 29 6 -0.000005389 0.000001211 0.000002287 30 6 -0.000000135 0.000002548 -0.000002124 31 6 0.000001314 0.000000857 0.000005920 32 1 0.000002660 -0.000002195 -0.000001829 33 1 -0.000000530 -0.000002024 0.000002007 34 1 0.000003138 0.000000381 -0.000006326 35 1 0.000000335 0.000000648 0.000002193 36 1 -0.000000087 0.000002160 0.000000004 37 1 0.000001434 -0.000000520 -0.000000068 38 1 0.000001033 -0.000001184 -0.000001902 39 1 -0.000002491 -0.000001938 -0.000001149 40 1 -0.000002144 -0.000000795 -0.000000993 41 1 -0.000000462 -0.000002268 -0.000001404 42 1 -0.000001188 0.000000986 -0.000000272 43 1 0.000000853 0.000001766 0.000000705 44 1 0.000002629 0.000000204 0.000001683 45 1 0.000003284 0.000001216 0.000000405 46 1 -0.000004073 0.000000379 -0.000001263 47 1 -0.000002961 0.000002374 0.000001029 48 1 -0.000002973 0.000002597 0.000002650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011250 RMS 0.000003201 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 0.000007434 RMS 0.000001664 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= -5.75D-09 DEPred=-4.24D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 1.69D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00086 0.00216 0.00231 0.00396 0.00437 Eigenvalues --- 0.00801 0.00915 0.01240 0.01531 0.01573 Eigenvalues --- 0.01739 0.01814 0.01938 0.02006 0.02024 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02130 Eigenvalues --- 0.02138 0.02161 0.02165 0.02170 0.02188 Eigenvalues --- 0.02196 0.02215 0.02228 0.02240 0.02261 Eigenvalues --- 0.02330 0.02439 0.02476 0.03102 0.04339 Eigenvalues --- 0.04481 0.04768 0.05095 0.05425 0.05519 Eigenvalues --- 0.05621 0.06005 0.06602 0.06667 0.06834 Eigenvalues --- 0.07352 0.08359 0.08393 0.09755 0.12900 Eigenvalues --- 0.15737 0.15913 0.15948 0.15999 0.15999 Eigenvalues --- 0.16000 0.16002 0.16005 0.16007 0.16024 Eigenvalues --- 0.16031 0.16119 0.16636 0.17542 0.18198 Eigenvalues --- 0.18920 0.19077 0.21459 0.21964 0.22115 Eigenvalues --- 0.22520 0.22879 0.23009 0.23627 0.23698 Eigenvalues --- 0.24035 0.24472 0.24712 0.24826 0.24979 Eigenvalues --- 0.25014 0.25242 0.25585 0.25778 0.26681 Eigenvalues --- 0.26923 0.28277 0.28845 0.29128 0.30509 Eigenvalues --- 0.31340 0.32307 0.34055 0.34469 0.34507 Eigenvalues --- 0.34644 0.34846 0.34933 0.35203 0.35353 Eigenvalues --- 0.35387 0.35406 0.35456 0.35483 0.35607 Eigenvalues --- 0.35664 0.35848 0.35938 0.36167 0.37159 Eigenvalues --- 0.38105 0.38757 0.40651 0.41214 0.41872 Eigenvalues --- 0.42426 0.43429 0.44794 0.45167 0.45846 Eigenvalues --- 0.46051 0.46236 0.46555 0.46771 0.47368 Eigenvalues --- 0.47458 0.48445 0.49521 0.50018 0.50843 Eigenvalues --- 0.51790 0.52902 0.54216 0.55958 0.59526 Eigenvalues --- 0.62772 0.65308 1.26218 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.14962694D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.41047 -0.22900 -0.33015 0.02617 0.12252 Iteration 1 RMS(Cart)= 0.00026831 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31217 0.00000 -0.00001 -0.00001 -0.00002 3.31215 R2 3.26294 0.00000 0.00000 -0.00001 -0.00001 3.26293 R3 2.57753 0.00000 0.00000 0.00000 0.00000 2.57753 R4 2.55681 0.00000 0.00000 0.00000 -0.00001 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84905 -0.00001 0.00000 -0.00001 -0.00001 1.84904 R7 2.57354 0.00000 -0.00001 0.00000 0.00000 2.57354 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74860 0.00000 0.00000 0.00001 0.00001 2.74861 R10 2.50395 0.00000 0.00000 0.00000 0.00000 2.50396 R11 2.57696 0.00001 0.00000 0.00000 0.00000 2.57696 R12 2.50536 0.00000 0.00000 0.00000 0.00001 2.50537 R13 2.46816 0.00001 0.00001 0.00000 0.00001 2.46816 R14 2.61991 0.00000 0.00000 0.00000 0.00000 2.61991 R15 2.20017 0.00001 0.00000 0.00000 0.00000 2.20017 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04393 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95342 0.00000 0.00000 0.00000 0.00001 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06005 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97904 0.00001 0.00000 0.00002 0.00001 2.97906 R22 2.89498 0.00000 0.00000 0.00000 0.00000 2.89498 R23 2.91592 0.00000 0.00000 0.00000 0.00000 2.91592 R24 2.85523 0.00000 0.00000 -0.00001 -0.00001 2.85522 R25 2.06444 0.00000 0.00000 0.00000 -0.00001 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59500 0.00000 0.00000 0.00000 0.00000 2.59500 R30 2.04052 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78488 0.00000 0.00000 0.00001 0.00001 2.78489 R32 2.70591 0.00000 0.00000 0.00000 -0.00001 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 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0.00589 D86 3.13867 0.00000 0.00000 0.00000 0.00000 3.13868 D87 -3.11860 0.00000 -0.00002 -0.00002 -0.00004 -3.11864 D88 0.01417 0.00000 -0.00001 -0.00001 -0.00003 0.01415 D89 3.13886 0.00000 0.00000 0.00000 0.00000 3.13885 D90 0.00035 0.00000 0.00000 0.00000 -0.00001 0.00034 D91 0.00606 0.00000 -0.00001 -0.00001 -0.00002 0.00604 D92 -3.13245 0.00000 -0.00001 -0.00001 -0.00002 -3.13247 D93 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D94 0.00332 0.00000 0.00000 0.00000 0.00000 0.00332 D95 -0.00328 0.00000 0.00001 0.00001 0.00001 -0.00326 D96 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D99 3.13806 0.00000 0.00000 0.00000 0.00001 3.13807 D100 0.00515 0.00000 0.00000 0.00000 0.00001 0.00515 D101 -3.13016 0.00000 0.00000 0.00000 0.00000 -3.13016 D102 0.01192 0.00000 0.00000 0.00001 0.00001 0.01194 D103 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00003 D104 -3.14107 0.00000 0.00001 0.00000 0.00001 -3.14106 D105 -0.00866 0.00000 0.00001 -0.00002 -0.00001 -0.00867 D106 3.13077 0.00000 0.00000 0.00000 0.00000 3.13077 D107 -3.13861 0.00000 0.00000 -0.00001 -0.00001 -3.13861 D108 0.00082 0.00000 -0.00001 0.00001 0.00000 0.00082 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00085 D111 -0.00121 0.00000 -0.00001 0.00000 -0.00001 -0.00122 D112 3.14025 0.00000 0.00000 -0.00001 -0.00002 3.14023 D113 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00081 0.00000 -0.00001 0.00001 0.00001 0.00082 D116 -3.14092 0.00000 0.00000 0.00001 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00003 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00073 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13860 0.00000 -0.00001 0.00001 0.00001 3.13861 D122 -0.00086 0.00000 0.00000 -0.00001 0.00000 -0.00086 D123 -0.00355 0.00000 0.00000 0.00001 0.00001 -0.00354 D124 3.14018 0.00000 0.00001 -0.00001 0.00000 3.14018 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001492 0.000006 NO RMS Displacement 0.000268 0.000004 NO Predicted change in Energy=-2.249444D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977530 7.980324 6.708505 2 9 0 -1.991665 10.824155 2.785579 3 9 0 2.386929 9.338911 -0.084643 4 8 0 1.104535 8.427205 4.469078 5 7 0 1.121189 11.245939 5.076548 6 7 0 2.163673 10.971404 5.908726 7 7 0 2.663978 12.727989 4.560096 8 7 0 -0.490402 7.369561 6.505040 9 7 0 3.757237 4.164079 12.008619 10 6 0 3.056728 11.885096 5.557527 11 6 0 1.442381 12.292386 4.285039 12 6 0 -0.095417 10.449468 5.109416 13 6 0 -0.041987 9.199681 4.172508 14 6 0 -1.346501 8.339205 4.379911 15 6 0 -1.371451 7.106618 3.451973 16 6 0 -1.471141 7.889905 5.817086 17 6 0 -2.190581 7.269686 8.071256 18 6 0 -0.870213 7.017117 7.790971 19 6 0 2.974251 4.649009 11.296353 20 6 0 0.118066 6.415068 8.703459 21 6 0 -0.127290 6.323410 10.085703 22 6 0 0.801891 5.743668 10.937974 23 6 0 2.010822 5.245062 10.420639 24 6 0 2.271082 5.337306 9.042830 25 6 0 1.332166 5.916459 8.198937 26 6 0 0.079787 9.647038 2.712394 27 6 0 1.193302 9.283360 1.946493 28 6 0 1.297294 9.707374 0.627776 29 6 0 0.328970 10.491977 0.015093 30 6 0 -0.786475 10.862415 0.765529 31 6 0 -0.887823 10.438401 2.083343 32 1 0 4.021482 11.949671 6.042230 33 1 0 0.767078 12.699658 3.546389 34 1 0 0.930062 7.984144 5.323866 35 1 0 -2.204808 8.972756 4.144588 36 1 0 -2.741210 7.064670 8.977197 37 1 0 -1.044617 6.722003 10.504752 38 1 0 0.602322 5.681373 12.001896 39 1 0 3.202477 4.953342 8.641554 40 1 0 1.531696 5.979100 7.136009 41 1 0 1.970276 8.671748 2.385023 42 1 0 0.446108 10.802276 -1.016667 43 1 0 -1.575928 11.473271 0.342862 44 1 0 -0.934784 11.090389 4.838036 45 1 0 -0.224828 10.125591 6.142244 46 1 0 -0.492101 6.482334 3.624824 47 1 0 -2.266518 6.508763 3.641934 48 1 0 -1.381876 7.412649 2.403461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944557 0.000000 3 F 8.761851 5.442077 0.000000 4 O 4.677392 4.262158 4.817896 0.000000 5 N 5.488808 3.887968 5.645949 2.883497 0.000000 6 N 6.001514 5.200246 6.215734 3.109230 1.361860 7 N 7.680012 5.333713 5.756405 4.575685 2.200771 8 N 2.569092 5.293618 7.455286 2.794204 4.434424 9 N 9.381472 12.746409 13.225113 9.058462 10.254516 10 C 7.279029 5.856241 6.226216 4.117376 2.094320 11 C 6.633451 4.024519 5.358106 3.884280 1.350815 12 C 4.118292 3.022641 5.862903 2.437102 1.454502 13 C 4.066390 2.892011 4.903300 1.413926 2.521396 14 C 2.865554 3.022103 5.905095 2.454236 3.876067 15 C 3.734682 3.827378 5.622829 2.984788 5.097693 16 C 1.752715 4.250976 7.198245 2.956337 4.304827 17 C 1.726669 6.372770 9.578830 5.017303 5.978853 18 C 2.557398 6.387890 8.833176 4.113751 5.405248 19 C 8.220080 11.628673 12.323441 8.023857 9.254151 20 C 4.001572 7.675435 9.535582 4.790803 6.123565 21 C 4.719608 8.776355 10.901857 6.122893 7.133136 22 C 6.097135 10.003841 11.701974 7.009962 8.045697 23 C 6.793030 10.268414 11.281047 6.809440 8.084633 24 C 6.323175 9.350385 9.966796 5.641588 7.208716 25 C 5.005438 8.027314 9.024599 4.501945 6.180386 26 C 5.300380 2.383668 3.638854 2.371506 3.038129 27 C 6.463010 3.636225 2.356553 2.665393 3.695154 28 C 7.630995 4.089078 1.353000 4.053590 4.710601 29 C 7.876745 3.629227 2.361081 4.970188 5.178262 30 C 6.958888 2.352562 3.621374 4.818967 4.729816 31 C 5.639250 1.363968 4.078362 3.702179 3.694255 32 H 8.073772 6.930403 6.857579 4.836439 3.136794 33 H 6.803909 3.421550 5.206047 4.383958 2.140112 34 H 4.145662 4.800525 5.762796 0.978471 3.276736 35 H 2.855817 2.306515 6.253360 3.369669 4.134993 36 H 2.457892 7.282285 10.657717 6.080247 6.900450 37 H 4.441960 8.792620 11.434990 6.629926 7.390677 38 H 6.791208 10.868186 12.753307 8.033377 8.899104 39 H 7.147852 9.784579 9.800247 5.820535 7.525809 40 H 4.951846 7.403706 8.009842 3.645298 5.670051 41 H 6.606917 4.526618 2.591902 2.269933 3.819910 42 H 8.908590 4.516668 2.603246 6.013974 6.146530 43 H 7.395037 2.561456 4.521337 5.786974 5.452880 44 H 4.164609 2.323888 6.191464 3.374538 2.075599 45 H 3.535560 3.857058 6.798107 2.729690 2.050036 46 H 4.234433 4.669521 5.496270 2.654155 5.234705 47 H 3.474894 4.408117 6.599370 3.965928 5.997959 48 H 4.626205 3.486578 4.909688 3.387970 5.301400 6 7 8 9 10 6 N 0.000000 7 N 2.270396 0.000000 8 N 4.513644 6.515034 0.000000 9 N 9.278352 11.402468 7.655517 0.000000 10 C 1.325036 1.363669 5.819791 10.085703 0.000000 11 C 2.213959 1.325785 5.735700 11.449088 2.095526 12 C 2.452510 3.620452 3.404351 10.096933 3.492543 13 C 3.319396 4.463342 2.998520 10.059624 4.328021 14 C 4.646189 5.947926 2.487827 10.083501 5.774820 15 C 5.785267 7.008026 3.188512 10.400874 6.846604 16 C 4.766121 6.487395 1.306096 8.919237 6.044049 17 C 6.110547 8.104817 2.313788 7.779727 7.426648 18 C 5.327635 7.452726 1.386395 6.880529 6.641262 19 C 8.346032 10.523467 6.508603 1.164279 9.235902 20 C 5.723219 7.968820 2.472719 5.406903 6.960878 21 C 6.655787 8.907421 3.747990 4.842506 7.846955 22 C 7.380854 9.639784 4.895350 3.517876 8.470575 23 C 7.291894 9.527160 5.108966 2.596183 8.296616 24 C 6.448039 8.652830 4.265704 3.518668 7.459097 25 C 5.611501 7.836570 2.881414 4.844118 6.750984 26 C 4.038944 4.425416 4.460513 11.402029 4.686776 27 C 4.414794 4.567196 5.222819 11.577011 4.825034 28 C 5.498802 5.143450 6.572933 12.895853 5.669262 29 C 6.191196 5.577550 7.248466 13.987136 6.332458 30 C 5.930239 5.457539 6.725301 13.853523 6.227306 31 C 4.922324 4.898143 5.396955 12.627541 5.451822 32 H 2.103873 2.155300 6.445827 9.812393 1.081599 33 H 3.243143 2.150960 6.224532 12.385738 3.154471 34 H 3.284445 5.108216 1.946947 8.201935 4.449127 35 H 5.117656 6.162751 3.328836 10.977811 6.177531 36 H 6.981115 8.988884 3.357180 7.735164 8.279296 37 H 7.033775 9.228461 4.089521 5.644678 8.243397 38 H 8.218818 10.453976 5.853158 3.500816 9.275784 39 H 6.690630 8.797353 4.903077 3.502545 7.588259 40 H 5.179644 7.311969 2.533848 5.655940 6.300644 41 H 4.212162 4.654595 4.972441 10.776174 4.644434 42 H 7.137206 6.302983 8.320856 14.989573 7.155967 43 H 6.724235 6.110333 7.482729 14.763361 6.987406 44 H 3.280392 3.963593 4.101333 11.018443 4.132965 45 H 2.544576 4.197722 2.792463 9.263413 3.769133 46 H 5.693953 7.060012 3.013772 9.680868 6.746804 47 H 6.684318 7.989467 3.477490 10.572823 7.804576 48 H 6.125565 7.019462 4.197563 11.367619 7.046426 11 12 13 14 15 11 C 0.000000 12 C 2.537866 0.000000 13 C 3.432321 1.562888 0.000000 14 C 4.838853 2.559413 1.576449 0.000000 15 C 5.958509 3.943352 2.582161 1.543036 0.000000 16 C 5.497055 2.990782 2.542171 1.510920 2.493439 17 C 7.263702 4.824233 4.851966 3.934764 4.694182 18 C 6.743004 4.424034 4.306138 3.689186 4.368770 19 C 10.484578 9.019223 8.975271 8.951180 9.298348 20 C 7.471219 5.407319 5.320640 4.953819 5.502273 21 C 8.469961 6.464426 6.576176 6.173003 6.794684 22 C 9.357215 7.544654 7.643801 7.372963 7.913360 23 C 9.361276 7.728595 7.674125 7.572036 7.966648 24 C 8.467376 6.870682 6.632365 6.621262 6.903347 25 C 7.482191 5.668448 5.374009 5.256416 5.591037 26 C 3.365671 2.533832 1.531956 2.554474 3.017748 27 C 3.819041 3.608974 2.547172 3.641916 3.685462 28 C 4.480950 4.751362 3.823159 4.789577 4.675705 29 C 4.765879 5.112147 4.369409 5.147161 5.115098 30 C 4.404494 4.417855 3.863476 4.443419 4.654587 31 C 3.703319 3.128122 2.571862 3.145033 3.634256 32 H 3.139576 4.479912 5.250722 6.679371 7.697292 33 H 1.080513 2.872335 3.646430 4.916861 5.988682 34 H 4.461230 2.678697 1.935984 2.489951 3.093703 35 H 4.933726 2.749745 2.174872 1.092453 2.157931 36 H 8.176050 5.780728 5.910087 4.970382 5.692636 37 H 8.712012 6.626057 6.873243 6.341936 7.070816 38 H 10.196130 8.409985 8.607726 8.304013 8.889786 39 H 8.714283 7.318436 6.966370 7.093579 7.244941 40 H 6.927740 5.170954 4.650910 4.631434 4.824073 41 H 4.122833 3.853530 2.742812 3.884736 3.841244 42 H 5.596523 6.160082 5.452896 6.197033 6.077017 43 H 5.032087 5.095107 4.710453 5.115933 5.364330 44 H 2.720573 1.090396 2.194263 2.819291 4.240551 45 H 3.305116 1.090127 2.184171 2.748662 4.203154 46 H 6.159124 4.254353 2.808298 2.179019 1.092183 47 H 6.900711 4.732477 3.531443 2.177512 1.093006 48 H 5.943786 4.266080 2.849265 2.183143 1.092310 16 17 18 19 20 16 C 0.000000 17 C 2.446129 0.000000 18 C 2.240333 1.373216 0.000000 19 C 7.764489 6.629079 5.716253 0.000000 20 C 3.609968 2.541634 1.473700 4.242625 0.000000 21 C 4.741406 3.034898 2.509773 3.726775 1.406840 22 C 5.999708 4.416072 3.784340 2.458834 2.431348 23 C 6.349170 5.222115 4.284355 1.431905 2.810720 24 C 5.561063 4.958274 3.775798 2.458977 2.431506 25 C 4.174474 3.775880 2.495668 3.727850 1.406127 26 C 3.889989 6.286794 5.797493 10.346138 6.807346 27 C 4.901272 7.281365 6.599385 10.586259 7.418883 28 C 6.156002 8.573971 7.952793 11.925510 8.800370 29 C 6.608654 9.035102 8.600987 12.977081 9.599655 30 C 5.901086 8.261529 8.009379 12.792488 9.143731 31 C 4.558062 6.898771 6.654510 11.546092 7.811847 32 H 6.833835 8.037968 7.163579 9.055505 7.276718 33 H 5.770565 7.662034 7.279318 11.390633 8.155529 34 H 2.453146 4.218651 3.203551 7.139499 3.813527 35 H 2.123224 4.280113 4.347617 9.831845 5.720211 36 H 3.504339 1.079793 2.215858 6.624229 2.944890 37 H 4.849755 2.745012 2.735346 4.590778 2.165801 38 H 6.886852 5.076709 4.656658 2.681346 3.413576 39 H 6.200301 5.897098 4.644293 2.681915 3.413805 40 H 3.795756 4.049153 2.697336 4.599845 2.155300 41 H 4.922773 7.184132 6.326962 9.828642 6.960311 42 H 7.671892 10.100577 9.676498 13.995166 10.669398 43 H 6.543594 8.819070 8.708023 13.684066 9.917390 44 H 3.389589 5.160282 5.031455 9.923800 6.156997 45 H 2.580178 3.967552 3.577350 8.172632 4.521657 46 H 2.783126 4.824471 4.217315 8.615628 5.115600 47 H 2.696565 4.494849 4.407107 9.461209 5.595896 48 H 3.447982 5.726984 5.426187 10.280909 6.552478 21 22 23 24 25 21 C 0.000000 22 C 1.387747 0.000000 23 C 2.417962 1.406327 0.000000 24 C 2.795026 2.432123 1.405206 0.000000 25 C 2.419815 2.795241 2.418121 1.388934 0.000000 26 C 8.090431 9.133340 9.084236 7.965550 6.751876 27 C 8.760823 9.671058 9.422704 8.190907 7.102701 28 C 10.145592 11.056969 10.785245 9.531993 8.467274 29 C 10.908818 11.919707 11.774300 10.575560 9.429585 30 C 10.387624 11.497961 11.515237 10.411013 9.176419 31 C 9.030466 10.163667 10.241261 9.188814 7.923181 32 H 8.075692 8.535136 8.256210 7.469328 6.948629 33 H 9.177095 10.150002 10.216321 9.310055 8.244836 34 H 5.152778 6.046021 5.886231 4.757602 3.564133 35 H 6.828760 8.100452 8.429475 7.565901 6.187800 36 H 2.934422 4.259490 5.289264 5.301997 4.303077 37 H 1.084420 2.134107 3.394722 3.879234 3.408047 38 H 2.148567 1.084269 2.162085 3.414559 3.879489 39 H 3.879433 3.414817 2.161085 1.084411 2.149783 40 H 3.401687 3.878528 3.399584 2.143492 1.083306 41 H 8.319552 9.115467 8.735843 7.452207 6.465323 42 H 11.985476 12.985743 12.811828 11.592666 10.468221 43 H 11.114971 12.277572 12.378084 11.319850 10.052516 44 H 7.135415 8.295342 8.602901 7.813823 6.572995 45 H 5.478774 6.576810 6.864573 6.129489 4.936700 46 H 6.473122 7.463391 7.347012 6.188785 4.956882 47 H 6.792114 7.951899 8.114396 7.150650 5.836748 48 H 7.859852 8.966172 8.971287 7.856995 6.572074 26 27 28 29 30 26 C 0.000000 27 C 1.399565 0.000000 28 C 2.414869 1.389106 0.000000 29 C 2.837507 2.436828 1.388753 0.000000 30 C 2.453127 2.794210 2.386460 1.394488 0.000000 31 C 1.399367 2.384099 2.725401 2.400232 1.388054 32 H 5.650388 5.646492 6.462616 7.217056 7.220952 33 H 3.238272 3.796370 4.213454 4.187583 3.677251 34 H 3.210602 3.628210 5.015739 5.902000 5.657683 35 H 2.779426 4.058972 5.017205 5.077479 4.123169 36 H 7.339919 8.356661 9.643974 10.074312 9.256098 37 H 8.398866 9.209377 10.580720 11.230868 10.585939 38 H 10.114069 10.697416 12.085623 12.918982 12.451020 39 H 8.181498 8.222511 9.510582 10.646565 10.623589 40 H 5.927071 6.161471 7.504136 8.515871 8.354860 41 H 2.152280 1.081696 2.147869 3.409353 3.875752 42 H 3.921053 3.412582 2.151167 1.083759 2.167741 43 H 3.419240 3.877625 3.384520 2.167720 1.083987 44 H 2.762422 4.019344 4.961975 5.021549 4.081578 45 H 3.476446 4.508301 5.735950 6.163028 5.455953 46 H 3.342893 3.674660 4.752379 5.457247 5.239020 47 H 4.027153 4.747975 5.658358 5.979677 5.423884 48 H 2.687823 3.215575 3.949274 4.256002 3.864998 31 32 33 34 35 31 C 0.000000 32 H 6.485213 0.000000 33 H 3.161089 4.169274 0.000000 34 H 4.452984 5.079205 5.042029 0.000000 35 H 2.851543 7.157496 4.804139 3.492199 0.000000 36 H 7.895716 8.843714 8.576413 5.260276 5.223278 37 H 9.206320 8.538617 9.350584 5.686294 6.845700 38 H 11.100790 9.300529 10.989953 7.071510 8.969418 39 H 9.477687 7.508387 9.586307 5.035542 8.100439 40 H 7.160228 6.560724 7.657409 2.768759 5.645532 41 H 3.373544 5.322348 4.361252 3.192435 4.540705 42 H 3.394383 7.995488 4.952228 6.955461 6.083835 43 H 2.138626 8.002546 4.154069 6.577567 4.593603 44 H 2.831188 5.172332 2.674778 3.655467 2.564800 45 H 4.124571 4.622599 3.787897 2.566965 3.039733 46 H 4.264179 7.490531 6.344037 2.676701 3.066874 47 H 4.446579 8.654700 6.894855 3.901765 2.515498 48 H 3.082489 7.938607 5.820374 3.768346 2.478442 36 37 38 39 40 36 H 0.000000 37 H 2.308521 0.000000 38 H 4.716092 2.456982 0.000000 39 H 6.316469 4.963615 4.310770 0.000000 40 H 4.777674 4.305545 4.962785 2.471913 0.000000 41 H 8.260603 8.878124 10.163557 7.381669 5.478556 42 H 11.135799 12.313163 13.990390 11.622772 9.534550 43 H 9.764497 11.230354 13.199391 11.584943 9.273084 44 H 6.049979 7.155874 9.107197 8.321480 6.122865 45 H 4.872205 5.593562 7.400728 6.689180 4.611543 46 H 5.834853 6.906238 8.486144 6.415240 4.083800 47 H 5.385109 6.974007 8.877149 7.571356 5.188018 48 H 6.721822 8.137668 9.953106 8.122702 5.739423 41 42 43 44 45 41 H 0.000000 42 H 4.293452 0.000000 43 H 4.959286 2.527287 0.000000 44 H 4.506270 6.022243 4.556781 0.000000 45 H 4.587903 7.222054 6.105288 1.770828 0.000000 46 H 3.520503 6.409802 6.070865 4.785606 4.436458 47 H 4.920239 6.891673 6.000595 4.918889 4.847834 48 H 3.580865 5.150569 4.557672 4.433150 4.762070 46 47 48 46 H 0.000000 47 H 1.774696 0.000000 48 H 1.774517 1.770146 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): 0.2269069 0.0712267 0.0648080 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 3103.0573738215 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000568 0.000058 0.000014 Rot= 1.000000 0.000000 -0.000008 0.000013 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3702. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 894 671. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3702. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 3130 763. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 6 cycles NFock= 6 Conv=0.46D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001878 0.000002534 0.000001463 2 9 0.000000810 0.000001499 -0.000000084 3 9 -0.000002200 -0.000000250 -0.000000332 4 8 -0.000004027 -0.000001892 0.000003730 5 7 0.000001421 0.000003783 -0.000006022 6 7 0.000002697 -0.000000300 0.000002282 7 7 0.000002158 0.000001425 -0.000006531 8 7 0.000001488 -0.000001583 0.000004809 9 7 0.000001083 -0.000004279 -0.000001068 10 6 -0.000002394 -0.000009617 0.000003933 11 6 0.000007563 0.000002755 0.000003309 12 6 -0.000000419 -0.000005599 0.000003835 13 6 0.000003914 0.000004597 -0.000004679 14 6 -0.000008076 -0.000005501 0.000001573 15 6 0.000002643 0.000004603 0.000002036 16 6 -0.000000580 0.000002832 -0.000001627 17 6 -0.000001683 0.000001937 -0.000000383 18 6 0.000003024 0.000001474 -0.000004616 19 6 -0.000000730 -0.000001737 -0.000002323 20 6 -0.000000117 -0.000000863 0.000001227 21 6 -0.000000332 0.000000997 -0.000003792 22 6 0.000004617 -0.000003395 0.000000783 23 6 -0.000002452 -0.000001302 -0.000000478 24 6 0.000001237 -0.000003042 -0.000000665 25 6 -0.000002893 -0.000000320 0.000000166 26 6 -0.000004026 0.000001052 0.000002387 27 6 -0.000001142 0.000001452 -0.000001937 28 6 0.000001880 -0.000001906 0.000000963 29 6 -0.000003425 0.000001380 0.000000994 30 6 0.000000705 0.000001685 -0.000001352 31 6 0.000000312 0.000000816 0.000005996 32 1 0.000002809 -0.000001855 -0.000001943 33 1 -0.000000104 -0.000001065 0.000000794 34 1 0.000001991 0.000000174 -0.000003843 35 1 -0.000000283 0.000002665 0.000000941 36 1 0.000000116 0.000002008 0.000001132 37 1 0.000000669 0.000000196 0.000000165 38 1 0.000001187 -0.000001324 -0.000001013 39 1 -0.000001780 -0.000002275 -0.000001146 40 1 -0.000002014 -0.000000393 -0.000001698 41 1 -0.000000556 -0.000001628 -0.000001199 42 1 -0.000001244 0.000001061 -0.000000272 43 1 0.000000016 0.000002122 0.000000887 44 1 0.000002533 0.000001483 0.000000187 45 1 0.000002771 0.000001414 0.000001623 46 1 -0.000002907 0.000000144 -0.000000646 47 1 -0.000003474 0.000001396 0.000001108 48 1 -0.000002665 0.000002637 0.000001324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009617 RMS 0.000002659 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 0.000005714 RMS 0.000001248 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= -2.83D-09 DEPred=-2.25D-09 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.26D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00080 0.00210 0.00232 0.00372 0.00429 Eigenvalues --- 0.00798 0.00916 0.01258 0.01534 0.01573 Eigenvalues --- 0.01739 0.01813 0.01938 0.02001 0.02023 Eigenvalues --- 0.02082 0.02091 0.02115 0.02129 0.02129 Eigenvalues --- 0.02134 0.02162 0.02166 0.02166 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02238 0.02286 Eigenvalues --- 0.02401 0.02437 0.02623 0.03171 0.04366 Eigenvalues --- 0.04553 0.04798 0.05118 0.05483 0.05514 Eigenvalues --- 0.05597 0.05999 0.06598 0.06684 0.06874 Eigenvalues --- 0.07357 0.08362 0.08473 0.09773 0.12820 Eigenvalues --- 0.15708 0.15813 0.15939 0.15963 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16030 0.16152 0.16366 0.17214 0.18165 Eigenvalues --- 0.18986 0.19183 0.21258 0.22026 0.22119 Eigenvalues --- 0.22316 0.22872 0.23000 0.23481 0.23684 Eigenvalues --- 0.23991 0.24379 0.24671 0.24847 0.24986 Eigenvalues --- 0.25007 0.25278 0.25433 0.25782 0.26431 Eigenvalues --- 0.26867 0.28274 0.28805 0.29344 0.30291 Eigenvalues --- 0.31436 0.32113 0.34003 0.34444 0.34482 Eigenvalues --- 0.34634 0.34864 0.34967 0.35202 0.35361 Eigenvalues --- 0.35389 0.35412 0.35465 0.35483 0.35524 Eigenvalues --- 0.35709 0.35886 0.35953 0.36482 0.36839 Eigenvalues --- 0.37631 0.38403 0.40764 0.41262 0.41876 Eigenvalues --- 0.42426 0.43297 0.44794 0.45186 0.45825 Eigenvalues --- 0.46056 0.46230 0.46642 0.47023 0.47319 Eigenvalues --- 0.47431 0.48542 0.49690 0.50565 0.50749 Eigenvalues --- 0.51772 0.52927 0.53563 0.54397 0.59593 Eigenvalues --- 0.62999 0.63592 1.25815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-7.03537279D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21473 0.07385 -0.56552 0.09211 0.18483 Iteration 1 RMS(Cart)= 0.00010570 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 3.31215 0.00000 -0.00001 0.00000 -0.00001 3.31214 R2 3.26293 0.00000 0.00000 0.00000 -0.00001 3.26293 R3 2.57753 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 -0.00001 0.00000 2.67193 R6 1.84904 0.00000 0.00000 0.00000 -0.00001 1.84903 R7 2.57354 0.00000 0.00000 0.00000 0.00000 2.57354 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74861 0.00000 0.00000 0.00000 0.00001 2.74862 R10 2.50396 0.00000 0.00000 0.00000 -0.00001 2.50395 R11 2.57696 0.00001 0.00000 0.00001 0.00001 2.57697 R12 2.50537 0.00000 0.00000 0.00000 0.00000 2.50537 R13 2.46816 0.00000 0.00001 0.00000 0.00001 2.46817 R14 2.61991 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04393 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97906 0.00000 0.00001 0.00000 0.00001 2.97907 R22 2.89498 0.00000 0.00000 -0.00001 -0.00001 2.89497 R23 2.91592 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85522 0.00000 0.00000 0.00000 -0.00001 2.85522 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59500 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62246 0.00000 0.00000 0.00000 0.00000 2.62247 R36 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R37 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65545 0.00000 0.00000 0.00000 0.00000 2.65545 R40 2.62470 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64479 0.00000 0.00000 0.00000 0.00000 2.64480 R44 2.64442 0.00000 0.00000 0.00000 0.00000 2.64442 R45 2.62503 0.00000 0.00000 0.00000 0.00000 2.62503 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62436 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62304 0.00000 0.00000 0.00000 0.00000 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86088 0.00000 0.00002 0.00000 0.00002 1.86090 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11307 -0.00001 -0.00002 -0.00001 -0.00003 2.11305 A5 2.26053 0.00000 0.00001 0.00001 0.00003 2.26056 A6 1.78745 0.00000 0.00000 0.00000 0.00000 1.78744 A7 1.78650 0.00000 0.00000 0.00000 -0.00001 1.78650 A8 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A9 2.01083 0.00000 0.00000 0.00000 0.00001 2.01084 A10 2.12183 0.00000 0.00000 0.00000 0.00000 2.12183 A11 2.15050 0.00000 0.00000 -0.00001 -0.00001 2.15049 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93056 A13 2.14593 0.00000 -0.00001 -0.00001 -0.00002 2.14592 A14 2.20663 0.00000 0.00001 0.00001 0.00001 2.20665 A15 1.97768 0.00000 -0.00001 0.00001 -0.00001 1.97767 A16 1.89271 0.00000 0.00001 -0.00001 0.00000 1.89272 A17 1.85813 0.00000 -0.00001 0.00000 -0.00002 1.85811 A18 1.92533 0.00000 0.00001 -0.00001 0.00000 1.92533 A19 1.91181 0.00000 0.00000 0.00001 0.00001 1.91182 A20 1.89552 0.00000 0.00000 0.00000 0.00000 1.89553 A21 1.91651 0.00000 -0.00001 0.00001 0.00000 1.91651 A22 1.92325 0.00000 0.00001 -0.00001 0.00000 1.92325 A23 1.87025 0.00000 0.00000 0.00001 0.00000 1.87025 A24 1.90638 0.00000 0.00001 -0.00001 0.00000 1.90639 A25 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A26 1.92897 0.00000 0.00001 0.00000 0.00000 1.92897 A27 1.95010 0.00000 0.00000 -0.00001 -0.00001 1.95010 A28 1.93448 0.00000 -0.00001 -0.00001 -0.00002 1.93446 A29 1.88100 0.00000 0.00000 -0.00001 0.00000 1.88100 A30 1.91043 0.00000 0.00001 0.00001 0.00002 1.91046 A31 1.89759 0.00000 0.00000 0.00000 0.00000 1.89759 A32 1.88866 0.00000 0.00000 0.00000 0.00000 1.88866 A33 1.92666 0.00000 0.00001 0.00001 0.00002 1.92668 A34 1.92374 0.00000 0.00000 0.00000 -0.00001 1.92373 A35 1.93223 0.00000 -0.00001 -0.00001 -0.00001 1.93221 A36 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A37 1.89625 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.88837 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98016 0.00000 0.00000 0.00000 0.00000 1.98016 A40 2.14044 0.00000 0.00000 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0.00000 2.09051 A60 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A61 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A62 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A63 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A64 2.08355 0.00000 0.00000 0.00000 -0.00001 2.08355 A65 2.08950 0.00000 0.00000 0.00000 0.00000 2.08950 A66 2.10475 0.00000 -0.00001 0.00000 0.00000 2.10475 A67 2.13959 0.00000 0.00001 -0.00001 0.00000 2.13960 A68 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 A69 2.09411 0.00000 0.00000 0.00000 0.00000 2.09412 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.09865 0.00000 0.00000 0.00000 -0.00001 2.09865 A72 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A73 2.07498 0.00000 0.00000 0.00000 0.00000 2.07499 A74 2.14013 0.00000 0.00000 0.00000 -0.00001 2.14013 A75 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10180 A77 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A78 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.12048 0.00000 0.00000 0.00000 0.00000 2.12048 A80 2.08192 0.00000 0.00000 0.00000 0.00000 2.08192 A81 2.08070 0.00000 0.00000 0.00000 0.00000 2.08070 A82 2.05047 0.00000 0.00000 0.00000 0.00000 2.05047 A83 2.15201 0.00000 0.00000 0.00000 0.00000 2.15201 A84 3.14129 0.00000 0.00001 0.00000 0.00000 3.14129 A85 3.14200 0.00000 0.00000 0.00000 0.00000 3.14200 D1 0.00099 0.00000 0.00000 0.00000 -0.00001 0.00098 D2 3.11448 0.00000 0.00001 0.00001 0.00002 3.11450 D3 0.00601 0.00000 0.00000 0.00000 0.00000 0.00601 D4 -3.11459 0.00000 0.00000 -0.00001 -0.00002 -3.11461 D5 1.27288 0.00000 0.00006 0.00001 0.00007 1.27295 D6 -0.82780 0.00000 0.00005 0.00002 0.00007 -0.82773 D7 -2.92738 0.00000 0.00004 0.00002 0.00007 -2.92731 D8 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D9 3.12501 0.00000 -0.00002 -0.00002 -0.00004 3.12497 D10 -0.00085 0.00000 0.00000 0.00005 0.00005 -0.00080 D11 -3.13186 0.00000 0.00000 0.00002 0.00002 -3.13184 D12 -3.12383 0.00000 0.00003 0.00002 0.00005 -3.12378 D13 0.02835 0.00000 0.00003 -0.00001 0.00002 0.02837 D14 -1.53863 0.00000 -0.00009 -0.00002 -0.00012 -1.53875 D15 2.60070 0.00000 -0.00011 -0.00001 -0.00012 2.60058 D16 0.56396 0.00000 -0.00011 -0.00001 -0.00012 0.56385 D17 1.58247 0.00000 -0.00012 0.00000 -0.00012 1.58235 D18 -0.56139 0.00000 -0.00013 0.00001 -0.00012 -0.56151 D19 -2.59813 0.00000 -0.00013 0.00002 -0.00012 -2.59824 D20 0.00054 0.00000 0.00000 0.00002 0.00002 0.00056 D21 3.13444 0.00000 0.00000 0.00002 0.00002 3.13446 D22 -0.00103 0.00000 0.00000 0.00001 0.00001 -0.00102 D23 -3.13479 0.00000 0.00000 0.00001 0.00001 -3.13478 D24 0.00109 0.00000 0.00000 -0.00003 -0.00004 0.00105 D25 3.13164 0.00000 0.00000 0.00000 -0.00001 3.13163 D26 -0.00772 0.00000 0.00000 0.00001 0.00001 -0.00771 D27 -3.12081 0.00000 -0.00001 -0.00001 -0.00002 -3.12083 D28 0.01265 0.00000 0.00000 -0.00001 -0.00001 0.01264 D29 -3.14121 0.00000 0.00000 -0.00001 -0.00001 -3.14122 D30 0.94163 0.00000 -0.00001 -0.00001 -0.00001 0.94162 D31 3.05251 0.00000 0.00000 -0.00002 -0.00002 3.05249 D32 -1.11160 0.00000 0.00001 -0.00002 -0.00001 -1.11162 D33 3.06735 0.00000 0.00001 -0.00002 -0.00001 3.06734 D34 -1.10495 0.00000 0.00001 -0.00003 -0.00002 -1.10497 D35 1.01411 0.00000 0.00002 -0.00003 -0.00001 1.01410 D36 -1.13024 0.00000 0.00002 -0.00001 0.00000 -1.13023 D37 0.98064 0.00000 0.00002 -0.00002 0.00000 0.98064 D38 3.09971 0.00000 0.00003 -0.00003 0.00000 3.09971 D39 -1.06161 0.00000 -0.00001 0.00001 -0.00001 -1.06161 D40 1.07423 0.00000 0.00000 0.00001 0.00001 1.07424 D41 3.13792 0.00000 -0.00001 0.00001 0.00000 3.13792 D42 3.11481 0.00000 0.00000 0.00000 0.00000 3.11481 D43 -1.03254 0.00000 0.00000 0.00001 0.00001 -1.03253 D44 1.03115 0.00000 -0.00001 0.00001 0.00000 1.03115 D45 1.00221 0.00000 -0.00001 0.00001 -0.00001 1.00221 D46 3.13805 0.00000 0.00000 0.00001 0.00001 3.13806 D47 -1.08144 0.00000 -0.00001 0.00001 0.00000 -1.08144 D48 -0.00857 0.00000 0.00000 -0.00002 -0.00001 -0.00858 D49 -3.13809 0.00000 0.00001 -0.00001 0.00000 -3.13809 D50 2.07320 0.00000 -0.00002 0.00000 -0.00001 2.07318 D51 -1.05632 0.00000 -0.00001 0.00001 0.00000 -1.05632 D52 -2.10450 0.00000 0.00000 -0.00001 -0.00001 -2.10451 D53 1.04917 0.00000 0.00000 0.00000 0.00000 1.04918 D54 1.01091 0.00000 0.00000 -0.00001 -0.00001 1.01090 D55 3.10505 0.00000 0.00000 0.00000 0.00000 3.10505 D56 -1.08949 0.00000 -0.00001 -0.00001 -0.00002 -1.08951 D57 -1.13864 0.00000 0.00000 0.00000 0.00000 -1.13864 D58 0.95550 0.00000 0.00000 0.00000 0.00001 0.95551 D59 3.04415 0.00000 0.00000 0.00000 -0.00001 3.04414 D60 3.08473 0.00000 0.00000 -0.00002 -0.00001 3.08472 D61 -1.10431 0.00000 0.00001 -0.00001 -0.00001 -1.10431 D62 0.98434 0.00000 0.00000 -0.00002 -0.00002 0.98432 D63 2.35908 0.00000 -0.00006 -0.00011 -0.00017 2.35891 D64 -0.81357 0.00000 -0.00005 -0.00009 -0.00013 -0.81370 D65 -1.76534 0.00000 -0.00006 -0.00011 -0.00017 -1.76551 D66 1.34520 0.00000 -0.00004 -0.00009 -0.00014 1.34506 D67 0.30004 0.00000 -0.00006 -0.00010 -0.00016 0.29989 D68 -2.87260 0.00000 -0.00004 -0.00008 -0.00012 -2.87273 D69 -0.01164 0.00000 0.00000 0.00000 0.00001 -0.01163 D70 -3.13998 0.00000 0.00000 0.00000 0.00000 -3.13998 D71 3.10674 0.00000 0.00000 0.00002 0.00002 3.10677 D72 -0.02159 0.00000 0.00000 0.00002 0.00002 -0.02157 D73 2.88700 0.00000 0.00002 0.00013 0.00015 2.88714 D74 -0.25653 0.00000 0.00002 0.00012 0.00015 -0.25638 D75 -0.26853 0.00000 0.00002 0.00013 0.00015 -0.26838 D76 2.87112 0.00000 0.00003 0.00012 0.00015 2.87127 D77 3.13064 0.00000 0.00001 0.00001 0.00001 3.13065 D78 -0.02825 0.00000 0.00001 0.00001 0.00002 -0.02822 D79 -0.00904 0.00000 0.00000 0.00001 0.00001 -0.00903 D80 3.11525 0.00000 0.00001 0.00002 0.00002 3.11528 D81 -3.13363 0.00000 -0.00001 0.00000 -0.00001 -3.13364 D82 -0.00068 0.00000 -0.00001 0.00000 -0.00001 -0.00069 D83 0.00608 0.00000 0.00000 -0.00001 -0.00001 0.00606 D84 3.13902 0.00000 0.00000 -0.00001 -0.00001 3.13902 D85 0.00589 0.00000 0.00000 0.00000 0.00000 0.00589 D86 3.13868 0.00000 0.00000 0.00000 0.00000 3.13867 D87 -3.11864 0.00000 0.00000 -0.00001 -0.00002 -3.11865 D88 0.01415 0.00000 0.00000 -0.00001 -0.00001 0.01414 D89 3.13885 0.00000 -0.00001 0.00000 -0.00001 3.13884 D90 0.00034 0.00000 0.00000 0.00000 -0.00001 0.00034 D91 0.00604 0.00000 -0.00001 -0.00001 -0.00001 0.00603 D92 -3.13247 0.00000 0.00000 -0.00001 -0.00001 -3.13248 D93 3.14142 0.00000 0.00000 0.00001 0.00001 3.14143 D94 0.00332 0.00000 0.00000 0.00000 0.00001 0.00333 D95 -0.00326 0.00000 0.00000 0.00001 0.00001 -0.00325 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13293 0.00000 0.00000 0.00000 0.00000 -3.13293 D99 3.13807 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13016 0.00000 0.00000 0.00001 0.00001 -3.13015 D102 0.01194 0.00000 0.00001 0.00001 0.00002 0.01196 D103 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D104 -3.14106 0.00000 0.00001 0.00000 0.00001 -3.14105 D105 -0.00867 0.00000 -0.00001 -0.00001 -0.00002 -0.00869 D106 3.13077 0.00000 0.00000 -0.00001 -0.00001 3.13076 D107 -3.13861 0.00000 -0.00001 0.00000 -0.00001 -3.13862 D108 0.00082 0.00000 0.00000 0.00000 0.00001 0.00083 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00085 0.00000 0.00000 0.00000 -0.00001 -0.00086 D111 -0.00122 0.00000 -0.00001 0.00000 -0.00001 -0.00123 D112 3.14023 0.00000 -0.00001 0.00000 -0.00001 3.14022 D113 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00082 0.00000 0.00000 0.00001 0.00001 0.00083 D116 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13861 0.00000 0.00001 0.00000 0.00001 3.13862 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.00354 0.00000 0.00001 0.00000 0.00001 -0.00353 D124 3.14018 0.00000 0.00000 0.00000 -0.00001 3.14017 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000658 0.000006 NO RMS Displacement 0.000106 0.000004 NO Predicted change in Energy=-1.054785D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977443 7.980574 6.708601 2 9 0 -1.991720 10.824077 2.785513 3 9 0 2.386990 9.338944 -0.084595 4 8 0 1.104542 8.427274 4.469108 5 7 0 1.121123 11.246008 5.076520 6 7 0 2.163523 10.971565 5.908833 7 7 0 2.663984 12.727963 4.560006 8 7 0 -0.490391 7.369530 6.505044 9 7 0 3.757214 4.163883 12.008550 10 6 0 3.056629 11.885184 5.557583 11 6 0 1.442392 12.292366 4.284924 12 6 0 -0.095474 10.449518 5.109387 13 6 0 -0.042000 9.199709 4.172507 14 6 0 -1.346493 8.339191 4.379924 15 6 0 -1.371393 7.106592 3.452012 16 6 0 -1.471114 7.889944 5.817113 17 6 0 -2.190506 7.269913 8.071343 18 6 0 -0.870179 7.017182 7.791005 19 6 0 2.974232 4.648850 11.296304 20 6 0 0.118078 6.415064 8.703475 21 6 0 -0.127289 6.323331 10.085712 22 6 0 0.801881 5.743536 10.937962 23 6 0 2.010811 5.244946 10.420612 24 6 0 2.271079 5.337253 9.042808 25 6 0 1.332174 5.916460 8.198939 26 6 0 0.079775 9.647035 2.712388 27 6 0 1.193318 9.283383 1.946513 28 6 0 1.297327 9.707377 0.627793 29 6 0 0.328982 10.491934 0.015078 30 6 0 -0.786489 10.862347 0.765486 31 6 0 -0.887848 10.438355 2.083309 32 1 0 4.021347 11.949798 6.042350 33 1 0 0.767144 12.699555 3.546179 34 1 0 0.930064 7.984174 5.323868 35 1 0 -2.204817 8.972711 4.144582 36 1 0 -2.741117 7.065018 8.977322 37 1 0 -1.044621 6.721895 10.504776 38 1 0 0.602302 5.681186 12.001878 39 1 0 3.202471 4.953299 8.641519 40 1 0 1.531706 5.979154 7.136015 41 1 0 1.970302 8.671797 2.385063 42 1 0 0.446127 10.802218 -1.016686 43 1 0 -1.575952 11.473167 0.342788 44 1 0 -0.934848 11.090416 4.837979 45 1 0 -0.224882 10.125673 6.142225 46 1 0 -0.492025 6.482335 3.624861 47 1 0 -2.266442 6.508710 3.641982 48 1 0 -1.381837 7.412616 2.403499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944470 0.000000 3 F 8.761838 5.442080 0.000000 4 O 4.677335 4.262158 4.817886 0.000000 5 N 5.488623 3.887998 5.645921 2.883485 0.000000 6 N 6.001266 5.200281 6.215832 3.109287 1.361860 7 N 7.679834 5.333777 5.756257 4.575592 2.200772 8 N 2.569092 5.293656 7.455284 2.794221 4.434494 9 N 9.381482 12.746484 13.225088 9.058497 10.254683 10 C 7.278794 5.856291 6.226229 4.117349 2.094314 11 C 6.633302 4.024578 5.357953 3.884199 1.350816 12 C 4.118120 3.022654 5.862888 2.437102 1.454505 13 C 4.066311 2.892012 4.903295 1.413926 2.521395 14 C 2.865543 3.022106 5.905111 2.454238 3.876075 15 C 3.734784 3.827365 5.622848 2.984785 5.097689 16 C 1.752709 4.250972 7.198245 2.956323 4.304804 17 C 1.726666 6.372723 9.578815 5.017263 5.978727 18 C 2.557398 6.387899 8.833165 4.113743 5.405245 19 C 8.220088 11.628744 12.323421 8.023892 9.254308 20 C 4.001574 7.675476 9.535577 4.790822 6.123637 21 C 4.719609 8.776430 10.901865 6.122927 7.133252 22 C 6.097141 10.003926 11.701978 7.010002 8.045844 23 C 6.793037 10.268480 11.281033 6.809474 8.084776 24 C 6.323184 9.350425 9.966768 5.641611 7.208830 25 C 5.005443 8.027338 9.024576 4.501960 6.180463 26 C 5.300320 2.383667 3.638856 2.371503 3.038131 27 C 6.462974 3.636224 2.356552 2.665387 3.695140 28 C 7.630972 4.089083 1.352998 4.053583 4.710585 29 C 7.876714 3.629227 2.361083 4.970180 5.178254 30 C 6.958844 2.352563 3.621376 4.818962 4.729820 31 C 5.639186 1.363967 4.078366 3.702175 3.694263 32 H 8.073518 6.930455 6.857634 4.836426 3.136789 33 H 6.803794 3.421601 5.205778 4.383836 2.140104 34 H 4.145613 4.800533 5.762769 0.978466 3.276774 35 H 2.855780 2.306520 6.253379 3.369670 4.135005 36 H 2.457883 7.282213 10.657700 6.080200 6.900278 37 H 4.441961 8.792720 11.435020 6.629971 7.390805 38 H 6.791210 10.868287 12.753319 8.033422 8.899269 39 H 7.147860 9.784604 9.800202 5.820552 7.525916 40 H 4.951847 7.403694 8.009801 3.645292 5.670084 41 H 6.606886 4.526620 2.591896 2.269928 3.819897 42 H 8.908566 4.516668 2.603250 6.013967 6.146521 43 H 7.394995 2.561461 4.521336 5.786970 5.452892 44 H 4.164437 2.323905 6.191446 3.374537 2.075603 45 H 3.535367 3.857072 6.798096 2.729697 2.050026 46 H 4.234557 4.669509 5.496272 2.654160 5.234706 47 H 3.475062 4.408106 6.599396 3.965924 5.997956 48 H 4.626276 3.486540 4.909726 3.387972 5.301391 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513689 6.515063 0.000000 9 N 9.278521 11.402606 7.655515 0.000000 10 C 1.325033 1.363674 5.819808 10.085846 0.000000 11 C 2.213961 1.325783 5.735756 11.449238 2.095524 12 C 2.452492 3.620461 3.404429 10.097072 3.492531 13 C 3.319433 4.463303 2.998556 10.059679 4.328014 14 C 4.646200 5.947913 2.487828 10.083500 5.774810 15 C 5.785294 7.007976 3.188465 10.400793 6.846587 16 C 4.766067 6.487355 1.306100 8.919240 6.043985 17 C 6.110340 8.104682 2.313787 7.779743 7.426449 18 C 5.327576 7.452695 1.386392 6.880535 6.641192 19 C 8.346187 10.523594 6.508602 1.164280 9.236030 20 C 5.723249 7.968856 2.472720 5.406907 6.960886 21 C 6.655842 8.907522 3.748008 4.842508 7.847006 22 C 7.380955 9.639915 4.895364 3.517876 8.470667 23 C 7.292025 9.527270 5.108967 2.596184 8.296718 24 C 6.448166 8.652889 4.265691 3.518667 7.459175 25 C 5.611579 7.836588 2.881395 4.844119 6.751012 26 C 4.039016 4.425375 4.460533 11.402068 4.686801 27 C 4.414888 4.567093 5.222826 11.577022 4.825052 28 C 5.498896 5.143345 6.572940 12.895853 5.669288 29 C 6.191279 5.577494 7.248478 13.987151 6.332501 30 C 5.930305 5.457533 6.725323 13.853561 6.227355 31 C 4.922379 4.898147 5.396981 12.627590 5.451861 32 H 2.103871 2.155300 6.445830 9.812533 1.081598 33 H 3.243140 2.150967 6.224583 12.385877 3.154472 34 H 3.284526 5.108179 1.946961 8.201974 4.449132 35 H 5.117656 6.162768 3.328848 10.977825 6.177531 36 H 6.980848 8.988701 3.357180 7.735195 8.279038 37 H 7.033817 9.228590 4.089555 5.644677 8.243453 38 H 8.218925 10.454140 5.853176 3.500817 9.275896 39 H 6.690779 8.797392 4.903053 3.502545 7.588344 40 H 5.179705 7.311928 2.533801 5.655944 6.300637 41 H 4.212271 4.654466 4.972439 10.776170 4.644442 42 H 7.137292 6.302926 8.320867 14.989582 7.156014 43 H 6.724294 6.110360 7.482758 14.763411 6.987464 44 H 3.280359 3.963637 4.101419 11.018593 4.132962 45 H 2.544502 4.197723 2.792571 9.263574 3.769085 46 H 5.694002 7.059940 3.013731 9.680780 6.746787 47 H 6.684331 7.989428 3.477426 10.572706 7.804555 48 H 6.125608 7.019409 4.197523 11.367547 7.046424 11 12 13 14 15 11 C 0.000000 12 C 2.537885 0.000000 13 C 3.432285 1.562890 0.000000 14 C 4.838853 2.559423 1.576457 0.000000 15 C 5.958471 3.943351 2.582158 1.543030 0.000000 16 C 5.497039 2.990765 2.542161 1.510915 2.493449 17 C 7.263605 4.824130 4.851919 3.934754 4.694235 18 C 6.743007 4.424044 4.306139 3.689181 4.368761 19 C 10.484719 9.019356 8.975325 8.951179 9.298273 20 C 7.471284 5.407393 5.320672 4.953820 5.502237 21 C 8.470090 6.464537 6.576231 6.173020 6.794650 22 C 9.357368 7.544786 7.643863 7.372978 7.913311 23 C 9.361404 7.728719 7.674177 7.572037 7.966581 24 C 8.467455 6.870781 6.632401 6.621251 6.903273 25 C 7.482234 5.668520 5.374033 5.256402 5.590975 26 C 3.365616 2.533830 1.531952 2.554481 3.017745 27 C 3.818924 3.608965 2.547168 3.641927 3.685470 28 C 4.480828 4.751353 3.823156 4.789594 4.675720 29 C 4.765797 5.112138 4.369404 5.147174 5.115108 30 C 4.404465 4.417851 3.863473 4.443432 4.654593 31 C 3.703307 3.128120 2.571858 3.145042 3.634255 32 H 3.139571 4.479897 5.250723 6.679360 7.697282 33 H 1.080513 2.872350 3.646357 4.916845 5.988609 34 H 4.461211 2.678741 1.935992 2.489936 3.093655 35 H 4.933755 2.749752 2.174876 1.092453 2.157927 36 H 8.175911 5.780587 5.910025 4.970369 5.692709 37 H 8.712172 6.626181 6.873314 6.341970 7.070804 38 H 10.196315 8.410131 8.607797 8.304034 8.889739 39 H 8.714339 7.318526 6.966395 7.093556 7.244853 40 H 6.927723 5.170985 4.650904 4.631398 4.824000 41 H 4.122703 3.853526 2.742810 3.884743 3.841246 42 H 5.596440 6.160073 5.452891 6.197047 6.077030 43 H 5.032089 5.095109 4.710453 5.115948 5.364335 44 H 2.720629 1.090395 2.194266 2.819310 4.240559 45 H 3.305137 1.090127 2.184180 2.748679 4.203164 46 H 6.159068 4.254364 2.808303 2.179026 1.092182 47 H 6.900688 4.732477 3.531441 2.177504 1.093006 48 H 5.943735 4.266068 2.849256 2.183128 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240332 1.373218 0.000000 19 C 7.764492 6.629093 5.716259 0.000000 20 C 3.609971 2.541637 1.473703 4.242628 0.000000 21 C 4.741422 3.034891 2.509780 3.726775 1.406840 22 C 5.999723 4.416074 3.784349 2.458832 2.431351 23 C 6.349175 5.222128 4.284361 1.431904 2.810724 24 C 5.561057 4.958293 3.775801 2.458977 2.431510 25 C 4.174465 3.775896 2.495667 3.727850 1.406126 26 C 3.889980 6.286755 5.797490 10.346176 6.807366 27 C 4.901267 7.281338 6.599377 10.586272 7.418891 28 C 6.156003 8.573952 7.952788 11.925513 8.800376 29 C 6.608654 9.035079 8.600984 12.977097 9.599667 30 C 5.901087 8.261501 8.009383 12.792526 9.143755 31 C 4.558058 6.898732 6.654512 11.546139 7.811874 32 H 6.833760 8.037740 7.163485 9.055625 7.276702 33 H 5.770554 7.661972 7.279336 11.390766 8.155601 34 H 2.453126 4.218619 3.203547 7.139538 3.813551 35 H 2.123220 4.280091 4.347615 9.831860 5.720220 36 H 3.504331 1.079793 2.215863 6.624256 2.944899 37 H 4.849786 2.744991 2.735357 4.590775 2.165802 38 H 6.886871 5.076705 4.656666 2.681344 3.413577 39 H 6.200287 5.897119 4.644294 2.681915 3.413807 40 H 3.795728 4.049168 2.697325 4.599848 2.155295 41 H 4.922764 7.184106 6.326949 9.828642 6.960310 42 H 7.671894 10.100559 9.676496 13.995177 10.669408 43 H 6.543600 8.819046 8.708034 13.684115 9.917421 44 H 3.389588 5.160190 5.031479 9.923943 6.157080 45 H 2.580170 3.967435 3.577373 8.172788 4.521752 46 H 2.783154 4.824554 4.217324 8.615547 5.115572 47 H 2.696580 4.494935 4.407095 9.461099 5.595839 48 H 3.447981 5.727021 5.426176 10.280843 6.552447 21 22 23 24 25 21 C 0.000000 22 C 1.387750 0.000000 23 C 2.417962 1.406326 0.000000 24 C 2.795026 2.432121 1.405205 0.000000 25 C 2.419811 2.795238 2.418121 1.388935 0.000000 26 C 8.090475 9.133389 9.084272 7.965567 6.751883 27 C 8.760849 9.671085 9.422718 8.190905 7.102695 28 C 10.145617 11.056993 10.785252 9.531982 8.467262 29 C 10.908855 11.919744 11.774318 10.575557 9.429578 30 C 10.387677 11.498018 11.515274 10.411026 9.176424 31 C 9.030523 10.163729 10.241306 9.188836 7.923191 32 H 8.075710 8.535201 8.256299 7.469401 6.948647 33 H 9.177240 10.150166 10.216444 9.310116 8.244865 34 H 5.152820 6.046068 5.886270 4.757629 3.564150 35 H 6.828790 8.100483 8.429490 7.565899 6.187793 36 H 2.934404 4.259491 5.289288 5.302035 4.303111 37 H 1.084419 2.134106 3.394720 3.879233 3.408044 38 H 2.148568 1.084268 2.162083 3.414557 3.879486 39 H 3.879431 3.414814 2.161084 1.084410 2.149784 40 H 3.401681 3.878525 3.399585 2.143495 1.083306 41 H 8.319566 9.115481 8.735845 7.452196 6.465310 42 H 11.985511 12.985778 12.811841 11.592658 10.468211 43 H 11.115035 12.277641 12.378131 11.319870 10.052527 44 H 7.135542 8.295489 8.603035 7.813927 6.573071 45 H 5.478907 6.576964 6.864722 6.129615 4.936797 46 H 6.473091 7.463341 7.346941 6.188709 4.956824 47 H 6.792054 7.951818 8.114296 7.150548 5.836664 48 H 7.859824 8.966131 8.971229 7.856931 6.572021 26 27 28 29 30 26 C 0.000000 27 C 1.399567 0.000000 28 C 2.414873 1.389105 0.000000 29 C 2.837506 2.436824 1.388755 0.000000 30 C 2.453126 2.794207 2.386462 1.394487 0.000000 31 C 1.399365 2.384099 2.725407 2.400234 1.388056 32 H 5.650430 5.646539 6.462675 7.217128 7.221020 33 H 3.238141 3.796154 4.213217 4.187392 3.677140 34 H 3.210596 3.628192 5.015719 5.901984 5.657675 35 H 2.779434 4.058983 5.017225 5.077497 4.123187 36 H 7.339867 8.356627 9.643948 10.074279 9.256054 37 H 8.398930 9.209423 10.580767 11.230928 10.586017 38 H 10.114129 10.697452 12.085656 12.919031 12.451091 39 H 8.181502 8.222495 9.510554 10.646544 10.623585 40 H 5.927051 6.161442 7.504102 8.515836 8.354834 41 H 2.152283 1.081697 2.147865 3.409349 3.875750 42 H 3.921053 3.412580 2.151168 1.083760 2.167739 43 H 3.419239 3.877622 3.384520 2.167715 1.083987 44 H 2.762417 4.019333 4.961963 5.021536 4.081572 45 H 3.476448 4.508298 5.735945 6.163023 5.455953 46 H 3.342886 3.674657 4.752378 5.457240 5.239012 47 H 4.027152 4.747985 5.658379 5.979693 5.423896 48 H 2.687815 3.215592 3.949302 4.256014 3.864993 31 32 33 34 35 31 C 0.000000 32 H 6.485265 0.000000 33 H 3.161014 4.169274 0.000000 34 H 4.452981 5.079215 5.041978 0.000000 35 H 2.851555 7.157492 4.804165 3.492192 0.000000 36 H 7.895659 8.843419 8.576317 5.260242 5.223246 37 H 9.206398 8.538632 9.350774 5.686346 6.845751 38 H 11.100866 9.300610 10.990156 7.071562 8.969457 39 H 9.477694 7.508478 9.586334 5.035558 8.100425 40 H 7.160207 6.560717 7.657367 2.768746 5.645499 41 H 3.373545 5.322389 4.361034 3.192412 4.540713 42 H 3.394385 7.995569 4.952036 6.955443 6.083854 43 H 2.138629 8.002621 4.154014 6.577564 4.593624 44 H 2.831184 5.172322 2.674855 3.655506 2.564819 45 H 4.124572 4.622539 3.787934 2.567027 3.039744 46 H 4.264171 7.490523 6.343936 2.676655 3.066878 47 H 4.446582 8.654680 6.894807 3.901715 2.515492 48 H 3.082474 7.938618 5.820271 3.768305 2.478419 36 37 38 39 40 36 H 0.000000 37 H 2.308452 0.000000 38 H 4.716077 2.456978 0.000000 39 H 6.316516 4.963613 4.310767 0.000000 40 H 4.777712 4.305540 4.962781 2.471918 0.000000 41 H 8.260575 8.878154 10.163577 7.381646 5.478525 42 H 11.135771 12.313222 13.990438 11.622745 9.534514 43 H 9.764454 11.230445 13.199477 11.584945 9.273060 44 H 6.049843 7.156019 9.107362 8.321571 6.122896 45 H 4.872045 5.593704 7.400894 6.689296 4.611598 46 H 5.834962 6.906228 8.486095 6.415147 4.083734 47 H 5.385225 6.973969 8.877068 7.571240 5.187930 48 H 6.721876 8.137659 9.953066 8.122624 5.739360 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959283 2.527281 0.000000 44 H 4.506264 6.022230 4.556781 0.000000 45 H 4.587903 7.222048 6.105293 1.770830 0.000000 46 H 3.520497 6.409795 6.070857 4.785621 4.436485 47 H 4.920242 6.891692 6.000607 4.918900 4.847845 48 H 3.580882 5.150585 4.557662 4.433138 4.762068 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774518 1.770144 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): 0.2269094 0.0712259 0.0648081 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 3103.0589892260 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000185 0.000041 -0.000012 Rot= 1.000000 -0.000001 -0.000002 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 3678 3570. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 3665 730. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 5 cycles NFock= 5 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 0.000000757 0.000001930 0.000001508 2 9 0.000000678 0.000001929 0.000000491 3 9 -0.000001576 -0.000000596 -0.000001097 4 8 -0.000002189 -0.000000211 0.000000165 5 7 -0.000001890 0.000003535 -0.000000152 6 7 0.000005170 -0.000001961 -0.000002725 7 7 0.000001055 0.000001103 -0.000000598 8 7 -0.000000956 -0.000000017 0.000001463 9 7 -0.000000825 -0.000003026 -0.000002630 10 6 0.000001173 -0.000005558 0.000002627 11 6 0.000005804 -0.000003152 -0.000000834 12 6 0.000000209 -0.000002572 0.000001830 13 6 0.000002104 0.000003108 -0.000001955 14 6 -0.000003228 -0.000001567 0.000002046 15 6 -0.000000521 0.000003593 0.000001622 16 6 0.000001608 0.000001375 -0.000000085 17 6 -0.000001155 0.000001738 0.000000426 18 6 0.000001742 0.000001054 -0.000001841 19 6 0.000001535 -0.000003579 -0.000000645 20 6 -0.000000103 -0.000000680 0.000000776 21 6 0.000000542 0.000000109 -0.000002299 22 6 0.000002401 -0.000002009 -0.000001182 23 6 -0.000001724 -0.000001275 -0.000000807 24 6 -0.000000853 -0.000001781 -0.000001191 25 6 -0.000001657 -0.000001059 -0.000000132 26 6 -0.000001553 0.000001060 0.000001415 27 6 -0.000000469 0.000000207 -0.000001380 28 6 -0.000001400 -0.000000666 0.000001543 29 6 -0.000001382 0.000001308 0.000000093 30 6 0.000000522 0.000001189 0.000000064 31 6 -0.000000379 0.000001007 0.000003123 32 1 0.000003124 -0.000001837 -0.000001396 33 1 0.000001087 -0.000000214 0.000000041 34 1 0.000000598 -0.000000750 -0.000000342 35 1 -0.000000601 0.000002695 0.000000829 36 1 0.000000371 0.000001598 0.000001575 37 1 0.000000427 0.000000465 0.000000484 38 1 0.000000968 -0.000001290 -0.000000315 39 1 -0.000001006 -0.000002593 -0.000001580 40 1 -0.000001342 -0.000000622 -0.000001651 41 1 -0.000001036 -0.000000844 -0.000000824 42 1 -0.000001339 0.000001039 0.000000007 43 1 -0.000000512 0.000002306 0.000001057 44 1 0.000001228 0.000001297 0.000000025 45 1 0.000002045 0.000000649 0.000001261 46 1 -0.000002154 0.000000478 -0.000000021 47 1 -0.000003034 0.000001146 0.000000925 48 1 -0.000002260 0.000001943 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005804 RMS 0.000001728 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 0.000002137 RMS 0.000000585 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-09 DEPred=-1.05D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 5.89D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 0 Eigenvalues --- 0.00074 0.00225 0.00235 0.00358 0.00427 Eigenvalues --- 0.00795 0.00908 0.01249 0.01530 0.01581 Eigenvalues --- 0.01738 0.01814 0.01929 0.01997 0.02019 Eigenvalues --- 0.02082 0.02091 0.02117 0.02128 0.02129 Eigenvalues --- 0.02133 0.02163 0.02165 0.02166 0.02188 Eigenvalues --- 0.02195 0.02216 0.02224 0.02237 0.02312 Eigenvalues --- 0.02421 0.02438 0.03023 0.03595 0.04363 Eigenvalues --- 0.04618 0.04797 0.05124 0.05439 0.05539 Eigenvalues --- 0.05571 0.05924 0.06596 0.06733 0.06917 Eigenvalues --- 0.07365 0.08368 0.08513 0.09747 0.12430 Eigenvalues --- 0.14656 0.15754 0.15925 0.15966 0.15999 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16041 0.16102 0.16282 0.17100 0.18180 Eigenvalues --- 0.19002 0.19238 0.20225 0.22005 0.22032 Eigenvalues --- 0.22203 0.22856 0.23032 0.23348 0.23668 Eigenvalues --- 0.23916 0.24206 0.24671 0.24825 0.24977 Eigenvalues --- 0.24998 0.25132 0.25314 0.25782 0.26427 Eigenvalues --- 0.27004 0.28204 0.28702 0.29392 0.29725 Eigenvalues --- 0.31690 0.32121 0.33928 0.34378 0.34485 Eigenvalues --- 0.34585 0.34823 0.34949 0.35240 0.35351 Eigenvalues --- 0.35387 0.35410 0.35467 0.35478 0.35503 Eigenvalues --- 0.35717 0.35879 0.35953 0.36199 0.37183 Eigenvalues --- 0.37437 0.38444 0.40861 0.41293 0.41880 Eigenvalues --- 0.42429 0.43330 0.44799 0.45183 0.45781 Eigenvalues --- 0.46008 0.46193 0.46432 0.46960 0.47250 Eigenvalues --- 0.47433 0.48455 0.49203 0.49780 0.50964 Eigenvalues --- 0.51475 0.51853 0.53133 0.54311 0.58824 Eigenvalues --- 0.63214 0.63689 1.26346 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.99797010D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.85182 0.41124 -0.36374 -0.08784 0.18852 Iteration 1 RMS(Cart)= 0.00004158 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26293 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57354 0.00000 0.00000 0.00000 0.00000 2.57354 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50395 0.00000 0.00000 0.00000 0.00000 2.50395 R11 2.57697 0.00000 0.00000 0.00000 0.00001 2.57698 R12 2.50537 0.00000 0.00000 0.00000 0.00000 2.50537 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04187 0.00000 0.00000 0.00000 0.00000 2.04187 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97907 0.00000 0.00001 0.00000 0.00001 2.97908 R22 2.89497 0.00000 0.00000 0.00000 -0.00001 2.89496 R23 2.91590 0.00000 0.00000 -0.00001 -0.00001 2.91590 R24 2.85522 0.00000 0.00000 0.00000 -0.00001 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06392 R27 2.06548 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06416 0.00000 0.00000 0.00000 0.00000 2.06416 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R36 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R37 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65545 0.00000 0.00000 0.00000 0.00000 2.65545 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64480 0.00000 0.00000 0.00000 0.00000 2.64480 R44 2.64442 0.00000 0.00000 0.00000 0.00000 2.64441 R45 2.62503 0.00000 0.00000 0.00000 0.00000 2.62503 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86090 0.00000 0.00001 0.00000 0.00001 1.86091 A3 1.90944 0.00000 0.00000 0.00000 0.00000 1.90944 A4 2.11305 0.00000 -0.00001 0.00000 -0.00001 2.11303 A5 2.26056 0.00000 0.00001 0.00000 0.00001 2.26057 A6 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A7 1.78650 0.00000 0.00000 0.00000 0.00000 1.78649 A8 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A9 2.01084 0.00000 0.00000 0.00001 0.00000 2.01084 A10 2.12183 0.00000 0.00000 0.00000 0.00001 2.12184 A11 2.15049 0.00000 0.00000 -0.00001 -0.00001 2.15048 A12 1.93056 0.00000 0.00000 0.00000 0.00000 1.93057 A13 2.14592 0.00000 -0.00001 0.00000 -0.00001 2.14591 A14 2.20665 0.00000 0.00001 0.00000 0.00001 2.20665 A15 1.97767 0.00000 0.00000 0.00000 -0.00001 1.97767 A16 1.89272 0.00000 0.00000 0.00000 0.00000 1.89272 A17 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92533 0.00000 0.00000 0.00000 0.00000 1.92533 A19 1.91182 0.00000 0.00000 0.00001 0.00001 1.91183 A20 1.89553 0.00000 0.00000 0.00000 0.00001 1.89553 A21 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A22 1.92325 0.00000 0.00000 0.00000 0.00000 1.92324 A23 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A24 1.90639 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A26 1.92897 0.00000 0.00000 0.00000 0.00001 1.92898 A27 1.95010 0.00000 0.00000 -0.00001 0.00000 1.95009 A28 1.93446 0.00000 0.00000 0.00000 -0.00001 1.93446 A29 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A30 1.91046 0.00000 0.00001 0.00000 0.00001 1.91047 A31 1.89759 0.00000 0.00000 0.00000 0.00000 1.89760 A32 1.88866 0.00000 0.00000 0.00001 0.00000 1.88866 A33 1.92668 0.00000 0.00000 0.00000 0.00001 1.92668 A34 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A35 1.93221 0.00000 0.00000 0.00000 -0.00001 1.93221 A36 1.89565 0.00000 0.00000 0.00000 0.00000 1.89564 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98016 0.00000 0.00000 0.00000 0.00000 1.98016 A40 2.14043 0.00000 -0.00001 0.00000 0.00000 2.14043 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0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.605284D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977431 7.980599 6.708606 2 9 0 -1.991735 10.824051 2.785500 3 9 0 2.387036 9.339002 -0.084558 4 8 0 1.104534 8.427258 4.469102 5 7 0 1.121100 11.245998 5.076516 6 7 0 2.163521 10.971535 5.908798 7 7 0 2.663939 12.727980 4.560013 8 7 0 -0.490394 7.369502 6.505033 9 7 0 3.757219 4.163884 12.008546 10 6 0 3.056605 11.885178 5.557567 11 6 0 1.442359 12.292360 4.284921 12 6 0 -0.095488 10.449492 5.109398 13 6 0 -0.042007 9.199695 4.172506 14 6 0 -1.346502 8.339168 4.379916 15 6 0 -1.371389 7.106578 3.451997 16 6 0 -1.471115 7.889924 5.817104 17 6 0 -2.190497 7.269948 8.071352 18 6 0 -0.870176 7.017186 7.791003 19 6 0 2.974236 4.648849 11.296300 20 6 0 0.118077 6.415064 8.703475 21 6 0 -0.127259 6.323391 10.085719 22 6 0 0.801913 5.743594 10.937968 23 6 0 2.010811 5.244944 10.420609 24 6 0 2.271050 5.337191 9.042795 25 6 0 1.332143 5.916401 8.198928 26 6 0 0.079775 9.647034 2.712395 27 6 0 1.193334 9.283403 1.946530 28 6 0 1.297358 9.707413 0.627817 29 6 0 0.329012 10.491966 0.015097 30 6 0 -0.786473 10.862357 0.765493 31 6 0 -0.887847 10.438351 2.083312 32 1 0 4.021328 11.949800 6.042323 33 1 0 0.767092 12.699551 3.546192 34 1 0 0.930067 7.984148 5.323859 35 1 0 -2.204827 8.972687 4.144575 36 1 0 -2.741101 7.065080 8.977341 37 1 0 -1.044566 6.722006 10.504791 38 1 0 0.602358 5.681290 12.001892 39 1 0 3.202419 4.953190 8.641498 40 1 0 1.531648 5.979054 7.135995 41 1 0 1.970318 8.671818 2.385082 42 1 0 0.446168 10.802264 -1.016661 43 1 0 -1.575938 11.473172 0.342790 44 1 0 -0.934872 11.090382 4.837999 45 1 0 -0.224874 10.125646 6.142238 46 1 0 -0.492013 6.482329 3.624832 47 1 0 -2.266430 6.508682 3.641965 48 1 0 -1.381846 7.412616 2.403488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944448 0.000000 3 F 8.761840 5.442081 0.000000 4 O 4.677319 4.262161 4.817875 0.000000 5 N 5.488579 3.887998 5.645875 2.883491 0.000000 6 N 6.001231 5.200278 6.215742 3.109265 1.361861 7 N 7.679787 5.333774 5.756205 4.575612 2.200772 8 N 2.569092 5.293662 7.455284 2.794219 4.434501 9 N 9.381482 12.746485 13.225068 9.058494 10.254682 10 C 7.278752 5.856286 6.226147 4.117348 2.094312 11 C 6.633255 4.024574 5.357900 3.884208 1.350816 12 C 4.118069 3.022672 5.862874 2.437101 1.454506 13 C 4.066289 2.892017 4.903290 1.413925 2.521390 14 C 2.865536 3.022107 5.905126 2.454239 3.876076 15 C 3.734807 3.827356 5.622872 2.984776 5.097681 16 C 1.752708 4.250973 7.198248 2.956316 4.304798 17 C 1.726664 6.372706 9.578813 5.017249 5.978686 18 C 2.557396 6.387893 8.833160 4.113733 5.405226 19 C 8.220088 11.628745 12.323404 8.023889 9.254307 20 C 4.001572 7.675473 9.535571 4.790817 6.123627 21 C 4.719609 8.776412 10.901841 6.122904 7.133202 22 C 6.097142 10.003912 11.701951 7.009983 8.045803 23 C 6.793036 10.268480 11.281019 6.809470 8.084773 24 C 6.323179 9.350439 9.966771 5.641625 7.208866 25 C 5.005437 8.027353 9.024585 4.501978 6.180501 26 C 5.300303 2.383667 3.638858 2.371499 3.038109 27 C 6.462967 3.636225 2.356552 2.665379 3.695106 28 C 7.630970 4.089085 1.352998 4.053573 4.710544 29 C 7.876712 3.629226 2.361084 4.970173 5.178216 30 C 6.958837 2.352563 3.621375 4.818956 4.729791 31 C 5.639171 1.363966 4.078368 3.702171 3.694243 32 H 8.073482 6.930450 6.857540 4.836426 3.136789 33 H 6.803736 3.421590 5.205752 4.383847 2.140100 34 H 4.145609 4.800546 5.762757 0.978465 3.276787 35 H 2.855768 2.306521 6.253396 3.369670 4.135002 36 H 2.457883 7.282191 10.657699 6.080185 6.900226 37 H 4.441964 8.792687 11.434985 6.629936 7.390723 38 H 6.791214 10.868265 12.753282 8.033395 8.899208 39 H 7.147855 9.784629 9.800217 5.820580 7.525983 40 H 4.951832 7.403718 8.009827 3.645332 5.670159 41 H 6.606880 4.526622 2.591894 2.269919 3.819867 42 H 8.908567 4.516667 2.603252 6.013959 6.146482 43 H 7.394989 2.561461 4.521335 5.786966 5.452869 44 H 4.164369 2.323928 6.191444 3.374536 2.075602 45 H 3.535331 3.857105 6.798079 2.729694 2.050024 46 H 4.234593 4.669497 5.496279 2.654148 5.234698 47 H 3.475104 4.408106 6.599426 3.965915 5.997953 48 H 4.626287 3.486515 4.909766 3.387970 5.301380 6 7 8 9 10 6 N 0.000000 7 N 2.270404 0.000000 8 N 4.513691 6.515076 0.000000 9 N 9.278519 11.402616 7.655512 0.000000 10 C 1.325031 1.363677 5.819814 10.085850 0.000000 11 C 2.213962 1.325782 5.735762 11.449240 2.095523 12 C 2.452486 3.620465 3.404422 10.097053 3.492527 13 C 3.319410 4.463306 2.998556 10.059673 4.328003 14 C 4.646192 5.947919 2.487829 10.083499 5.774808 15 C 5.785270 7.007976 3.188465 10.400798 6.846574 16 C 4.766059 6.487352 1.306101 8.919238 6.043978 17 C 6.110308 8.104638 2.313788 7.779746 7.426409 18 C 5.327559 7.452679 1.386390 6.880537 6.641174 19 C 8.346185 10.523602 6.508599 1.164280 9.236033 20 C 5.723241 7.968851 2.472718 5.406909 6.960878 21 C 6.655794 8.907467 3.748003 4.842511 7.846950 22 C 7.380915 9.639870 4.895360 3.517877 8.470620 23 C 7.292023 9.527275 5.108963 2.596185 8.296720 24 C 6.448204 8.652945 4.265688 3.518668 7.459226 25 C 5.611619 7.836644 2.881392 4.844121 6.751064 26 C 4.038972 4.425361 4.460533 11.402059 4.686770 27 C 4.414818 4.567065 5.222826 11.577010 4.824997 28 C 5.498818 5.143300 6.572941 12.895837 5.669219 29 C 6.191213 5.577446 7.248481 13.987138 6.332438 30 C 5.930259 5.457497 6.725327 13.853553 6.227310 31 C 4.922344 4.898126 5.396983 12.627583 5.451831 32 H 2.103872 2.155298 6.445841 9.812546 1.081598 33 H 3.243140 2.150969 6.224583 12.385875 3.154473 34 H 3.284516 5.108201 1.946965 8.201967 4.449137 35 H 5.117650 6.162767 3.328851 10.977824 6.177525 36 H 6.980807 8.988642 3.357181 7.735200 8.278986 37 H 7.033738 9.228495 4.089550 5.644680 8.243360 38 H 8.218863 10.454066 5.853172 3.500817 9.275822 39 H 6.690847 8.797490 4.903051 3.502545 7.588435 40 H 5.179783 7.312029 2.533795 5.655949 6.300733 41 H 4.212197 4.654448 4.972437 10.776156 4.644390 42 H 7.137222 6.302872 8.320871 14.989569 7.155946 43 H 6.724257 6.110325 7.482764 14.763405 6.987425 44 H 3.280361 3.963640 4.101404 11.018568 4.132961 45 H 2.544495 4.197716 2.792571 9.263544 3.769072 46 H 5.693974 7.059940 3.013742 9.680797 6.746772 47 H 6.684313 7.989431 3.477423 10.572705 7.804546 48 H 6.125580 7.019407 4.197525 11.367558 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537892 0.000000 13 C 3.432282 1.562888 0.000000 14 C 4.838853 2.559423 1.576462 0.000000 15 C 5.958462 3.943345 2.582155 1.543027 0.000000 16 C 5.497032 2.990751 2.542155 1.510913 2.493453 17 C 7.263561 4.824079 4.851899 3.934750 4.694259 18 C 6.742988 4.424011 4.306126 3.689178 4.368773 19 C 10.484720 9.019336 8.975319 8.951179 9.298279 20 C 7.471275 5.407366 5.320664 4.953819 5.502247 21 C 8.470038 6.464479 6.576205 6.173013 6.794668 22 C 9.357326 7.544736 7.643841 7.372973 7.913327 23 C 9.361403 7.728698 7.674171 7.572036 7.966587 24 C 8.467495 6.870789 6.632411 6.621252 6.903269 25 C 7.482276 5.668531 5.374046 5.256404 5.590971 26 C 3.365594 2.533827 1.531949 2.554488 3.017748 27 C 3.818889 3.608955 2.547164 3.641939 3.685485 28 C 4.480780 4.751343 3.823153 4.789607 4.675740 29 C 4.765749 5.112133 4.369402 5.147187 5.115124 30 C 4.404427 4.417853 3.863472 4.443441 4.654600 31 C 3.703282 3.128123 2.571857 3.145048 3.634256 32 H 3.139569 4.479894 5.250713 6.679360 7.697271 33 H 1.080514 2.872354 3.646355 4.916840 5.988598 34 H 4.461225 2.678745 1.935999 2.489946 3.093654 35 H 4.933750 2.749754 2.174880 1.092453 2.157926 36 H 8.175855 5.780528 5.910002 4.970365 5.692738 37 H 8.712085 6.626098 6.873274 6.341961 7.070828 38 H 10.196248 8.410066 8.607767 8.304028 8.889760 39 H 8.714413 7.318556 6.966418 7.093561 7.244841 40 H 6.927802 5.171024 4.650934 4.631399 4.823980 41 H 4.122676 3.853514 2.742807 3.884754 3.841261 42 H 5.596389 6.160068 5.452890 6.197060 6.077048 43 H 5.032056 5.095116 4.710454 5.115957 5.364340 44 H 2.720638 1.090396 2.194263 2.819301 4.240548 45 H 3.305139 1.090127 2.184186 2.748696 4.203173 46 H 6.159057 4.254357 2.808297 2.179027 1.092182 47 H 6.900684 4.732476 3.531441 2.177502 1.093008 48 H 5.943722 4.266061 2.849253 2.183121 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446122 0.000000 18 C 2.240330 1.373219 0.000000 19 C 7.764490 6.629096 5.716260 0.000000 20 C 3.609970 2.541637 1.473703 4.242629 0.000000 21 C 4.741418 3.034896 2.509781 3.726778 1.406838 22 C 5.999720 4.416080 3.784351 2.458832 2.431350 23 C 6.349172 5.222129 4.284362 1.431905 2.810724 24 C 5.561055 4.958291 3.775800 2.458978 2.431510 25 C 4.174462 3.775891 2.495664 3.727851 1.406125 26 C 3.889976 6.286739 5.797479 10.346168 6.807359 27 C 4.901267 7.281329 6.599369 10.586261 7.418885 28 C 6.156006 8.573948 7.952783 11.925499 8.800370 29 C 6.608658 9.035074 8.600980 12.977086 9.599663 30 C 5.901090 8.261492 8.009378 12.792518 9.143751 31 C 4.558057 6.898717 6.654503 11.546132 7.811867 32 H 6.833758 8.037707 7.163475 9.055637 7.276702 33 H 5.770539 7.661918 7.279308 11.390762 8.155584 34 H 2.453129 4.218615 3.203543 7.139531 3.813549 35 H 2.123220 4.280082 4.347610 9.831859 5.720217 36 H 3.504331 1.079793 2.215865 6.624260 2.944898 37 H 4.849782 2.744999 2.735359 4.590778 2.165801 38 H 6.886868 5.076713 4.656668 2.681343 3.413577 39 H 6.200285 5.897115 4.644292 2.681914 3.413807 40 H 3.795720 4.049156 2.697316 4.599852 2.155291 41 H 4.922763 7.184099 6.326942 9.828629 6.960303 42 H 7.671900 10.100556 9.676493 13.995166 10.669405 43 H 6.543605 8.819039 8.708030 13.684110 9.917419 44 H 3.389563 5.160125 5.031436 9.923917 6.157045 45 H 2.580171 3.967387 3.577340 8.172757 4.521721 46 H 2.783168 4.824597 4.217353 8.615565 5.115599 47 H 2.696587 4.494970 4.407109 9.461100 5.595848 48 H 3.447980 5.727037 5.426185 10.280854 6.552458 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795026 2.432120 1.405206 0.000000 25 C 2.419810 2.795237 2.418121 1.388936 0.000000 26 C 8.090450 9.133367 9.084264 7.965576 6.751895 27 C 8.760824 9.671061 9.422708 8.190912 7.102707 28 C 10.145593 11.056968 10.785240 9.531987 8.467272 29 C 10.908832 11.919722 11.774309 10.575563 9.429589 30 C 10.387655 11.497998 11.515267 10.411034 9.176435 31 C 9.030499 10.163708 10.241299 9.188845 7.923203 32 H 8.075661 8.535160 8.256310 7.469465 6.948709 33 H 9.177183 10.150118 10.216438 9.310149 8.244898 34 H 5.152802 6.046051 5.886264 4.757637 3.564164 35 H 6.828781 8.100477 8.429488 7.565901 6.187796 36 H 2.934412 4.259499 5.289290 5.302032 4.303105 37 H 1.084420 2.134108 3.394721 3.879234 3.408042 38 H 2.148570 1.084268 2.162081 3.414556 3.879484 39 H 3.879431 3.414812 2.161084 1.084410 2.149785 40 H 3.401678 3.878525 3.399588 2.143499 1.083306 41 H 8.319540 9.115455 8.735834 7.452202 6.465322 42 H 11.985490 12.985756 12.811833 11.592665 10.468223 43 H 11.115016 12.277624 12.378127 11.319879 10.052539 44 H 7.135475 8.295432 8.603007 7.813927 6.573072 45 H 5.478842 6.576906 6.864692 6.129614 4.936802 46 H 6.473127 7.463373 7.346961 6.188714 4.956831 47 H 6.792080 7.951839 8.114298 7.150530 5.836645 48 H 7.859839 8.966147 8.971240 7.856935 6.572025 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837507 2.436823 1.388756 0.000000 30 C 2.453125 2.794204 2.386462 1.394486 0.000000 31 C 1.399364 2.384099 2.725409 2.400236 1.388058 32 H 5.650397 5.646481 6.462599 7.217058 7.220971 33 H 3.238129 3.796138 4.213191 4.187359 3.677109 34 H 3.210596 3.628185 5.015710 5.901980 5.657675 35 H 2.779440 4.058995 5.017241 5.077513 4.123199 36 H 7.339849 8.356617 9.643943 10.074272 9.256043 37 H 8.398891 9.209386 10.580731 11.230894 10.585983 38 H 10.114097 10.697419 12.085622 12.919000 12.451062 39 H 8.181524 8.222516 9.510572 10.646563 10.623604 40 H 5.927078 6.161472 7.504128 8.515862 8.354857 41 H 2.152285 1.081697 2.147862 3.409347 3.875748 42 H 3.921053 3.412579 2.151170 1.083760 2.167739 43 H 3.419239 3.877620 3.384520 2.167714 1.083987 44 H 2.762418 4.019332 4.961964 5.021542 4.081583 45 H 3.476450 4.508287 5.735935 6.163022 5.455962 46 H 3.342880 3.674658 4.752380 5.457239 5.239005 47 H 4.027161 4.748004 5.658405 5.979719 5.423914 48 H 2.687821 3.215619 3.949333 4.256036 3.864998 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.160992 4.169274 0.000000 34 H 4.452984 5.079220 5.041992 0.000000 35 H 2.851563 7.157489 4.804152 3.492202 0.000000 36 H 7.895641 8.843374 8.576250 5.260237 5.223235 37 H 9.206361 8.538544 9.350682 5.686320 6.845737 38 H 11.100836 9.300539 10.990085 7.071540 8.969448 39 H 9.477714 7.508586 9.586400 5.035576 8.100431 40 H 7.160230 6.560825 7.657435 2.768780 5.645501 41 H 3.373545 5.322332 4.361027 3.192400 4.540724 42 H 3.394387 7.995491 4.952002 6.955439 6.083871 43 H 2.138631 8.002577 4.153984 6.577567 4.593636 44 H 2.831194 5.172322 2.674859 3.655509 2.564811 45 H 4.124585 4.622527 3.787933 2.567030 3.039768 46 H 4.264162 7.490511 6.343925 2.676652 3.066879 47 H 4.446592 8.654673 6.894801 3.901712 2.515498 48 H 3.082469 7.938604 5.820256 3.768309 2.478407 36 37 38 39 40 36 H 0.000000 37 H 2.308470 0.000000 38 H 4.716089 2.456982 0.000000 39 H 6.316510 4.963613 4.310765 0.000000 40 H 4.777698 4.305536 4.962781 2.471924 0.000000 41 H 8.260567 8.878117 10.163543 7.381667 5.478557 42 H 11.135768 12.313190 13.990407 11.622763 9.534539 43 H 9.764444 11.230414 13.199451 11.584965 9.273083 44 H 6.049767 7.155926 9.107289 8.321593 6.122923 45 H 4.871989 5.593615 7.400821 6.689315 4.611632 46 H 5.835012 6.906272 8.486132 6.415141 4.083719 47 H 5.385270 6.974011 8.877099 7.571208 5.187885 48 H 6.721897 8.137678 9.953085 8.122624 5.739353 41 42 43 44 45 41 H 0.000000 42 H 4.293447 0.000000 43 H 4.959281 2.527279 0.000000 44 H 4.506260 6.022236 4.556797 0.000000 45 H 4.587887 7.222046 6.105309 1.770834 0.000000 46 H 3.520499 6.409796 6.070849 4.785609 4.436492 47 H 4.920258 6.891722 6.000624 4.918894 4.847859 48 H 3.580912 5.150609 4.557660 4.433125 4.762076 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770144 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): 0.2269106 0.0712260 0.0648083 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 3103.0619635805 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.000045 0.000010 -0.000014 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= 41181075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3705 3542. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 1829. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3665 730. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000134 0.000001972 0.000001434 2 9 0.000000733 0.000002040 0.000001212 3 9 -0.000001471 -0.000000732 -0.000001182 4 8 -0.000000686 -0.000000018 -0.000001193 5 7 0.000000604 -0.000000952 -0.000001642 6 7 0.000002599 0.000000827 -0.000000064 7 7 0.000002821 -0.000002569 -0.000001164 8 7 -0.000001123 0.000000410 0.000000350 9 7 -0.000000907 -0.000002928 -0.000002767 10 6 0.000003460 -0.000002834 0.000000341 11 6 0.000001277 -0.000000038 0.000002333 12 6 0.000001341 -0.000000987 -0.000000315 13 6 0.000000192 0.000001020 0.000000380 14 6 -0.000000558 0.000000556 0.000001276 15 6 -0.000002149 0.000002177 0.000000839 16 6 0.000000847 0.000001461 0.000000687 17 6 -0.000000267 0.000001541 0.000000786 18 6 0.000000498 0.000000509 -0.000000117 19 6 0.000001072 -0.000003522 -0.000000891 20 6 -0.000000105 -0.000000411 0.000000248 21 6 0.000000680 -0.000000429 -0.000000624 22 6 0.000000701 -0.000001149 -0.000001308 23 6 -0.000000633 -0.000001617 -0.000001179 24 6 -0.000001233 -0.000001491 -0.000001576 25 6 -0.000000391 -0.000001410 -0.000000572 26 6 -0.000000538 0.000000554 0.000000566 27 6 -0.000000255 -0.000000304 -0.000000888 28 6 -0.000002413 0.000000191 0.000000927 29 6 -0.000000778 0.000000997 -0.000000033 30 6 0.000000147 0.000001222 0.000000678 31 6 -0.000000749 0.000001348 0.000001181 32 1 0.000003027 -0.000002363 -0.000001182 33 1 0.000001943 0.000000218 0.000000239 34 1 -0.000000649 -0.000000597 0.000000452 35 1 -0.000000437 0.000002267 0.000001012 36 1 0.000000553 0.000001482 0.000001375 37 1 0.000000700 0.000000318 0.000000503 38 1 0.000000817 -0.000001224 -0.000000275 39 1 -0.000000867 -0.000002605 -0.000001812 40 1 -0.000000998 -0.000000994 -0.000001117 41 1 -0.000001363 -0.000000499 -0.000000673 42 1 -0.000001336 0.000000953 0.000000297 43 1 -0.000000443 0.000002216 0.000001262 44 1 0.000001148 0.000001226 0.000000483 45 1 0.000001575 0.000000278 0.000000615 46 1 -0.000002015 0.000000753 0.000000176 47 1 -0.000002424 0.000001574 0.000000778 48 1 -0.000002080 0.000001563 0.000000144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003522 RMS 0.000001318 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 0.000001563 RMS 0.000000306 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= -1.61D-10 DEPred=-3.61D-10 R= 4.48D-01 Trust test= 4.48D-01 RLast= 1.61D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 1 ITU= 0 Eigenvalues --- 0.00076 0.00213 0.00231 0.00377 0.00428 Eigenvalues --- 0.00792 0.00908 0.01289 0.01494 0.01580 Eigenvalues --- 0.01739 0.01814 0.01933 0.02000 0.02020 Eigenvalues --- 0.02082 0.02090 0.02120 0.02129 0.02132 Eigenvalues --- 0.02136 0.02162 0.02165 0.02167 0.02188 Eigenvalues --- 0.02195 0.02216 0.02228 0.02243 0.02329 Eigenvalues --- 0.02421 0.02440 0.03112 0.04340 0.04452 Eigenvalues --- 0.04810 0.05085 0.05218 0.05481 0.05524 Eigenvalues --- 0.05597 0.05895 0.06600 0.06803 0.06977 Eigenvalues --- 0.07378 0.08365 0.08464 0.09689 0.11978 Eigenvalues --- 0.14274 0.15760 0.15920 0.15965 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16008 0.16011 Eigenvalues --- 0.16046 0.16063 0.16358 0.17074 0.18202 Eigenvalues --- 0.19010 0.19223 0.19911 0.21992 0.22146 Eigenvalues --- 0.22211 0.22911 0.23006 0.23374 0.23706 Eigenvalues --- 0.23902 0.24085 0.24665 0.24802 0.24957 Eigenvalues --- 0.24997 0.25220 0.25360 0.25779 0.26484 Eigenvalues --- 0.26996 0.28130 0.28748 0.29405 0.29545 Eigenvalues --- 0.31808 0.32304 0.34006 0.34325 0.34501 Eigenvalues --- 0.34543 0.34790 0.34944 0.35237 0.35341 Eigenvalues --- 0.35385 0.35412 0.35464 0.35482 0.35509 Eigenvalues --- 0.35708 0.35882 0.35952 0.36047 0.37048 Eigenvalues --- 0.37766 0.38658 0.40734 0.41221 0.41868 Eigenvalues --- 0.42439 0.43294 0.44805 0.45111 0.45185 Eigenvalues --- 0.45904 0.46179 0.46272 0.46820 0.47185 Eigenvalues --- 0.47437 0.48343 0.48739 0.49755 0.50905 Eigenvalues --- 0.51717 0.52038 0.53368 0.54341 0.58327 Eigenvalues --- 0.63632 0.64097 1.26432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.79127021D-11. DidBck=T Rises=F RFO-DIIS coefs: 0.72067 0.35629 -0.05792 -0.11017 0.09113 Iteration 1 RMS(Cart)= 0.00001456 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57354 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50395 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50537 0.00000 0.00000 0.00000 0.00000 2.50537 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 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Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-7.666188D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977429 7.980605 6.708608 2 9 0 -1.991739 10.824048 2.785492 3 9 0 2.387032 9.338992 -0.084564 4 8 0 1.104535 8.427266 4.469102 5 7 0 1.121099 11.246005 5.076517 6 7 0 2.163521 10.971532 5.908796 7 7 0 2.663949 12.727979 4.560021 8 7 0 -0.490391 7.369512 6.505039 9 7 0 3.757216 4.163869 12.008541 10 6 0 3.056615 11.885167 5.557568 11 6 0 1.442361 12.292377 4.284937 12 6 0 -0.095490 10.449500 5.109390 13 6 0 -0.042006 9.199700 4.172504 14 6 0 -1.346501 8.339171 4.379920 15 6 0 -1.371387 7.106578 3.452006 16 6 0 -1.471110 7.889934 5.817109 17 6 0 -2.190497 7.269951 8.071354 18 6 0 -0.870174 7.017193 7.791007 19 6 0 2.974234 4.648839 11.296297 20 6 0 0.118077 6.415068 8.703478 21 6 0 -0.127268 6.323374 10.085719 22 6 0 0.801904 5.743572 10.937966 23 6 0 2.010810 5.244939 10.420607 24 6 0 2.271056 5.337208 9.042797 25 6 0 1.332150 5.916421 8.198932 26 6 0 0.079774 9.647034 2.712391 27 6 0 1.193333 9.283402 1.946526 28 6 0 1.297354 9.707405 0.627812 29 6 0 0.329007 10.491954 0.015088 30 6 0 -0.786479 10.862346 0.765484 31 6 0 -0.887851 10.438345 2.083305 32 1 0 4.021341 11.949778 6.042318 33 1 0 0.767094 12.699579 3.546214 34 1 0 0.930075 7.984166 5.323865 35 1 0 -2.204827 8.972689 4.144577 36 1 0 -2.741103 7.065081 8.977342 37 1 0 -1.044581 6.721974 10.504791 38 1 0 0.602342 5.681251 12.001887 39 1 0 3.202431 4.953220 8.641501 40 1 0 1.531661 5.979092 7.136001 41 1 0 1.970319 8.671821 2.385081 42 1 0 0.446160 10.802247 -1.016672 43 1 0 -1.575946 11.473156 0.342778 44 1 0 -0.934871 11.090391 4.837980 45 1 0 -0.224885 10.125658 6.142231 46 1 0 -0.492006 6.482334 3.624839 47 1 0 -2.266422 6.508676 3.641981 48 1 0 -1.381851 7.412610 2.403495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944451 0.000000 3 F 8.761840 5.442081 0.000000 4 O 4.677320 4.262162 4.817875 0.000000 5 N 5.488578 3.888008 5.645886 2.883490 0.000000 6 N 6.001226 5.200286 6.215747 3.109254 1.361862 7 N 7.679787 5.333792 5.756221 4.575605 2.200773 8 N 2.569092 5.293667 7.455286 2.794222 4.434498 9 N 9.381482 12.746494 13.225071 9.058499 10.254692 10 C 7.278749 5.856300 6.226154 4.117335 2.094316 11 C 6.633257 4.024595 5.357931 3.884215 1.350815 12 C 4.118071 3.022673 5.862875 2.437101 1.454507 13 C 4.066291 2.892018 4.903290 1.413925 2.521392 14 C 2.865534 3.022110 5.905127 2.454239 3.876077 15 C 3.734803 3.827357 5.622873 2.984776 5.097683 16 C 1.752708 4.250975 7.198248 2.956315 4.304792 17 C 1.726664 6.372711 9.578815 5.017253 5.978688 18 C 2.557395 6.387898 8.833162 4.113737 5.405226 19 C 8.220088 11.628754 12.323406 8.023894 9.254316 20 C 4.001571 7.675480 9.535574 4.790822 6.123630 21 C 4.719609 8.776425 10.901849 6.122915 7.133219 22 C 6.097142 10.003925 11.701959 7.009993 8.045821 23 C 6.793036 10.268488 11.281021 6.809475 8.084780 24 C 6.323178 9.350439 9.966767 5.641623 7.208860 25 C 5.005436 8.027351 9.024581 4.501975 6.180492 26 C 5.300304 2.383667 3.638858 2.371498 3.038117 27 C 6.462968 3.636226 2.356551 2.665378 3.695114 28 C 7.630969 4.089084 1.352998 4.053572 4.710555 29 C 7.876712 3.629226 2.361084 4.970173 5.178229 30 C 6.958837 2.352563 3.621375 4.818956 4.729805 31 C 5.639171 1.363966 4.078368 3.702171 3.694254 32 H 8.073479 6.930463 6.857540 4.836409 3.136794 33 H 6.803742 3.421618 5.205794 4.383862 2.140099 34 H 4.145613 4.800549 5.762758 0.978465 3.276776 35 H 2.855766 2.306524 6.253397 3.369671 4.135004 36 H 2.457883 7.282197 10.657700 6.080190 6.900230 37 H 4.441965 8.792707 11.434998 6.629952 7.390750 38 H 6.791215 10.868283 12.753293 8.033408 8.899233 39 H 7.147853 9.784624 9.800208 5.820573 7.525968 40 H 4.951829 7.403708 8.009816 3.645318 5.670133 41 H 6.606881 4.526623 2.591893 2.269919 3.819872 42 H 8.908567 4.516666 2.603252 6.013959 6.146496 43 H 7.394989 2.561459 4.521335 5.786966 5.452883 44 H 4.164380 2.323923 6.191436 3.374534 2.075603 45 H 3.535327 3.857100 6.798083 2.729699 2.050024 46 H 4.234592 4.669495 5.496273 2.654144 5.234695 47 H 3.475097 4.408114 6.599429 3.965914 5.997956 48 H 4.626281 3.486516 4.909772 3.387975 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513680 6.515069 0.000000 9 N 9.278525 11.402616 7.655510 0.000000 10 C 1.325030 1.363678 5.819802 10.085848 0.000000 11 C 2.213960 1.325782 5.735764 11.449247 2.095525 12 C 2.452489 3.620466 3.404425 10.097068 3.492530 13 C 3.319406 4.463308 2.998560 10.059680 4.328000 14 C 4.646186 5.947922 2.487830 10.083498 5.774804 15 C 5.785263 7.007979 3.188464 10.400788 6.846568 16 C 4.766047 6.487346 1.306100 8.919237 6.043967 17 C 6.110305 8.104638 2.313788 7.779748 7.426406 18 C 5.327554 7.452675 1.386390 6.880537 6.641166 19 C 8.346189 10.523601 6.508597 1.164280 9.236030 20 C 5.723238 7.968848 2.472717 5.406909 6.960872 21 C 6.655808 8.907479 3.748003 4.842511 7.846961 22 C 7.380929 9.639882 4.895359 3.517877 8.470631 23 C 7.292025 9.527273 5.108961 2.596186 8.296715 24 C 6.448189 8.652926 4.265684 3.518669 7.459202 25 C 5.611599 7.836624 2.881388 4.844121 6.751037 26 C 4.038973 4.425372 4.460536 11.402065 4.686774 27 C 4.414820 4.567075 5.222829 11.577014 4.824999 28 C 5.498823 5.143317 6.572943 12.895841 5.669227 29 C 6.191222 5.577471 7.248484 13.987143 6.332453 30 C 5.930269 5.457523 6.725329 13.853559 6.227327 31 C 4.922352 4.898145 5.396985 12.627589 5.451844 32 H 2.103874 2.155299 6.445827 9.812541 1.081598 33 H 3.243139 2.150970 6.224591 12.385885 3.154476 34 H 3.284492 5.108183 1.946971 8.201969 4.449111 35 H 5.117647 6.162773 3.328851 10.977825 6.177527 36 H 6.980808 8.988644 3.357181 7.735201 8.278986 37 H 7.033764 9.228520 4.089553 5.644681 8.243384 38 H 8.218888 10.454088 5.853172 3.500817 9.275844 39 H 6.690821 8.797460 4.903047 3.502545 7.588398 40 H 5.179743 7.311992 2.533787 5.655950 6.300687 41 H 4.212193 4.654450 4.972440 10.776160 4.644384 42 H 7.137233 6.302899 8.320874 14.989574 7.155964 43 H 6.724270 6.110354 7.482766 14.763412 6.987446 44 H 3.280367 3.963642 4.101413 11.018590 4.132969 45 H 2.544500 4.197716 2.792574 9.263566 3.769077 46 H 5.693960 7.059935 3.013742 9.680787 6.746758 47 H 6.684306 7.989436 3.477417 10.572685 7.804540 48 H 6.125579 7.019419 4.197525 11.367552 7.046411 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432293 1.562887 0.000000 14 C 4.838864 2.559422 1.576463 0.000000 15 C 5.958478 3.943344 2.582156 1.543026 0.000000 16 C 5.497032 2.990748 2.542155 1.510912 2.493452 17 C 7.263564 4.824086 4.851904 3.934748 4.694253 18 C 6.742989 4.424018 4.306131 3.689177 4.368768 19 C 10.484726 9.019351 8.975326 8.951177 9.298269 20 C 7.471278 5.407377 5.320670 4.953818 5.502240 21 C 8.470053 6.464501 6.576217 6.173015 6.794659 22 C 9.357340 7.544758 7.643853 7.372974 7.913316 23 C 9.361408 7.728712 7.674177 7.572035 7.966578 24 C 8.467487 6.870791 6.632410 6.621248 6.903260 25 C 7.482266 5.668530 5.374044 5.256399 5.590965 26 C 3.365618 2.533826 1.531949 2.554489 3.017750 27 C 3.818915 3.608955 2.547164 3.641940 3.685487 28 C 4.480811 4.751343 3.823152 4.789608 4.675741 29 C 4.765783 5.112134 4.369402 5.147189 5.115125 30 C 4.404460 4.417853 3.863472 4.443443 4.654601 31 C 3.703310 3.128123 2.571857 3.145049 3.634257 32 H 3.139570 4.479899 5.250707 6.679354 7.697260 33 H 1.080514 2.872355 3.646373 4.916859 5.988625 34 H 4.461220 2.678741 1.936001 2.489951 3.093662 35 H 4.933762 2.749752 2.174881 1.092453 2.157926 36 H 8.175858 5.780537 5.910008 4.970364 5.692731 37 H 8.712109 6.626128 6.873292 6.341965 7.070820 38 H 10.196271 8.410094 8.607782 8.304030 8.889749 39 H 8.714397 7.318551 6.966413 7.093555 7.244834 40 H 6.927778 5.171008 4.650921 4.631390 4.823975 41 H 4.122696 3.853514 2.742807 3.884756 3.841264 42 H 5.596424 6.160069 5.452890 6.197062 6.077049 43 H 5.032089 5.095116 4.710453 5.115957 5.364340 44 H 2.720635 1.090396 2.194260 2.819303 4.240547 45 H 3.305135 1.090127 2.184186 2.748690 4.203168 46 H 6.159066 4.254353 2.808294 2.179026 1.092182 47 H 6.900700 4.732476 3.531444 2.177504 1.093008 48 H 5.943746 4.266062 2.849257 2.183121 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446122 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629098 5.716261 0.000000 20 C 3.609968 2.541637 1.473702 4.242630 0.000000 21 C 4.741419 3.034895 2.509781 3.726779 1.406838 22 C 5.999720 4.416080 3.784350 2.458833 2.431350 23 C 6.349170 5.222130 4.284361 1.431906 2.810725 24 C 5.561050 4.958291 3.775799 2.458978 2.431510 25 C 4.174458 3.775892 2.495663 3.727852 1.406125 26 C 3.889976 6.286743 5.797483 10.346173 6.807363 27 C 4.901267 7.281332 6.599373 10.586265 7.418889 28 C 6.156005 8.573949 7.952785 11.925502 8.800373 29 C 6.608659 9.035077 8.600983 12.977091 9.599667 30 C 5.901091 8.261495 8.009381 12.792523 9.143755 31 C 4.558057 6.898720 6.654507 11.546138 7.811872 32 H 6.833745 8.037705 7.163465 9.055631 7.276693 33 H 5.770546 7.661924 7.279315 11.390771 8.155591 34 H 2.453133 4.218621 3.203549 7.139533 3.813554 35 H 2.123220 4.280081 4.347610 9.831859 5.720217 36 H 3.504331 1.079794 2.215865 6.624263 2.944899 37 H 4.849785 2.744998 2.735360 4.590779 2.165801 38 H 6.886869 5.076713 4.656668 2.681344 3.413576 39 H 6.200280 5.897117 4.644291 2.681914 3.413807 40 H 3.795712 4.049156 2.697314 4.599853 2.155291 41 H 4.922763 7.184102 6.326945 9.828632 6.960307 42 H 7.671900 10.100559 9.676496 13.995170 10.669409 43 H 6.543605 8.819041 8.708033 13.684116 9.917423 44 H 3.389568 5.160141 5.031450 9.923938 6.157062 45 H 2.580164 3.967393 3.577347 8.172779 4.521735 46 H 2.783169 4.824594 4.217350 8.615556 5.115594 47 H 2.696586 4.494958 4.407098 9.461080 5.595833 48 H 3.447980 5.727030 5.426182 10.280848 6.552454 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388936 0.000000 26 C 8.090460 9.133377 9.084269 7.965574 6.751892 27 C 8.760834 9.671070 9.422712 8.190909 7.102704 28 C 10.145601 11.056976 10.785243 9.531983 8.467268 29 C 10.908842 11.919732 11.774313 10.575560 9.429585 30 C 10.387666 11.498008 11.515272 10.411032 9.176432 31 C 9.030510 10.163719 10.241304 9.188842 7.923199 32 H 8.075672 8.535171 8.256302 7.469435 6.948678 33 H 9.177200 10.150135 10.216446 9.310147 8.244895 34 H 5.152810 6.046058 5.886266 4.757633 3.564161 35 H 6.828784 8.100479 8.429488 7.565898 6.187792 36 H 2.934410 4.259499 5.289291 5.302034 4.303107 37 H 1.084420 2.134109 3.394721 3.879234 3.408042 38 H 2.148570 1.084268 2.162081 3.414555 3.879484 39 H 3.879431 3.414811 2.161083 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319549 9.115464 8.735837 7.452199 6.465319 42 H 11.985500 12.985766 12.811836 11.592662 10.468219 43 H 11.115027 12.277634 12.378132 11.319877 10.052536 44 H 7.135505 8.295462 8.603026 7.813934 6.573077 45 H 5.478868 6.576933 6.864711 6.129622 4.936806 46 H 6.473119 7.463364 7.346952 6.188707 4.956826 47 H 6.792060 7.951817 8.114279 7.150514 5.836633 48 H 7.859833 8.966140 8.971233 7.856930 6.572021 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837507 2.436824 1.388756 0.000000 30 C 2.453125 2.794204 2.386462 1.394486 0.000000 31 C 1.399364 2.384099 2.725409 2.400237 1.388058 32 H 5.650398 5.646477 6.462601 7.217069 7.220985 33 H 3.238163 3.796175 4.213235 4.187407 3.677156 34 H 3.210598 3.628186 5.015712 5.901982 5.657677 35 H 2.779442 4.058997 5.017242 5.077515 4.123201 36 H 7.339853 8.356621 9.643945 10.074275 9.256047 37 H 8.398907 9.209401 10.580745 11.230910 10.586000 38 H 10.114112 10.697432 12.085634 12.919014 12.451077 39 H 8.181517 8.222508 9.510563 10.646555 10.623597 40 H 5.927066 6.161459 7.504116 8.515850 8.354845 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167738 43 H 3.419239 3.877620 3.384520 2.167714 1.083987 44 H 2.762410 4.019324 4.961955 5.021534 4.081575 45 H 3.476450 4.508290 5.735937 6.163023 5.455961 46 H 3.342876 3.674654 4.752374 5.457234 5.239000 47 H 4.027167 4.748008 5.658409 5.979725 5.423921 48 H 2.687827 3.215627 3.949338 4.256040 3.865000 31 32 33 34 35 31 C 0.000000 32 H 6.485243 0.000000 33 H 3.161032 4.169276 0.000000 34 H 4.452986 5.079191 5.041996 0.000000 35 H 2.851564 7.157489 4.804171 3.492207 0.000000 36 H 7.895645 8.843375 8.576256 5.260243 5.223235 37 H 9.206379 8.538570 9.350707 5.686333 6.845744 38 H 11.100851 9.300562 10.990108 7.071549 8.969453 39 H 9.477707 7.508541 9.586391 5.035568 8.100426 40 H 7.160218 6.560773 7.657420 2.768766 5.645493 41 H 3.373546 5.322319 4.361057 3.192402 4.540726 42 H 3.394387 7.995504 4.952050 6.955441 6.083873 43 H 2.138631 8.002596 4.154028 6.577570 4.593637 44 H 2.831186 5.172332 2.674851 3.655508 2.564812 45 H 4.124582 4.622536 3.787927 2.567030 3.039758 46 H 4.264158 7.490490 6.343946 2.676659 3.066879 47 H 4.446598 8.654663 6.894830 3.901718 2.515503 48 H 3.082471 7.938602 5.820293 3.768320 2.478406 36 37 38 39 40 36 H 0.000000 37 H 2.308464 0.000000 38 H 4.716087 2.456982 0.000000 39 H 6.316514 4.963613 4.310764 0.000000 40 H 4.777701 4.305536 4.962780 2.471925 0.000000 41 H 8.260570 8.878131 10.163554 7.381659 5.478545 42 H 11.135770 12.313206 13.990421 11.622755 9.534528 43 H 9.764447 11.230431 13.199467 11.584958 9.273071 44 H 6.049786 7.155966 9.107326 8.321593 6.122913 45 H 4.871996 5.593648 7.400853 6.689317 4.611621 46 H 5.835009 6.906265 8.486122 6.415135 4.083717 47 H 5.385256 6.973990 8.877075 7.571195 5.187878 48 H 6.721890 8.137672 9.953077 8.122620 5.739350 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959281 2.527279 0.000000 44 H 4.506254 6.022228 4.556790 0.000000 45 H 4.587891 7.222048 6.105307 1.770836 0.000000 46 H 3.520496 6.409791 6.070844 4.785606 4.436488 47 H 4.920262 6.891727 6.000631 4.918898 4.847854 48 H 3.580920 5.150612 4.557660 4.433123 4.762073 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712259 0.0648082 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 3103.0611807191 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000019 -0.000001 0.000002 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3696. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 3699 3698. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3696. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 3699 3698. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 4 cycles NFock= 4 Conv=0.22D-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 0.000000115 0.000002114 0.000001345 2 9 0.000000512 0.000001986 0.000001397 3 9 -0.000001649 -0.000000651 -0.000000972 4 8 -0.000000490 -0.000000330 -0.000000835 5 7 0.000001632 -0.000000036 0.000000093 6 7 0.000002515 -0.000001470 -0.000000087 7 7 0.000002239 -0.000001318 -0.000000529 8 7 -0.000000666 0.000000595 0.000000252 9 7 -0.000000369 -0.000003239 -0.000002344 10 6 0.000001874 -0.000002267 -0.000000711 11 6 0.000002245 -0.000000834 0.000000067 12 6 0.000001211 0.000000130 0.000000345 13 6 0.000000240 0.000000506 0.000000592 14 6 -0.000000356 0.000001393 0.000000945 15 6 -0.000002118 0.000001666 0.000000554 16 6 -0.000000153 0.000001030 0.000000580 17 6 0.000000208 0.000001433 0.000000962 18 6 0.000000015 0.000000304 0.000000221 19 6 0.000000061 -0.000002918 -0.000001633 20 6 -0.000000158 -0.000000255 -0.000000005 21 6 0.000000586 -0.000000488 -0.000000132 22 6 0.000000517 -0.000001117 -0.000000878 23 6 -0.000000236 -0.000001837 -0.000001124 24 6 -0.000000927 -0.000001754 -0.000001458 25 6 -0.000000227 -0.000001315 -0.000000834 26 6 -0.000000418 0.000000515 0.000000229 27 6 -0.000000783 -0.000000217 -0.000000441 28 6 -0.000001780 0.000000179 0.000000166 29 6 -0.000000887 0.000000854 0.000000067 30 6 -0.000000298 0.000001422 0.000000892 31 6 -0.000000210 0.000001394 0.000000869 32 1 0.000002645 -0.000002599 -0.000001117 33 1 0.000002183 0.000000135 0.000000395 34 1 -0.000000808 -0.000000363 -0.000000187 35 1 -0.000000275 0.000002083 0.000001113 36 1 0.000000627 0.000001601 0.000001185 37 1 0.000000926 0.000000235 0.000000395 38 1 0.000000851 -0.000001161 -0.000000476 39 1 -0.000000997 -0.000002540 -0.000001830 40 1 -0.000001006 -0.000001121 -0.000000888 41 1 -0.000001309 -0.000000562 -0.000000643 42 1 -0.000001265 0.000000915 0.000000343 43 1 -0.000000283 0.000002147 0.000001330 44 1 0.000001468 0.000001096 0.000000916 45 1 0.000001339 0.000000241 0.000000513 46 1 -0.000002122 0.000000840 0.000000130 47 1 -0.000002144 0.000002006 0.000000791 48 1 -0.000002075 0.000001574 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003239 RMS 0.000001212 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 0.000000656 RMS 0.000000109 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= 7.05D-11 DEPred=-7.67D-11 R=-9.19D-01 Trust test=-9.19D-01 RLast= 7.76D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 -1 ITU= 1 0 Eigenvalues --- 0.00084 0.00223 0.00230 0.00391 0.00430 Eigenvalues --- 0.00803 0.00906 0.01302 0.01481 0.01584 Eigenvalues --- 0.01740 0.01827 0.01958 0.02000 0.02021 Eigenvalues --- 0.02082 0.02091 0.02123 0.02131 0.02134 Eigenvalues --- 0.02138 0.02161 0.02167 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02240 0.02327 Eigenvalues --- 0.02420 0.02439 0.03117 0.04340 0.04603 Eigenvalues --- 0.04770 0.05101 0.05324 0.05506 0.05574 Eigenvalues --- 0.05664 0.05902 0.06602 0.06792 0.07042 Eigenvalues --- 0.07428 0.08313 0.08372 0.09711 0.12483 Eigenvalues --- 0.14676 0.15763 0.15830 0.15943 0.15970 Eigenvalues --- 0.15999 0.16001 0.16002 0.16004 0.16010 Eigenvalues --- 0.16012 0.16070 0.16199 0.17190 0.18209 Eigenvalues --- 0.19026 0.19515 0.20205 0.21995 0.22114 Eigenvalues --- 0.22402 0.22852 0.23031 0.23385 0.23657 Eigenvalues --- 0.23993 0.24174 0.24663 0.24835 0.24965 Eigenvalues --- 0.24995 0.25254 0.25354 0.25772 0.26597 Eigenvalues --- 0.26970 0.28136 0.28765 0.29377 0.29648 Eigenvalues --- 0.31866 0.33361 0.34042 0.34356 0.34473 Eigenvalues --- 0.34510 0.34781 0.34943 0.35214 0.35336 Eigenvalues --- 0.35386 0.35412 0.35459 0.35483 0.35498 Eigenvalues --- 0.35696 0.35846 0.36021 0.36152 0.36883 Eigenvalues --- 0.37770 0.38628 0.40593 0.41324 0.41855 Eigenvalues --- 0.42428 0.43492 0.44249 0.44833 0.45267 Eigenvalues --- 0.45896 0.46203 0.46251 0.46786 0.47134 Eigenvalues --- 0.47432 0.48560 0.48800 0.49809 0.50762 Eigenvalues --- 0.51747 0.51822 0.52989 0.54188 0.57794 Eigenvalues --- 0.63336 0.65040 1.25870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.95876762D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.86778 0.12948 0.01368 -0.05925 0.04832 Iteration 1 RMS(Cart)= 0.00002645 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50537 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 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0.00000 0.00000 0.01414 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D95 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D102 0.01197 0.00000 0.00000 0.00000 0.00000 0.01196 D103 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D104 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D105 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D106 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D107 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D112 3.14021 0.00000 0.00000 0.00000 0.00000 3.14022 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D116 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D122 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.306140D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977429 7.980593 6.708600 2 9 0 -1.991738 10.824045 2.785494 3 9 0 2.387036 9.339005 -0.084563 4 8 0 1.104537 8.427264 4.469101 5 7 0 1.121092 11.246005 5.076523 6 7 0 2.163518 10.971533 5.908800 7 7 0 2.663934 12.727989 4.560034 8 7 0 -0.490390 7.369507 6.505035 9 7 0 3.757211 4.163868 12.008544 10 6 0 3.056605 11.885173 5.557574 11 6 0 1.442347 12.292383 4.284949 12 6 0 -0.095494 10.449494 5.109393 13 6 0 -0.042004 9.199697 4.172503 14 6 0 -1.346498 8.339166 4.379915 15 6 0 -1.371379 7.106573 3.451999 16 6 0 -1.471110 7.889926 5.817103 17 6 0 -2.190496 7.269944 8.071348 18 6 0 -0.870173 7.017188 7.791002 19 6 0 2.974231 4.648839 11.296299 20 6 0 0.118079 6.415067 8.703475 21 6 0 -0.127245 6.323422 10.085722 22 6 0 0.801925 5.743621 10.937971 23 6 0 2.010809 5.244940 10.420607 24 6 0 2.271035 5.337161 9.042790 25 6 0 1.332131 5.916374 8.198923 26 6 0 0.079777 9.647035 2.712392 27 6 0 1.193337 9.283407 1.946527 28 6 0 1.297358 9.707414 0.627814 29 6 0 0.329010 10.491962 0.015091 30 6 0 -0.786477 10.862350 0.765487 31 6 0 -0.887849 10.438346 2.083307 32 1 0 4.021333 11.949788 6.042323 33 1 0 0.767078 12.699587 3.546229 34 1 0 0.930074 7.984164 5.323864 35 1 0 -2.204824 8.972683 4.144570 36 1 0 -2.741101 7.065069 8.977336 37 1 0 -1.044540 6.722062 10.504797 38 1 0 0.602379 5.681337 12.001898 39 1 0 3.202394 4.953136 8.641491 40 1 0 1.531627 5.979008 7.135987 41 1 0 1.970324 8.671827 2.385081 42 1 0 0.446163 10.802258 -1.016668 43 1 0 -1.575945 11.473161 0.342783 44 1 0 -0.934876 11.090383 4.837983 45 1 0 -0.224889 10.125649 6.142233 46 1 0 -0.491996 6.482332 3.624835 47 1 0 -2.266413 6.508667 3.641972 48 1 0 -1.381841 7.412606 2.403489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944448 0.000000 3 F 8.761840 5.442080 0.000000 4 O 4.677320 4.262161 4.817876 0.000000 5 N 5.488576 3.888004 5.645890 2.883494 0.000000 6 N 6.001228 5.200283 6.215746 3.109257 1.361863 7 N 7.679784 5.333786 5.756228 4.575612 2.200773 8 N 2.569092 5.293663 7.455287 2.794220 4.434496 9 N 9.381480 12.746491 13.225077 9.058500 10.254691 10 C 7.278749 5.856295 6.226155 4.117340 2.094316 11 C 6.633253 4.024590 5.357940 3.884222 1.350815 12 C 4.118069 3.022670 5.862876 2.437101 1.454507 13 C 4.066291 2.892017 4.903291 1.413924 2.521393 14 C 2.865534 3.022109 5.905127 2.454238 3.876077 15 C 3.734804 3.827358 5.622874 2.984774 5.097684 16 C 1.752708 4.250972 7.198249 2.956315 4.304792 17 C 1.726664 6.372707 9.578815 5.017252 5.978684 18 C 2.557395 6.387893 8.833163 4.113735 5.405222 19 C 8.220087 11.628750 12.323411 8.023894 9.254314 20 C 4.001571 7.675475 9.535575 4.790820 6.123624 21 C 4.719610 8.776405 10.901837 6.122897 7.133179 22 C 6.097142 10.003907 11.701949 7.009978 8.045786 23 C 6.793034 10.268484 11.281025 6.809474 8.084776 24 C 6.323176 9.350449 9.966784 5.641638 7.208889 25 C 5.005434 8.027363 9.024598 4.501992 6.180524 26 C 5.300304 2.383667 3.638858 2.371498 3.038118 27 C 6.462968 3.636226 2.356551 2.665379 3.695116 28 C 7.630968 4.089083 1.352999 4.053573 4.710557 29 C 7.876711 3.629226 2.361084 4.970174 5.178230 30 C 6.958836 2.352563 3.621374 4.818956 4.729803 31 C 5.639170 1.363966 4.078368 3.702170 3.694252 32 H 8.073481 6.930458 6.857539 4.836414 3.136794 33 H 6.803736 3.421613 5.205808 4.383870 2.140100 34 H 4.145611 4.800545 5.762761 0.978466 3.276778 35 H 2.855768 2.306521 6.253395 3.369670 4.135003 36 H 2.457885 7.282195 10.657701 6.080189 6.900225 37 H 4.441966 8.792672 11.434975 6.629922 7.390682 38 H 6.791215 10.868256 12.753277 8.033387 8.899180 39 H 7.147851 9.784645 9.800238 5.820601 7.526022 40 H 4.951827 7.403734 8.009847 3.645359 5.670201 41 H 6.606882 4.526622 2.591894 2.269921 3.819875 42 H 8.908566 4.516666 2.603252 6.013960 6.146497 43 H 7.394986 2.561459 4.521335 5.786966 5.452880 44 H 4.164376 2.323920 6.191436 3.374535 2.075602 45 H 3.535324 3.857098 6.798084 2.729699 2.050024 46 H 4.234593 4.669496 5.496275 2.654140 5.234695 47 H 3.475100 4.408116 6.599429 3.965912 5.997958 48 H 4.626283 3.486520 4.909771 3.387973 5.301390 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513681 6.515069 0.000000 9 N 9.278525 11.402619 7.655511 0.000000 10 C 1.325030 1.363678 5.819802 10.085852 0.000000 11 C 2.213961 1.325782 5.735762 11.449247 2.095525 12 C 2.452490 3.620466 3.404421 10.097065 3.492530 13 C 3.319406 4.463309 2.998558 10.059679 4.328000 14 C 4.646187 5.947922 2.487829 10.083498 5.774805 15 C 5.785263 7.007982 3.188464 10.400789 6.846569 16 C 4.766049 6.487347 1.306100 8.919237 6.043969 17 C 6.110304 8.104633 2.313788 7.779745 7.426404 18 C 5.327552 7.452672 1.386389 6.880536 6.641165 19 C 8.346188 10.523603 6.508598 1.164280 9.236032 20 C 5.723234 7.968844 2.472717 5.406908 6.960869 21 C 6.655766 8.907435 3.747998 4.842511 7.846917 22 C 7.380892 9.639843 4.895356 3.517877 8.470591 23 C 7.292023 9.527273 5.108961 2.596186 8.296715 24 C 6.448225 8.652966 4.265688 3.518669 7.459244 25 C 5.611639 7.836665 2.881394 4.844121 6.751081 26 C 4.038972 4.425373 4.460534 11.402065 4.686772 27 C 4.414819 4.567080 5.222829 11.577017 4.824999 28 C 5.498822 5.143322 6.572943 12.895844 5.669226 29 C 6.191220 5.577471 7.248483 13.987146 6.332451 30 C 5.930266 5.457520 6.725328 13.853558 6.227322 31 C 4.922349 4.898142 5.396983 12.627588 5.451840 32 H 2.103874 2.155298 6.445829 9.812548 1.081598 33 H 3.243140 2.150969 6.224589 12.385885 3.154475 34 H 3.284495 5.108188 1.946968 8.201970 4.449116 35 H 5.117648 6.162771 3.328851 10.977825 6.177526 36 H 6.980807 8.988639 3.357181 7.735195 8.278984 37 H 7.033692 9.228443 4.089543 5.644682 8.243308 38 H 8.218830 10.454026 5.853167 3.500817 9.275781 39 H 6.690886 8.797532 4.903054 3.502544 7.588474 40 H 5.179824 7.312072 2.533799 5.655950 6.300772 41 H 4.212192 4.654456 4.972441 10.776164 4.644385 42 H 7.137231 6.302900 8.320873 14.989577 7.155961 43 H 6.724266 6.110349 7.482764 14.763410 6.987441 44 H 3.280368 3.963640 4.101408 11.018586 4.132968 45 H 2.544503 4.197717 2.792568 9.263561 3.769079 46 H 5.693959 7.059938 3.013741 9.680786 6.746758 47 H 6.684307 7.989438 3.477418 10.572684 7.804542 48 H 6.125580 7.019422 4.197526 11.367552 7.046412 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432295 1.562887 0.000000 14 C 4.838864 2.559421 1.576463 0.000000 15 C 5.958480 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990746 2.542155 1.510912 2.493452 17 C 7.263557 4.824081 4.851903 3.934749 4.694255 18 C 6.742984 4.424012 4.306128 3.689177 4.368769 19 C 10.484725 9.019347 8.975325 8.951177 9.298270 20 C 7.471272 5.407369 5.320667 4.953818 5.502241 21 C 8.470011 6.464467 6.576199 6.173009 6.794665 22 C 9.357303 7.544729 7.643837 7.372969 7.913322 23 C 9.361405 7.728706 7.674175 7.572034 7.966578 24 C 8.467519 6.870809 6.632423 6.621252 6.903256 25 C 7.482301 5.668552 5.374059 5.256405 5.590959 26 C 3.365621 2.533826 1.531949 2.554489 3.017751 27 C 3.818922 3.608956 2.547164 3.641941 3.685488 28 C 4.480818 4.751344 3.823152 4.789607 4.675741 29 C 4.765787 5.112134 4.369402 5.147188 5.115126 30 C 4.404460 4.417853 3.863471 4.443442 4.654602 31 C 3.703309 3.128122 2.571856 3.145048 3.634258 32 H 3.139570 4.479899 5.250708 6.679356 7.697262 33 H 1.080514 2.872355 3.646376 4.916859 5.988629 34 H 4.461224 2.678739 1.935999 2.489949 3.093659 35 H 4.933759 2.749751 2.174881 1.092454 2.157927 36 H 8.175852 5.780533 5.910007 4.970365 5.692733 37 H 8.712037 6.626072 6.873260 6.341954 7.070829 38 H 10.196213 8.410052 8.607759 8.304023 8.889757 39 H 8.714457 7.318588 6.966437 7.093563 7.244826 40 H 6.927849 5.171059 4.650956 4.631401 4.823962 41 H 4.122704 3.853515 2.742808 3.884757 3.841265 42 H 5.596428 6.160070 5.452890 6.197061 6.077050 43 H 5.032086 5.095115 4.710453 5.115956 5.364341 44 H 2.720632 1.090396 2.194260 2.819300 4.240545 45 H 3.305135 1.090127 2.184186 2.748689 4.203167 46 H 6.159069 4.254351 2.808292 2.179025 1.092183 47 H 6.900703 4.732476 3.531445 2.177505 1.093009 48 H 5.943750 4.266064 2.849258 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629095 5.716260 0.000000 20 C 3.609968 2.541637 1.473702 4.242629 0.000000 21 C 4.741415 3.034899 2.509780 3.726779 1.406837 22 C 5.999717 4.416081 3.784350 2.458833 2.431349 23 C 6.349170 5.222128 4.284360 1.431906 2.810724 24 C 5.561053 4.958287 3.775798 2.458978 2.431509 25 C 4.174461 3.775887 2.495663 3.727852 1.406125 26 C 3.889976 6.286741 5.797481 10.346173 6.807361 27 C 4.901268 7.281332 6.599372 10.586267 7.418888 28 C 6.156005 8.573948 7.952784 11.925505 8.800372 29 C 6.608658 9.035076 8.600981 12.977093 9.599665 30 C 5.901089 8.261493 8.009378 12.792523 9.143752 31 C 4.558056 6.898717 6.654503 11.546137 7.811868 32 H 6.833749 8.037705 7.163466 9.055636 7.276692 33 H 5.770545 7.661917 7.279309 11.390770 8.155585 34 H 2.453130 4.218618 3.203545 7.139534 3.813551 35 H 2.123220 4.280083 4.347610 9.831859 5.720217 36 H 3.504332 1.079794 2.215864 6.624257 2.944897 37 H 4.849777 2.745006 2.735358 4.590780 2.165800 38 H 6.886865 5.076716 4.656667 2.681344 3.413576 39 H 6.200285 5.897111 4.644291 2.681914 3.413807 40 H 3.795719 4.049149 2.697314 4.599853 2.155291 41 H 4.922765 7.184104 6.326946 9.828635 6.960308 42 H 7.671900 10.100558 9.676495 13.995173 10.669408 43 H 6.543603 8.819038 8.708029 13.684114 9.917419 44 H 3.389565 5.160135 5.031444 9.923934 6.157055 45 H 2.580162 3.967386 3.577340 8.172773 4.521726 46 H 2.783168 4.824595 4.217350 8.615555 5.115594 47 H 2.696587 4.494962 4.407100 9.461080 5.595835 48 H 3.447980 5.727033 5.426183 10.280848 6.552455 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795026 2.432119 1.405206 0.000000 25 C 2.419810 2.795236 2.418121 1.388935 0.000000 26 C 8.090443 9.133362 9.084268 7.965587 6.751907 27 C 8.760819 9.671058 9.422713 8.190924 7.102720 28 C 10.145587 11.056964 10.785244 9.531998 8.467283 29 C 10.908827 11.919719 11.774314 10.575575 9.429600 30 C 10.387648 11.497993 11.515270 10.411044 9.176445 31 C 9.030491 10.163703 10.241302 9.188854 7.923212 32 H 8.075628 8.535131 8.256305 7.469483 6.948727 33 H 9.177160 10.150100 10.216443 9.310176 8.244927 34 H 5.152794 6.046044 5.886266 4.757648 3.564178 35 H 6.828777 8.100474 8.429488 7.565903 6.187798 36 H 2.934417 4.259501 5.289286 5.302024 4.303097 37 H 1.084421 2.134109 3.394722 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414555 3.879484 39 H 3.879431 3.414812 2.161083 1.084410 2.149785 40 H 3.401678 3.878525 3.399589 2.143499 1.083307 41 H 8.319537 9.115453 8.735839 7.452216 6.465336 42 H 11.985485 12.985753 12.811837 11.592676 10.468234 43 H 11.115008 12.277618 12.378129 11.319888 10.052548 44 H 7.135472 8.295433 8.603020 7.813951 6.573097 45 H 5.478830 6.576901 6.864704 6.129640 4.936829 46 H 6.473126 7.463370 7.346952 6.188699 4.956817 47 H 6.792074 7.951830 8.114280 7.150503 5.836620 48 H 7.859837 8.966144 8.971234 7.856927 6.572017 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794204 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650396 5.646476 6.462599 7.217065 7.220980 33 H 3.238169 3.796186 4.213246 4.187415 3.677159 34 H 3.210597 3.628188 5.015713 5.901983 5.657676 35 H 2.779440 4.058996 5.017239 5.077512 4.123198 36 H 7.339852 8.356621 9.643945 10.074275 9.256045 37 H 8.398877 9.209374 10.580719 11.230882 10.585969 38 H 10.114089 10.697412 12.085614 12.918993 12.451054 39 H 8.181543 8.222536 9.510591 10.646581 10.623621 40 H 5.927098 6.161493 7.504146 8.515879 8.354873 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167738 43 H 3.419239 3.877620 3.384520 2.167714 1.083987 44 H 2.762410 4.019324 4.961954 5.021533 4.081573 45 H 3.476450 4.508291 5.735937 6.163023 5.455960 46 H 3.342876 3.674655 4.752376 5.457237 5.239002 47 H 4.027168 4.748009 5.658409 5.979726 5.423922 48 H 2.687829 3.215627 3.949338 4.256042 3.865003 31 32 33 34 35 31 C 0.000000 32 H 6.485239 0.000000 33 H 3.161033 4.169275 0.000000 34 H 4.452984 5.079197 5.042001 0.000000 35 H 2.851561 7.157489 4.804168 3.492204 0.000000 36 H 7.895643 8.843376 8.576248 5.260240 5.223237 37 H 9.206346 8.538493 9.350638 5.686305 6.845731 38 H 11.100827 9.300497 10.990054 7.071529 8.969445 39 H 9.477731 7.508626 9.586446 5.035594 8.100435 40 H 7.160247 6.560865 7.657485 2.768809 5.645505 41 H 3.373545 5.322319 4.361068 3.192405 4.540725 42 H 3.394387 7.995500 4.952058 6.955442 6.083869 43 H 2.138631 8.002590 4.154028 6.577568 4.593633 44 H 2.831184 5.172332 2.674848 3.655505 2.564809 45 H 4.124582 4.622539 3.787926 2.567027 3.039758 46 H 4.264159 7.490491 6.343950 2.676655 3.066879 47 H 4.446600 8.654665 6.894833 3.901715 2.515506 48 H 3.082475 7.938603 5.820299 3.768318 2.478408 36 37 38 39 40 36 H 0.000000 37 H 2.308486 0.000000 38 H 4.716095 2.456983 0.000000 39 H 6.316501 4.963614 4.310764 0.000000 40 H 4.777688 4.305536 4.962781 2.471926 0.000000 41 H 8.260571 8.878107 10.163537 7.381689 5.478580 42 H 11.135770 12.313178 13.990400 11.622782 9.534556 43 H 9.764444 11.230398 13.199442 11.584981 9.273097 44 H 6.049781 7.155909 9.107283 8.321627 6.122958 45 H 4.871990 5.593585 7.400808 6.689353 4.611673 46 H 5.835009 6.906276 8.486132 6.415122 4.083696 47 H 5.385260 6.974014 8.877094 7.571176 5.187850 48 H 6.721893 8.137679 9.953084 8.122614 5.739341 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527279 0.000000 44 H 4.506254 6.022227 4.556787 0.000000 45 H 4.587892 7.222048 6.105306 1.770836 0.000000 46 H 3.520497 6.409793 6.070846 4.785604 4.436485 47 H 4.920262 6.891729 6.000632 4.918898 4.847854 48 H 3.580920 5.150613 4.557663 4.433124 4.762074 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712259 0.0648083 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 3103.0611829702 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.000032 0.000005 -0.000011 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3704. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 3033 2558. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3704. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2810 371. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 0.000002093 0.000001469 2 9 0.000000402 0.000002052 0.000001421 3 9 -0.000001778 -0.000000613 -0.000000821 4 8 -0.000000450 -0.000000377 -0.000000337 5 7 0.000001611 -0.000000363 0.000000168 6 7 0.000001897 -0.000001517 -0.000000410 7 7 0.000002571 -0.000001307 -0.000000337 8 7 -0.000000368 0.000000378 -0.000000002 9 7 -0.000000083 -0.000003430 -0.000002102 10 6 0.000002334 -0.000001848 -0.000000812 11 6 0.000002069 -0.000000963 0.000000019 12 6 0.000001321 0.000000539 0.000000429 13 6 -0.000000037 0.000000487 0.000000401 14 6 -0.000000634 0.000001442 0.000000657 15 6 -0.000001911 0.000001488 0.000000505 16 6 -0.000000270 0.000001141 0.000000729 17 6 0.000000169 0.000001350 0.000000917 18 6 -0.000000055 0.000000589 0.000000363 19 6 -0.000000469 -0.000002531 -0.000002042 20 6 -0.000000093 -0.000000334 -0.000000199 21 6 0.000000465 -0.000000395 0.000000000 22 6 0.000000569 -0.000001242 -0.000000643 23 6 0.000000007 -0.000001999 -0.000001096 24 6 -0.000000677 -0.000001883 -0.000001242 25 6 -0.000000417 -0.000001181 -0.000000912 26 6 -0.000000394 0.000000548 0.000000319 27 6 -0.000000889 -0.000000125 -0.000000371 28 6 -0.000001504 0.000000159 -0.000000182 29 6 -0.000000959 0.000000806 0.000000293 30 6 -0.000000392 0.000001506 0.000000758 31 6 -0.000000225 0.000001395 0.000000725 32 1 0.000002604 -0.000002675 -0.000001092 33 1 0.000002136 0.000000052 0.000000468 34 1 -0.000000434 -0.000000457 -0.000000346 35 1 -0.000000247 0.000001921 0.000001193 36 1 0.000000566 0.000001599 0.000001119 37 1 0.000000986 0.000000156 0.000000322 38 1 0.000000850 -0.000001175 -0.000000593 39 1 -0.000001115 -0.000002441 -0.000001814 40 1 -0.000001033 -0.000001069 -0.000000880 41 1 -0.000001266 -0.000000653 -0.000000669 42 1 -0.000001252 0.000000890 0.000000357 43 1 -0.000000185 0.000002092 0.000001341 44 1 0.000001531 0.000000946 0.000001017 45 1 0.000001371 0.000000270 0.000000431 46 1 -0.000002214 0.000000862 0.000000063 47 1 -0.000002129 0.000002160 0.000000832 48 1 -0.000002097 0.000001650 0.000000590 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003430 RMS 0.000001202 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 0.000000368 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= -9.32D-11 DEPred=-1.31D-11 R= 7.14D+00 Trust test= 7.14D+00 RLast= 9.10D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 1 ITU= -1 1 0 Eigenvalues --- 0.00129 0.00229 0.00233 0.00423 0.00566 Eigenvalues --- 0.00799 0.00915 0.01351 0.01385 0.01580 Eigenvalues --- 0.01739 0.01832 0.01957 0.01995 0.02020 Eigenvalues --- 0.02082 0.02092 0.02119 0.02126 0.02137 Eigenvalues --- 0.02140 0.02161 0.02166 0.02180 0.02188 Eigenvalues --- 0.02194 0.02215 0.02226 0.02237 0.02345 Eigenvalues --- 0.02417 0.02444 0.03127 0.04391 0.04562 Eigenvalues --- 0.04867 0.05057 0.05317 0.05488 0.05552 Eigenvalues --- 0.05743 0.05924 0.06595 0.06774 0.07122 Eigenvalues --- 0.07462 0.08055 0.08372 0.09726 0.12441 Eigenvalues --- 0.14442 0.15001 0.15787 0.15927 0.15971 Eigenvalues --- 0.15999 0.16001 0.16003 0.16004 0.16010 Eigenvalues --- 0.16033 0.16078 0.16165 0.17257 0.18123 Eigenvalues --- 0.19026 0.19575 0.20246 0.21799 0.22033 Eigenvalues --- 0.22427 0.22903 0.23050 0.23299 0.23741 Eigenvalues --- 0.23871 0.24151 0.24621 0.24844 0.24956 Eigenvalues --- 0.24992 0.25168 0.25417 0.25760 0.26590 Eigenvalues --- 0.26986 0.28089 0.28732 0.29368 0.29712 Eigenvalues --- 0.31909 0.33415 0.33980 0.34379 0.34402 Eigenvalues --- 0.34518 0.34785 0.34904 0.35165 0.35330 Eigenvalues --- 0.35385 0.35407 0.35460 0.35477 0.35491 Eigenvalues --- 0.35718 0.35832 0.36018 0.36138 0.37130 Eigenvalues --- 0.37483 0.38781 0.40783 0.41635 0.42018 Eigenvalues --- 0.42398 0.43205 0.43929 0.44834 0.45277 Eigenvalues --- 0.46065 0.46211 0.46257 0.46748 0.47064 Eigenvalues --- 0.47428 0.48541 0.48778 0.49846 0.50185 Eigenvalues --- 0.51323 0.51876 0.52627 0.54207 0.57498 Eigenvalues --- 0.63184 0.65239 1.25723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-2.20292586D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.52979 0.46768 -0.00173 -0.00544 0.00970 Iteration 1 RMS(Cart)= 0.00002001 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97908 0.00000 0.00000 0.00000 0.00000 2.97908 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00000 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 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0.01414 D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D95 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D102 0.01196 0.00000 0.00000 0.00000 0.00000 0.01196 D103 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D104 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D105 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D106 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D107 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D112 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D116 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14099 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D122 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.349824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977426 7.980612 6.708610 2 9 0 -1.991735 10.824046 2.785493 3 9 0 2.387035 9.338990 -0.084563 4 8 0 1.104538 8.427267 4.469105 5 7 0 1.121094 11.246013 5.076516 6 7 0 2.163523 10.971544 5.908789 7 7 0 2.663931 12.727998 4.560017 8 7 0 -0.490390 7.369510 6.505040 9 7 0 3.757207 4.163848 12.008537 10 6 0 3.056608 11.885186 5.557558 11 6 0 1.442345 12.292389 4.284938 12 6 0 -0.095491 10.449500 5.109391 13 6 0 -0.042003 9.199701 4.172506 14 6 0 -1.346497 8.339171 4.379920 15 6 0 -1.371379 7.106576 3.452008 16 6 0 -1.471108 7.889935 5.817110 17 6 0 -2.190494 7.269959 8.071357 18 6 0 -0.870173 7.017195 7.791008 19 6 0 2.974228 4.648822 11.296294 20 6 0 0.118078 6.415066 8.703478 21 6 0 -0.127261 6.323385 10.085721 22 6 0 0.801909 5.743579 10.937967 23 6 0 2.010806 5.244929 10.420606 24 6 0 2.271046 5.337185 9.042794 25 6 0 1.332143 5.916403 8.198929 26 6 0 0.079778 9.647034 2.712393 27 6 0 1.193338 9.283401 1.946528 28 6 0 1.297357 9.707403 0.627813 29 6 0 0.329010 10.491950 0.015089 30 6 0 -0.786475 10.862342 0.765484 31 6 0 -0.887847 10.438343 2.083306 32 1 0 4.021337 11.949803 6.042303 33 1 0 0.767072 12.699590 3.546219 34 1 0 0.930073 7.984166 5.323868 35 1 0 -2.204823 8.972688 4.144574 36 1 0 -2.741098 7.065092 8.977347 37 1 0 -1.044568 6.721999 10.504795 38 1 0 0.602351 5.681267 12.001890 39 1 0 3.202415 4.953184 8.641496 40 1 0 1.531650 5.979064 7.135997 41 1 0 1.970325 8.671822 2.385083 42 1 0 0.446162 10.802241 -1.016672 43 1 0 -1.575944 11.473152 0.342779 44 1 0 -0.934874 11.090388 4.837982 45 1 0 -0.224883 10.125658 6.142233 46 1 0 -0.491996 6.482335 3.624845 47 1 0 -2.266413 6.508671 3.641982 48 1 0 -1.381840 7.412605 2.403496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944447 0.000000 3 F 8.761839 5.442080 0.000000 4 O 4.677318 4.262160 4.817877 0.000000 5 N 5.488573 3.888000 5.645891 2.883497 0.000000 6 N 6.001228 5.200279 6.215744 3.109258 1.361863 7 N 7.679781 5.333779 5.756229 4.575616 2.200773 8 N 2.569092 5.293665 7.455286 2.794221 4.434505 9 N 9.381481 12.746495 13.225072 9.058500 10.254709 10 C 7.278748 5.856289 6.226153 4.117342 2.094315 11 C 6.633247 4.024583 5.357942 3.884225 1.350815 12 C 4.118065 3.022670 5.862877 2.437102 1.454507 13 C 4.066289 2.892017 4.903291 1.413924 2.521393 14 C 2.865535 3.022108 5.905126 2.454238 3.876077 15 C 3.734807 3.827358 5.622871 2.984773 5.097684 16 C 1.752709 4.250972 7.198248 2.956314 4.304794 17 C 1.726664 6.372707 9.578814 5.017251 5.978686 18 C 2.557396 6.387895 8.833162 4.113736 5.405230 19 C 8.220088 11.628754 12.323408 8.023895 9.254332 20 C 4.001571 7.675478 9.535574 4.790821 6.123638 21 C 4.719610 8.776420 10.901846 6.122909 7.133217 22 C 6.097142 10.003921 11.701956 7.009988 8.045823 23 C 6.793035 10.268488 11.281022 6.809475 8.084794 24 C 6.323178 9.350442 9.966771 5.641628 7.208883 25 C 5.005436 8.027354 9.024585 4.501980 6.180513 26 C 5.300303 2.383667 3.638858 2.371498 3.038116 27 C 6.462968 3.636226 2.356551 2.665380 3.695117 28 C 7.630967 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178229 30 C 6.958834 2.352563 3.621374 4.818956 4.729801 31 C 5.639168 1.363966 4.078368 3.702170 3.694249 32 H 8.073482 6.930452 6.857535 4.836417 3.136794 33 H 6.803729 3.421605 5.205814 4.383874 2.140100 34 H 4.145608 4.800545 5.762761 0.978466 3.276785 35 H 2.855768 2.306520 6.253394 3.369670 4.135002 36 H 2.457884 7.282194 10.657700 6.080187 6.900225 37 H 4.441966 8.792698 11.434992 6.629943 7.390738 38 H 6.791215 10.868276 12.753289 8.033402 8.899230 39 H 7.147853 9.784630 9.800216 5.820582 7.526000 40 H 4.951829 7.403714 8.009824 3.645330 5.670164 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146496 43 H 7.394984 2.561459 4.521335 5.786966 5.452877 44 H 4.164369 2.323920 6.191440 3.374535 2.075602 45 H 3.535321 3.857099 6.798085 2.729698 2.050025 46 H 4.234595 4.669495 5.496272 2.654139 5.234695 47 H 3.475105 4.408116 6.599426 3.965911 5.997958 48 H 4.626287 3.486520 4.909767 3.387972 5.301389 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513692 6.515079 0.000000 9 N 9.278549 11.402648 7.655510 0.000000 10 C 1.325030 1.363678 5.819814 10.085882 0.000000 11 C 2.213961 1.325782 5.735769 11.449269 2.095524 12 C 2.452490 3.620466 3.404426 10.097075 3.492530 13 C 3.319406 4.463309 2.998560 10.059682 4.328000 14 C 4.646188 5.947921 2.487829 10.083497 5.774805 15 C 5.785264 7.007981 3.188460 10.400780 6.846569 16 C 4.766054 6.487349 1.306100 8.919236 6.043973 17 C 6.110310 8.104637 2.313787 7.779747 7.426410 18 C 5.327564 7.452682 1.386389 6.880537 6.641177 19 C 8.346212 10.523631 6.508597 1.164279 9.236061 20 C 5.723253 7.968861 2.472717 5.406909 6.960889 21 C 6.655812 8.907482 3.748002 4.842511 7.846968 22 C 7.380938 9.639891 4.895358 3.517877 8.470643 23 C 7.292046 9.527298 5.108961 2.596185 8.296743 24 C 6.448220 8.652963 4.265685 3.518669 7.459241 25 C 5.611629 7.836656 2.881390 4.844120 6.751073 26 C 4.038969 4.425370 4.460535 11.402066 4.686769 27 C 4.414816 4.567080 5.222829 11.577015 4.824997 28 C 5.498819 5.143320 6.572942 12.895842 5.669223 29 C 6.191216 5.577467 7.248483 13.987145 6.332446 30 C 5.930262 5.457514 6.725328 13.853559 6.227316 31 C 4.922345 4.898137 5.396984 12.627590 5.451835 32 H 2.103874 2.155298 6.445843 9.812584 1.081598 33 H 3.243140 2.150969 6.224595 12.385904 3.154475 34 H 3.284504 5.108197 1.946968 8.201971 4.449126 35 H 5.117648 6.162768 3.328852 10.977825 6.177525 36 H 6.980811 8.988641 3.357180 7.735199 8.278989 37 H 7.033758 9.228509 4.089551 5.644680 8.243378 38 H 8.218890 10.454090 5.853171 3.500817 9.275849 39 H 6.690862 8.797509 4.903049 3.502544 7.588450 40 H 5.179784 7.312034 2.533790 5.655949 6.300733 41 H 4.212191 4.654459 4.972441 10.776161 4.644385 42 H 7.137227 6.302896 8.320873 14.989575 7.155956 43 H 6.724262 6.110342 7.482764 14.763412 6.987434 44 H 3.280369 3.963639 4.101411 11.018595 4.132968 45 H 2.544505 4.197717 2.792575 9.263571 3.769080 46 H 5.693960 7.059938 3.013735 9.680775 6.746759 47 H 6.684309 7.989438 3.477413 10.572674 7.804543 48 H 6.125580 7.019419 4.197523 11.367543 7.046410 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432295 1.562887 0.000000 14 C 4.838862 2.559421 1.576463 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851902 3.934749 4.694255 18 C 6.742992 4.424017 4.306130 3.689177 4.368766 19 C 10.484746 9.019357 8.975327 8.951176 9.298262 20 C 7.471285 5.407377 5.320670 4.953818 5.502236 21 C 8.470051 6.464495 6.576213 6.173013 6.794657 22 C 9.357343 7.544754 7.643849 7.372972 7.913313 23 C 9.361424 7.728716 7.674177 7.572034 7.966571 24 C 8.467514 6.870802 6.632415 6.621248 6.903252 25 C 7.482290 5.668540 5.374049 5.256400 5.590957 26 C 3.365619 2.533826 1.531949 2.554489 3.017749 27 C 3.818923 3.608957 2.547165 3.641940 3.685486 28 C 4.480819 4.751345 3.823152 4.789606 4.675738 29 C 4.765785 5.112135 4.369402 5.147187 5.115124 30 C 4.404455 4.417853 3.863471 4.443441 4.654600 31 C 3.703304 3.128122 2.571856 3.145047 3.634256 32 H 3.139570 4.479899 5.250708 6.679357 7.697263 33 H 1.080514 2.872355 3.646376 4.916857 5.988626 34 H 4.461231 2.678741 1.935998 2.489946 3.093655 35 H 4.933755 2.749751 2.174881 1.092454 2.157927 36 H 8.175851 5.780531 5.910006 4.970364 5.692734 37 H 8.712095 6.626115 6.873284 6.341963 7.070821 38 H 10.196267 8.410087 8.607777 8.304028 8.889746 39 H 8.714435 7.318568 6.966421 7.093556 7.244824 40 H 6.927812 5.171026 4.650931 4.631392 4.823964 41 H 4.122707 3.853516 2.742808 3.884757 3.841263 42 H 5.596426 6.160071 5.452890 6.197060 6.077047 43 H 5.032080 5.095115 4.710452 5.115955 5.364339 44 H 2.720631 1.090396 2.194259 2.819299 4.240544 45 H 3.305135 1.090127 2.184186 2.748690 4.203168 46 H 6.159068 4.254350 2.808292 2.179025 1.092183 47 H 6.900701 4.732476 3.531444 2.177505 1.093009 48 H 5.943747 4.266063 2.849258 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629097 5.716260 0.000000 20 C 3.609968 2.541637 1.473703 4.242630 0.000000 21 C 4.741418 3.034896 2.509780 3.726779 1.406837 22 C 5.999719 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222130 4.284361 1.431906 2.810724 24 C 5.561051 4.958291 3.775799 2.458978 2.431509 25 C 4.174459 3.775891 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797482 10.346174 6.807363 27 C 4.901267 7.281332 6.599372 10.586265 7.418888 28 C 6.156004 8.573947 7.952783 11.925503 8.800372 29 C 6.608657 9.035075 8.600982 12.977092 9.599666 30 C 5.901088 8.261492 8.009379 12.792524 9.143753 31 C 4.558055 6.898717 6.654505 11.546139 7.811871 32 H 6.833754 8.037713 7.163481 9.055671 7.276716 33 H 5.770544 7.661916 7.279315 11.390788 8.155596 34 H 2.453128 4.218616 3.203545 7.139535 3.813552 35 H 2.123221 4.280083 4.347611 9.831860 5.720218 36 H 3.504332 1.079794 2.215865 6.624260 2.944898 37 H 4.849784 2.745001 2.735360 4.590779 2.165801 38 H 6.886868 5.076713 4.656668 2.681344 3.413576 39 H 6.200281 5.897116 4.644292 2.681914 3.413808 40 H 3.795714 4.049156 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326945 9.828633 6.960307 42 H 7.671899 10.100557 9.676495 13.995171 10.669408 43 H 6.543602 8.819037 8.708030 13.684116 9.917420 44 H 3.389563 5.160132 5.031446 9.923943 6.157061 45 H 2.580163 3.967387 3.577346 8.172784 4.521736 46 H 2.783167 4.824594 4.217345 8.615544 5.115587 47 H 2.696586 4.494962 4.407096 9.461070 5.595829 48 H 3.447980 5.727033 5.426180 10.280840 6.552450 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388935 0.000000 26 C 8.090456 9.133373 9.084269 7.965577 6.751896 27 C 8.760830 9.671067 9.422712 8.190913 7.102708 28 C 10.145597 11.056972 10.785243 9.531986 8.467271 29 C 10.908838 11.919729 11.774314 10.575564 9.429589 30 C 10.387661 11.498004 11.515272 10.411035 9.176435 31 C 9.030505 10.163715 10.241304 9.188846 7.923203 32 H 8.075684 8.535189 8.256337 7.469483 6.948720 33 H 9.177195 10.150135 10.216459 9.310170 8.244916 34 H 5.152805 6.046054 5.886267 4.757639 3.564166 35 H 6.828784 8.100479 8.429489 7.565900 6.187794 36 H 2.934411 4.259498 5.289289 5.302031 4.303105 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414555 3.879484 39 H 3.879431 3.414811 2.161083 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319546 9.115461 8.735838 7.452204 6.465324 42 H 11.985496 12.985762 12.811837 11.592665 10.468223 43 H 11.115021 12.277630 12.378131 11.319879 10.052538 44 H 7.135497 8.295456 8.603029 7.813943 6.573085 45 H 5.478860 6.576928 6.864714 6.129632 4.936817 46 H 6.473114 7.463357 7.346942 6.188694 4.956814 47 H 6.792059 7.951815 8.114270 7.150502 5.836621 48 H 7.859831 8.966136 8.971227 7.856921 6.572013 26 27 28 29 30 26 C 0.000000 27 C 1.399569 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650392 5.646472 6.462594 7.217058 7.220973 33 H 3.238169 3.796190 4.213250 4.187416 3.677156 34 H 3.210597 3.628187 5.015712 5.901982 5.657676 35 H 2.779440 4.058995 5.017238 5.077511 4.123197 36 H 7.339851 8.356620 9.643943 10.074274 9.256044 37 H 8.398900 9.209394 10.580738 11.230903 10.585992 38 H 10.114106 10.697426 12.085629 12.919009 12.451072 39 H 8.181525 8.222516 9.510571 10.646562 10.623604 40 H 5.927074 6.161468 7.504123 8.515857 8.354851 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167738 43 H 3.419239 3.877620 3.384519 2.167714 1.083987 44 H 2.762412 4.019327 4.961957 5.021536 4.081576 45 H 3.476450 4.508291 5.735937 6.163024 5.455961 46 H 3.342875 3.674652 4.752373 5.457234 5.239000 47 H 4.027167 4.748007 5.658406 5.979723 5.423920 48 H 2.687827 3.215624 3.949335 4.256038 3.865000 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079207 5.042006 0.000000 35 H 2.851561 7.157489 4.804163 3.492202 0.000000 36 H 7.895642 8.843382 8.576245 5.260238 5.223237 37 H 9.206370 8.538569 9.350690 5.686324 6.845743 38 H 11.100845 9.300574 10.990102 7.071543 8.969453 39 H 9.477714 7.508602 9.586425 5.035578 8.100428 40 H 7.160225 6.560825 7.657451 2.768780 5.645496 41 H 3.373545 5.322317 4.361074 3.192405 4.540725 42 H 3.394388 7.995493 4.952059 6.955441 6.083868 43 H 2.138631 8.002582 4.154023 6.577567 4.593632 44 H 2.831186 5.172331 2.674847 3.655506 2.564807 45 H 4.124582 4.622540 3.787926 2.567029 3.039760 46 H 4.264158 7.490493 6.343949 2.676649 3.066879 47 H 4.446599 8.654667 6.894830 3.901710 2.515506 48 H 3.082473 7.938602 5.820296 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308468 0.000000 38 H 4.716088 2.456981 0.000000 39 H 6.316510 4.963613 4.310764 0.000000 40 H 4.777698 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878125 10.163549 7.381667 5.478555 42 H 11.135768 12.313199 13.990416 11.622763 9.534534 43 H 9.764443 11.230422 13.199460 11.584964 9.273076 44 H 6.049776 7.155950 9.107317 8.321607 6.122927 45 H 4.871989 5.593633 7.400845 6.689333 4.611639 46 H 5.835010 6.906264 8.486117 6.415120 4.083701 47 H 5.385262 6.973995 8.877075 7.571180 5.187861 48 H 6.721894 8.137673 9.953075 8.122610 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527279 0.000000 44 H 4.506256 6.022231 4.556789 0.000000 45 H 4.587892 7.222049 6.105307 1.770836 0.000000 46 H 3.520495 6.409791 6.070844 4.785602 4.436484 47 H 4.920261 6.891725 6.000630 4.918896 4.847855 48 H 3.580918 5.150610 4.557660 4.433123 4.762075 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 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 3103.0610256796 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000034 -0.000001 0.000006 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3165 1669. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2888 891. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 4 cycles NFock= 4 Conv=0.24D-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 0.000000160 0.000002122 0.000001392 2 9 0.000000438 0.000002047 0.000001366 3 9 -0.000001817 -0.000000596 -0.000000799 4 8 -0.000000469 -0.000000357 -0.000000255 5 7 0.000001667 -0.000000616 0.000000213 6 7 0.000002014 -0.000001381 -0.000000356 7 7 0.000002566 -0.000001474 -0.000000325 8 7 -0.000000335 0.000000393 0.000000109 9 7 -0.000000059 -0.000003454 -0.000002076 10 6 0.000002344 -0.000001863 -0.000000765 11 6 0.000002102 -0.000000509 -0.000000118 12 6 0.000001162 0.000000461 0.000000405 13 6 -0.000000080 0.000000394 0.000000238 14 6 -0.000000658 0.000001463 0.000000650 15 6 -0.000001880 0.000001400 0.000000478 16 6 -0.000000391 0.000001198 0.000000657 17 6 0.000000346 0.000001301 0.000000920 18 6 -0.000000056 0.000000515 0.000000464 19 6 -0.000000254 -0.000002649 -0.000001840 20 6 -0.000000126 -0.000000312 -0.000000288 21 6 0.000000451 -0.000000359 -0.000000109 22 6 0.000000386 -0.000001141 -0.000000514 23 6 -0.000000062 -0.000001963 -0.000001196 24 6 -0.000000596 -0.000001923 -0.000001441 25 6 -0.000000592 -0.000001103 -0.000000876 26 6 -0.000000420 0.000000657 0.000000199 27 6 -0.000001104 -0.000000048 -0.000000161 28 6 -0.000001241 0.000000045 -0.000000263 29 6 -0.000001049 0.000000864 0.000000288 30 6 -0.000000544 0.000001540 0.000000894 31 6 -0.000000095 0.000001307 0.000000789 32 1 0.000002597 -0.000002691 -0.000001089 33 1 0.000002096 -0.000000002 0.000000497 34 1 -0.000000353 -0.000000416 -0.000000363 35 1 -0.000000220 0.000001884 0.000001227 36 1 0.000000537 0.000001601 0.000001112 37 1 0.000001011 0.000000179 0.000000314 38 1 0.000000893 -0.000001163 -0.000000583 39 1 -0.000001123 -0.000002477 -0.000001799 40 1 -0.000001042 -0.000001112 -0.000000884 41 1 -0.000001246 -0.000000677 -0.000000695 42 1 -0.000001231 0.000000902 0.000000292 43 1 -0.000000163 0.000002097 0.000001304 44 1 0.000001540 0.000000927 0.000001023 45 1 0.000001405 0.000000292 0.000000449 46 1 -0.000002252 0.000000876 0.000000036 47 1 -0.000002150 0.000002166 0.000000834 48 1 -0.000002111 0.000001655 0.000000648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003454 RMS 0.000001201 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 0.000000157 RMS 0.000000035 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.84D-10 DEPred=-8.35D-12 R= 2.20D+01 Trust test= 2.20D+01 RLast= 7.32D-05 DXMaxT set to 1.06D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 0 ITU= 1 -1 1 0 Eigenvalues --- 0.00158 0.00231 0.00239 0.00428 0.00660 Eigenvalues --- 0.00804 0.00918 0.01295 0.01442 0.01585 Eigenvalues --- 0.01740 0.01841 0.01937 0.02001 0.02020 Eigenvalues --- 0.02082 0.02095 0.02108 0.02128 0.02141 Eigenvalues --- 0.02148 0.02162 0.02164 0.02188 0.02194 Eigenvalues --- 0.02215 0.02220 0.02232 0.02240 0.02400 Eigenvalues --- 0.02414 0.02446 0.03133 0.04409 0.04649 Eigenvalues --- 0.04886 0.05103 0.05339 0.05491 0.05540 Eigenvalues --- 0.05702 0.05944 0.06598 0.06833 0.07151 Eigenvalues --- 0.07510 0.08224 0.08379 0.09722 0.12371 Eigenvalues --- 0.14635 0.14838 0.15863 0.15925 0.15982 Eigenvalues --- 0.16000 0.16001 0.16004 0.16006 0.16010 Eigenvalues --- 0.16039 0.16068 0.16246 0.17334 0.18027 Eigenvalues --- 0.18994 0.20281 0.20482 0.21887 0.22033 Eigenvalues --- 0.22446 0.22996 0.23098 0.23457 0.23873 Eigenvalues --- 0.24115 0.24460 0.24610 0.24786 0.24947 Eigenvalues --- 0.24996 0.25097 0.25474 0.25754 0.26710 Eigenvalues --- 0.27185 0.28088 0.28640 0.29450 0.29754 Eigenvalues --- 0.31955 0.33344 0.34090 0.34354 0.34498 Eigenvalues --- 0.34552 0.34807 0.34938 0.35335 0.35386 Eigenvalues --- 0.35407 0.35437 0.35481 0.35493 0.35654 Eigenvalues --- 0.35721 0.35865 0.36013 0.36144 0.37375 Eigenvalues --- 0.37697 0.39005 0.40968 0.41541 0.41751 Eigenvalues --- 0.42582 0.43533 0.44251 0.44838 0.45274 Eigenvalues --- 0.46097 0.46200 0.46323 0.46775 0.47344 Eigenvalues --- 0.47536 0.48301 0.48856 0.49694 0.49895 Eigenvalues --- 0.51361 0.52034 0.52643 0.54271 0.57614 Eigenvalues --- 0.63142 0.65384 1.26394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-7.01353176D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.65424 0.30459 -0.00668 0.03894 0.00891 Iteration 1 RMS(Cart)= 0.00000669 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97908 0.00000 0.00000 0.00000 0.00000 2.97908 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00000 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R36 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R37 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65545 0.00000 0.00000 0.00000 0.00000 2.65545 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64480 0.00000 0.00000 0.00000 0.00000 2.64480 R44 2.64441 0.00000 0.00000 0.00000 0.00000 2.64441 R45 2.62502 0.00000 0.00000 0.00000 0.00000 2.62502 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86091 0.00000 0.00000 0.00000 0.00000 1.86091 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A5 2.26057 0.00000 0.00000 0.00000 0.00000 2.26057 A6 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A7 1.78650 0.00000 0.00000 0.00000 0.00000 1.78650 A8 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A9 2.01084 0.00000 0.00000 0.00000 0.00000 2.01084 A10 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A11 2.15048 0.00000 0.00000 0.00000 0.00000 2.15048 A12 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A13 2.14591 0.00000 0.00000 0.00000 0.00000 2.14591 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97767 0.00000 0.00000 0.00000 0.00000 1.97767 A16 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A17 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92532 0.00000 0.00000 0.00000 0.00000 1.92532 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.89554 0.00000 0.00000 0.00000 0.00000 1.89554 A21 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A22 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0.00000 0.00000 0.00000 0.00000 2.16223 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A44 2.24804 0.00000 0.00000 0.00000 0.00000 2.24804 A45 1.98884 0.00000 0.00000 0.00000 0.00000 1.98884 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20627 0.00000 0.00000 0.00000 0.00000 2.20627 A48 2.11534 0.00000 0.00000 0.00000 0.00000 2.11534 A49 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A53 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A54 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A55 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A59 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A60 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A61 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A62 2.09835 0.00000 0.00000 0.00000 0.00000 2.09835 A63 2.11010 0.00000 0.00000 0.00000 0.00000 2.11010 A64 2.08354 0.00000 0.00000 0.00000 0.00000 2.08354 A65 2.08951 0.00000 0.00000 0.00000 0.00000 2.08951 A66 2.10475 0.00000 0.00000 0.00000 0.00000 2.10475 A67 2.13960 0.00000 0.00000 0.00000 0.00000 2.13960 A68 2.03878 0.00000 0.00000 0.00000 0.00000 2.03878 A69 2.09412 0.00000 0.00000 0.00000 0.00000 2.09412 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09042 A71 2.09865 0.00000 0.00000 0.00000 0.00000 2.09865 A72 2.06807 0.00000 0.00000 0.00000 0.00000 2.06807 A73 2.07499 0.00000 0.00000 0.00000 0.00000 2.07499 A74 2.14013 0.00000 0.00000 0.00000 0.00000 2.14013 A75 2.06054 0.00000 0.00000 0.00000 0.00000 2.06054 A76 2.10181 0.00000 0.00000 0.00000 0.00000 2.10181 A77 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 A78 2.08079 0.00000 0.00000 0.00000 0.00000 2.08079 A79 2.12048 0.00000 0.00000 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D89 3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D95 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D102 0.01196 0.00000 0.00000 0.00000 0.00000 0.01196 D103 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D104 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D105 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D106 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D107 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D112 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D116 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14099 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D122 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.877747D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977428 7.980604 6.708606 2 9 0 -1.991735 10.824048 2.785495 3 9 0 2.387035 9.338994 -0.084563 4 8 0 1.104538 8.427265 4.469104 5 7 0 1.121094 11.246010 5.076519 6 7 0 2.163523 10.971539 5.908791 7 7 0 2.663932 12.727995 4.560021 8 7 0 -0.490391 7.369508 6.505038 9 7 0 3.757209 4.163857 12.008540 10 6 0 3.056608 11.885181 5.557561 11 6 0 1.442345 12.292387 4.284942 12 6 0 -0.095491 10.449498 5.109393 13 6 0 -0.042003 9.199699 4.172505 14 6 0 -1.346497 8.339170 4.379919 15 6 0 -1.371379 7.106576 3.452004 16 6 0 -1.471110 7.889931 5.817107 17 6 0 -2.190496 7.269952 8.071353 18 6 0 -0.870174 7.017192 7.791006 19 6 0 2.974229 4.648830 11.296296 20 6 0 0.118077 6.415066 8.703477 21 6 0 -0.127257 6.323397 10.085721 22 6 0 0.801914 5.743593 10.937968 23 6 0 2.010807 5.244934 10.420607 24 6 0 2.271043 5.337179 9.042793 25 6 0 1.332139 5.916394 8.198927 26 6 0 0.079778 9.647034 2.712393 27 6 0 1.193337 9.283403 1.946528 28 6 0 1.297357 9.707406 0.627814 29 6 0 0.329009 10.491954 0.015090 30 6 0 -0.786476 10.862346 0.765486 31 6 0 -0.887847 10.438345 2.083307 32 1 0 4.021337 11.949797 6.042305 33 1 0 0.767072 12.699590 3.546224 34 1 0 0.930073 7.984163 5.323866 35 1 0 -2.204823 8.972687 4.144573 36 1 0 -2.741100 7.065081 8.977343 37 1 0 -1.044560 6.722019 10.504795 38 1 0 0.602360 5.681291 12.001892 39 1 0 3.202409 4.953171 8.641495 40 1 0 1.531642 5.979047 7.135994 41 1 0 1.970324 8.671823 2.385082 42 1 0 0.446162 10.802247 -1.016670 43 1 0 -1.575944 11.473156 0.342782 44 1 0 -0.934875 11.090385 4.837985 45 1 0 -0.224884 10.125654 6.142234 46 1 0 -0.491997 6.482334 3.624842 47 1 0 -2.266414 6.508671 3.641977 48 1 0 -1.381839 7.412606 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944448 0.000000 3 F 8.761840 5.442080 0.000000 4 O 4.677320 4.262161 4.817877 0.000000 5 N 5.488576 3.888000 5.645891 2.883496 0.000000 6 N 6.001232 5.200279 6.215743 3.109257 1.361863 7 N 7.679784 5.333778 5.756229 4.575615 2.200773 8 N 2.569092 5.293664 7.455286 2.794221 4.434502 9 N 9.381481 12.746492 13.225073 9.058498 10.254701 10 C 7.278751 5.856289 6.226152 4.117341 2.094315 11 C 6.633251 4.024582 5.357943 3.884224 1.350815 12 C 4.118068 3.022670 5.862878 2.437101 1.454507 13 C 4.066291 2.892017 4.903291 1.413924 2.521392 14 C 2.865535 3.022108 5.905125 2.454239 3.876077 15 C 3.734806 3.827358 5.622870 2.984774 5.097683 16 C 1.752709 4.250972 7.198248 2.956315 4.304794 17 C 1.726664 6.372708 9.578815 5.017252 5.978687 18 C 2.557396 6.387894 8.833162 4.113736 5.405228 19 C 8.220087 11.628751 12.323408 8.023893 9.254324 20 C 4.001571 7.675476 9.535574 4.790820 6.123633 21 C 4.719610 8.776414 10.901843 6.122905 7.133204 22 C 6.097142 10.003915 11.701954 7.009984 8.045810 23 C 6.793035 10.268485 11.281023 6.809474 8.084787 24 C 6.323177 9.350443 9.966775 5.641630 7.208883 25 C 5.005435 8.027356 9.024589 4.501983 6.180516 26 C 5.300304 2.383667 3.638858 2.371498 3.038116 27 C 6.462968 3.636226 2.356552 2.665380 3.695117 28 C 7.630968 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178229 30 C 6.958835 2.352563 3.621374 4.818956 4.729801 31 C 5.639169 1.363966 4.078368 3.702171 3.694250 32 H 8.073485 6.930452 6.857533 4.836415 3.136793 33 H 6.803732 3.421605 5.205815 4.383874 2.140100 34 H 4.145610 4.800545 5.762761 0.978466 3.276784 35 H 2.855768 2.306521 6.253394 3.369670 4.135002 36 H 2.457885 7.282195 10.657701 6.080188 6.900227 37 H 4.441966 8.792689 11.434986 6.629936 7.390719 38 H 6.791215 10.868268 12.753285 8.033396 8.899212 39 H 7.147852 9.784634 9.800223 5.820587 7.526005 40 H 4.951829 7.403720 8.009831 3.645338 5.670175 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146496 43 H 7.394985 2.561458 4.521335 5.786966 5.452877 44 H 4.164372 2.323920 6.191440 3.374535 2.075602 45 H 3.535324 3.857099 6.798085 2.729698 2.050025 46 H 4.234593 4.669496 5.496273 2.654140 5.234695 47 H 3.475103 4.408116 6.599425 3.965912 5.997957 48 H 4.626286 3.486521 4.909766 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513690 6.515077 0.000000 9 N 9.278540 11.402638 7.655510 0.000000 10 C 1.325030 1.363678 5.819812 10.085872 0.000000 11 C 2.213961 1.325782 5.735767 11.449260 2.095524 12 C 2.452490 3.620466 3.404424 10.097069 3.492530 13 C 3.319405 4.463308 2.998559 10.059679 4.327999 14 C 4.646188 5.947921 2.487829 10.083497 5.774805 15 C 5.785263 7.007980 3.188461 10.400784 6.846568 16 C 4.766054 6.487349 1.306100 8.919236 6.043973 17 C 6.110311 8.104638 2.313787 7.779746 7.426411 18 C 5.327562 7.452680 1.386390 6.880536 6.641175 19 C 8.346203 10.523621 6.508597 1.164280 9.236051 20 C 5.723248 7.968856 2.472717 5.406908 6.960884 21 C 6.655798 8.907468 3.748001 4.842511 7.846953 22 C 7.380923 9.639875 4.895358 3.517877 8.470628 23 C 7.292038 9.527290 5.108961 2.596185 8.296734 24 C 6.448220 8.652963 4.265686 3.518669 7.459241 25 C 5.611632 7.836659 2.881391 4.844120 6.751075 26 C 4.038969 4.425370 4.460535 11.402064 4.686768 27 C 4.414815 4.567079 5.222829 11.577014 4.824996 28 C 5.498818 5.143320 6.572942 12.895842 5.669222 29 C 6.191216 5.577467 7.248483 13.987144 6.332445 30 C 5.930261 5.457513 6.725327 13.853558 6.227316 31 C 4.922345 4.898136 5.396983 12.627588 5.451834 32 H 2.103874 2.155298 6.445840 9.812572 1.081598 33 H 3.243140 2.150969 6.224593 12.385896 3.154475 34 H 3.284502 5.108196 1.946968 8.201969 4.449124 35 H 5.117649 6.162768 3.328851 10.977825 6.177525 36 H 6.980813 8.988643 3.357180 7.735197 8.278991 37 H 7.033738 9.228489 4.089548 5.644681 8.243358 38 H 8.218871 10.454070 5.853170 3.500817 9.275828 39 H 6.690868 8.797516 4.903051 3.502544 7.588456 40 H 5.179796 7.312046 2.533793 5.655949 6.300745 41 H 4.212190 4.654458 4.972441 10.776161 4.644384 42 H 7.137227 6.302895 8.320872 14.989575 7.155955 43 H 6.724261 6.110341 7.482763 14.763410 6.987433 44 H 3.280369 3.963639 4.101409 11.018589 4.132968 45 H 2.544505 4.197717 2.792572 9.263564 3.769080 46 H 5.693959 7.059938 3.013737 9.680779 6.746758 47 H 6.684308 7.989437 3.477415 10.572680 7.804542 48 H 6.125578 7.019418 4.197523 11.367546 7.046409 11 12 13 14 15 11 C 0.000000 12 C 2.537892 0.000000 13 C 3.432295 1.562887 0.000000 14 C 4.838862 2.559421 1.576463 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824082 4.851903 3.934749 4.694255 18 C 6.742990 4.424015 4.306129 3.689177 4.368767 19 C 10.484738 9.019351 8.975325 8.951176 9.298265 20 C 7.471280 5.407373 5.320668 4.953818 5.502239 21 C 8.470037 6.464485 6.576208 6.173011 6.794660 22 C 9.357329 7.544744 7.643844 7.372971 7.913316 23 C 9.361417 7.728710 7.674175 7.572034 7.966574 24 C 8.467515 6.870802 6.632416 6.621249 6.903254 25 C 7.482293 5.668542 5.374051 5.256401 5.590958 26 C 3.365619 2.533826 1.531949 2.554489 3.017749 27 C 3.818923 3.608957 2.547165 3.641940 3.685485 28 C 4.480819 4.751345 3.823152 4.789606 4.675737 29 C 4.765785 5.112135 4.369402 5.147187 5.115123 30 C 4.404455 4.417853 3.863471 4.443440 4.654599 31 C 3.703304 3.128122 2.571856 3.145047 3.634256 32 H 3.139570 4.479899 5.250707 6.679357 7.697261 33 H 1.080514 2.872355 3.646377 4.916857 5.988627 34 H 4.461230 2.678741 1.935999 2.489947 3.093656 35 H 4.933756 2.749751 2.174881 1.092454 2.157927 36 H 8.175852 5.780533 5.910007 4.970365 5.692734 37 H 8.712076 6.626100 6.873275 6.341960 7.070824 38 H 10.196249 8.410074 8.607770 8.304026 8.889751 39 H 8.714441 7.318572 6.966425 7.093558 7.244825 40 H 6.927823 5.171035 4.650938 4.631395 4.823964 41 H 4.122707 3.853516 2.742808 3.884756 3.841262 42 H 5.596426 6.160071 5.452890 6.197060 6.077047 43 H 5.032080 5.095115 4.710452 5.115954 5.364339 44 H 2.720631 1.090396 2.194260 2.819299 4.240544 45 H 3.305135 1.090127 2.184186 2.748690 4.203167 46 H 6.159068 4.254350 2.808292 2.179025 1.092183 47 H 6.900700 4.732476 3.531444 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629096 5.716260 0.000000 20 C 3.609968 2.541637 1.473702 4.242629 0.000000 21 C 4.741417 3.034897 2.509780 3.726779 1.406837 22 C 5.999718 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561052 4.958289 3.775799 2.458978 2.431509 25 C 4.174460 3.775890 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797481 10.346172 6.807361 27 C 4.901267 7.281332 6.599372 10.586265 7.418888 28 C 6.156004 8.573948 7.952783 11.925503 8.800372 29 C 6.608657 9.035075 8.600981 12.977091 9.599665 30 C 5.901088 8.261492 8.009378 12.792522 9.143752 31 C 4.558055 6.898717 6.654504 11.546137 7.811869 32 H 6.833754 8.037714 7.163479 9.055660 7.276710 33 H 5.770544 7.661917 7.279312 11.390781 8.155592 34 H 2.453130 4.218617 3.203545 7.139534 3.813551 35 H 2.123220 4.280083 4.347611 9.831859 5.720218 36 H 3.504332 1.079794 2.215864 6.624259 2.944897 37 H 4.849782 2.745003 2.735359 4.590779 2.165801 38 H 6.886867 5.076714 4.656668 2.681344 3.413576 39 H 6.200282 5.897114 4.644291 2.681913 3.413807 40 H 3.795716 4.049154 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326945 9.828633 6.960307 42 H 7.671899 10.100557 9.676494 13.995171 10.669408 43 H 6.543602 8.819037 8.708029 13.684114 9.917419 44 H 3.389563 5.160132 5.031444 9.923936 6.157056 45 H 2.580164 3.967388 3.577343 8.172777 4.521731 46 H 2.783167 4.824594 4.217346 8.615548 5.115589 47 H 2.696586 4.494962 4.407099 9.461075 5.595833 48 H 3.447980 5.727033 5.426181 10.280843 6.552452 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419810 2.795236 2.418121 1.388935 0.000000 26 C 8.090451 9.133369 9.084268 7.965579 6.751899 27 C 8.760826 9.671063 9.422712 8.190916 7.102711 28 C 10.145593 11.056969 10.785243 9.531990 8.467275 29 C 10.908834 11.919725 11.774313 10.575567 9.429592 30 C 10.387656 11.498000 11.515270 10.411037 9.176437 31 C 9.030500 10.163710 10.241302 9.188847 7.923205 32 H 8.075668 8.535172 8.256327 7.469483 6.948723 33 H 9.177183 10.150122 10.216453 9.310171 8.244919 34 H 5.152801 6.046050 5.886266 4.757640 3.564169 35 H 6.828782 8.100477 8.429488 7.565900 6.187795 36 H 2.934413 4.259499 5.289288 5.302029 4.303102 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414555 3.879484 39 H 3.879431 3.414811 2.161083 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319542 9.115458 8.735838 7.452207 6.465327 42 H 11.985492 12.985759 12.811836 11.592668 10.468226 43 H 11.115016 12.277625 12.378129 11.319881 10.052540 44 H 7.135486 8.295446 8.603023 7.813943 6.573086 45 H 5.478849 6.576917 6.864708 6.129632 4.936818 46 H 6.473118 7.463361 7.346945 6.188696 4.956815 47 H 6.792066 7.951822 8.114275 7.150505 5.836623 48 H 7.859833 8.966139 8.971229 7.856923 6.572015 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650391 5.646471 6.462593 7.217057 7.220972 33 H 3.238170 3.796191 4.213251 4.187417 3.677157 34 H 3.210597 3.628187 5.015713 5.901982 5.657676 35 H 2.779440 4.058995 5.017238 5.077510 4.123196 36 H 7.339852 8.356620 9.643944 10.074274 9.256044 37 H 8.398892 9.209387 10.580731 11.230896 10.585984 38 H 10.114100 10.697421 12.085623 12.919003 12.451065 39 H 8.181530 8.222521 9.510576 10.646568 10.623608 40 H 5.927081 6.161475 7.504130 8.515864 8.354858 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167738 43 H 3.419239 3.877620 3.384520 2.167715 1.083987 44 H 2.762412 4.019328 4.961958 5.021537 4.081577 45 H 3.476450 4.508291 5.735937 6.163024 5.455961 46 H 3.342875 3.674653 4.752373 5.457235 5.239001 47 H 4.027166 4.748006 5.658405 5.979722 5.423919 48 H 2.687826 3.215622 3.949333 4.256037 3.865000 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.161030 4.169275 0.000000 34 H 4.452983 5.079204 5.042006 0.000000 35 H 2.851560 7.157489 4.804164 3.492203 0.000000 36 H 7.895643 8.843385 8.576246 5.260239 5.223238 37 H 9.206362 8.538547 9.350672 5.686318 6.845739 38 H 11.100838 9.300551 10.990085 7.071538 8.969450 39 H 9.477719 7.508609 9.586431 5.035582 8.100430 40 H 7.160231 6.560838 7.657461 2.768788 5.645499 41 H 3.373545 5.322316 4.361075 3.192405 4.540724 42 H 3.394387 7.995492 4.952060 6.955442 6.083868 43 H 2.138630 8.002582 4.154023 6.577567 4.593632 44 H 2.831186 5.172332 2.674847 3.655506 2.564807 45 H 4.124582 4.622540 3.787926 2.567028 3.039760 46 H 4.264158 7.490492 6.343950 2.676650 3.066879 47 H 4.446598 8.654666 6.894830 3.901712 2.515506 48 H 3.082473 7.938600 5.820296 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308474 0.000000 38 H 4.716090 2.456982 0.000000 39 H 6.316507 4.963613 4.310764 0.000000 40 H 4.777695 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878119 10.163545 7.381673 5.478562 42 H 11.135769 12.313191 13.990410 11.622768 9.534541 43 H 9.764443 11.230414 13.199453 11.584969 9.273083 44 H 6.049777 7.155934 9.107303 8.321611 6.122935 45 H 4.871991 5.593616 7.400830 6.689336 4.611648 46 H 5.835009 6.906268 8.486122 6.415121 4.083700 47 H 5.385262 6.974003 8.877083 7.571181 5.187860 48 H 6.721894 8.137675 9.953078 8.122611 5.739341 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506257 6.022231 4.556790 0.000000 45 H 4.587891 7.222049 6.105307 1.770836 0.000000 46 H 3.520495 6.409791 6.070845 4.785602 4.436484 47 H 4.920260 6.891724 6.000629 4.918896 4.847855 48 H 3.580916 5.150609 4.557661 4.433123 4.762074 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 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 3103.0611129373 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.000012 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2766 2749. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1341 713. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 2 cycles NFock= 2 Conv=0.78D-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 0.000000239 0.000002129 0.000001332 2 9 0.000000502 0.000001998 0.000001310 3 9 -0.000001799 -0.000000600 -0.000000831 4 8 -0.000000518 -0.000000385 -0.000000302 5 7 0.000001656 -0.000000637 0.000000246 6 7 0.000002240 -0.000001291 -0.000000301 7 7 0.000002541 -0.000001549 -0.000000321 8 7 -0.000000289 0.000000430 0.000000192 9 7 -0.000000046 -0.000003463 -0.000002059 10 6 0.000002138 -0.000001994 -0.000000722 11 6 0.000002278 -0.000000258 -0.000000181 12 6 0.000001045 0.000000235 0.000000441 13 6 -0.000000077 0.000000443 0.000000150 14 6 -0.000000632 0.000001334 0.000000740 15 6 -0.000001855 0.000001479 0.000000511 16 6 -0.000000457 0.000001299 0.000000538 17 6 0.000000393 0.000001361 0.000000875 18 6 -0.000000058 0.000000359 0.000000560 19 6 -0.000000354 -0.000002591 -0.000001940 20 6 -0.000000123 -0.000000293 -0.000000317 21 6 0.000000516 -0.000000388 -0.000000177 22 6 0.000000492 -0.000001193 -0.000000605 23 6 -0.000000053 -0.000001962 -0.000001192 24 6 -0.000000623 -0.000001902 -0.000001312 25 6 -0.000000612 -0.000001110 -0.000000769 26 6 -0.000000454 0.000000690 0.000000143 27 6 -0.000001177 -0.000000026 -0.000000076 28 6 -0.000001160 -0.000000028 -0.000000177 29 6 -0.000001100 0.000000909 0.000000214 30 6 -0.000000579 0.000001522 0.000001006 31 6 -0.000000035 0.000001288 0.000000934 32 1 0.000002602 -0.000002668 -0.000001103 33 1 0.000002025 -0.000000012 0.000000443 34 1 -0.000000406 -0.000000374 -0.000000370 35 1 -0.000000228 0.000001924 0.000001206 36 1 0.000000522 0.000001606 0.000001133 37 1 0.000000948 0.000000184 0.000000332 38 1 0.000000879 -0.000001190 -0.000000584 39 1 -0.000001120 -0.000002461 -0.000001795 40 1 -0.000001028 -0.000001082 -0.000000931 41 1 -0.000001236 -0.000000669 -0.000000720 42 1 -0.000001230 0.000000916 0.000000240 43 1 -0.000000177 0.000002111 0.000001265 44 1 0.000001532 0.000000991 0.000000963 45 1 0.000001429 0.000000303 0.000000509 46 1 -0.000002244 0.000000862 0.000000037 47 1 -0.000002191 0.000002102 0.000000833 48 1 -0.000002114 0.000001650 0.000000628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003463 RMS 0.000001202 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 0.000000341 RMS 0.000000049 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 DE= 1.86D-10 DEPred=-1.88D-12 R=-9.93D+01 Trust test=-9.93D+01 RLast= 2.48D-05 DXMaxT set to 5.30D-02 ITU= -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 1 ITU= 0 1 -1 1 0 Eigenvalues --- 0.00092 0.00230 0.00242 0.00429 0.00513 Eigenvalues --- 0.00836 0.00906 0.01273 0.01415 0.01577 Eigenvalues --- 0.01737 0.01836 0.01948 0.01990 0.02021 Eigenvalues --- 0.02083 0.02090 0.02111 0.02127 0.02140 Eigenvalues --- 0.02145 0.02161 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02216 0.02226 0.02241 0.02414 Eigenvalues --- 0.02422 0.02465 0.03129 0.04431 0.04580 Eigenvalues --- 0.04823 0.05152 0.05339 0.05463 0.05538 Eigenvalues --- 0.05812 0.05924 0.06599 0.06773 0.07191 Eigenvalues --- 0.07528 0.08155 0.08367 0.09789 0.12433 Eigenvalues --- 0.14409 0.14772 0.15879 0.15926 0.15965 Eigenvalues --- 0.15993 0.16001 0.16002 0.16006 0.16012 Eigenvalues --- 0.16033 0.16062 0.16295 0.17362 0.17997 Eigenvalues --- 0.18992 0.19778 0.20114 0.21811 0.22027 Eigenvalues --- 0.22372 0.22985 0.23145 0.23402 0.23887 Eigenvalues --- 0.24208 0.24501 0.24707 0.24844 0.24990 Eigenvalues --- 0.25034 0.25091 0.25560 0.25749 0.26770 Eigenvalues --- 0.27091 0.27947 0.28502 0.29431 0.30278 Eigenvalues --- 0.31937 0.33146 0.33966 0.34255 0.34492 Eigenvalues --- 0.34543 0.34763 0.34916 0.35250 0.35342 Eigenvalues --- 0.35386 0.35407 0.35437 0.35492 0.35567 Eigenvalues --- 0.35746 0.35886 0.35986 0.36344 0.37188 Eigenvalues --- 0.37909 0.38908 0.40416 0.40947 0.41629 Eigenvalues --- 0.42575 0.43306 0.44777 0.44874 0.45281 Eigenvalues --- 0.45936 0.46242 0.46757 0.46910 0.47414 Eigenvalues --- 0.48143 0.48699 0.49142 0.49768 0.50341 Eigenvalues --- 0.51451 0.52415 0.54290 0.57516 0.59630 Eigenvalues --- 0.64715 0.67539 1.26086 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.15740081D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.28029 0.58265 0.08984 0.01281 0.03440 Iteration 1 RMS(Cart)= 0.00000366 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97908 0.00000 0.00000 0.00000 0.00000 2.97908 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00000 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R36 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R37 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65545 0.00000 0.00000 0.00000 0.00000 2.65545 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64480 0.00000 0.00000 0.00000 0.00000 2.64480 R44 2.64441 0.00000 0.00000 0.00000 0.00000 2.64441 R45 2.62502 0.00000 0.00000 0.00000 0.00000 2.62502 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86091 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 0.000022 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.751949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977426 7.980609 6.708608 2 9 0 -1.991734 10.824047 2.785495 3 9 0 2.387034 9.338992 -0.084564 4 8 0 1.104539 8.427266 4.469105 5 7 0 1.121094 11.246012 5.076517 6 7 0 2.163525 10.971543 5.908788 7 7 0 2.663930 12.727999 4.560017 8 7 0 -0.490390 7.369509 6.505039 9 7 0 3.757206 4.163851 12.008539 10 6 0 3.056608 11.885185 5.557556 11 6 0 1.442343 12.292389 4.284939 12 6 0 -0.095490 10.449499 5.109393 13 6 0 -0.042002 9.199700 4.172506 14 6 0 -1.346496 8.339170 4.379919 15 6 0 -1.371377 7.106576 3.452006 16 6 0 -1.471109 7.889933 5.817108 17 6 0 -2.190495 7.269956 8.071355 18 6 0 -0.870173 7.017193 7.791007 19 6 0 2.974227 4.648825 11.296296 20 6 0 0.118077 6.415066 8.703478 21 6 0 -0.127259 6.323391 10.085721 22 6 0 0.801910 5.743586 10.937968 23 6 0 2.010805 5.244931 10.420607 24 6 0 2.271044 5.337181 9.042794 25 6 0 1.332140 5.916398 8.198928 26 6 0 0.079778 9.647034 2.712393 27 6 0 1.193338 9.283402 1.946528 28 6 0 1.297357 9.707405 0.627813 29 6 0 0.329009 10.491952 0.015089 30 6 0 -0.786476 10.862344 0.765486 31 6 0 -0.887847 10.438344 2.083307 32 1 0 4.021338 11.949802 6.042300 33 1 0 0.767069 12.699591 3.546222 34 1 0 0.930074 7.984164 5.323867 35 1 0 -2.204822 8.972687 4.144573 36 1 0 -2.741099 7.065088 8.977345 37 1 0 -1.044564 6.722009 10.504795 38 1 0 0.602354 5.681279 12.001892 39 1 0 3.202411 4.953176 8.641496 40 1 0 1.531646 5.979055 7.135996 41 1 0 1.970325 8.671823 2.385083 42 1 0 0.446161 10.802245 -1.016671 43 1 0 -1.575945 11.473154 0.342781 44 1 0 -0.934875 11.090385 4.837985 45 1 0 -0.224881 10.125655 6.142234 46 1 0 -0.491995 6.482334 3.624845 47 1 0 -2.266412 6.508671 3.641979 48 1 0 -1.381837 7.412605 2.403495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944446 0.000000 3 F 8.761839 5.442080 0.000000 4 O 4.677320 4.262160 4.817877 0.000000 5 N 5.488574 3.887999 5.645891 2.883496 0.000000 6 N 6.001231 5.200278 6.215742 3.109257 1.361863 7 N 7.679782 5.333776 5.756228 4.575616 2.200773 8 N 2.569091 5.293664 7.455287 2.794222 4.434505 9 N 9.381481 12.746493 13.225075 9.058500 10.254707 10 C 7.278750 5.856287 6.226150 4.117341 2.094315 11 C 6.633248 4.024580 5.357943 3.884225 1.350815 12 C 4.118066 3.022669 5.862878 2.437101 1.454507 13 C 4.066290 2.892017 4.903291 1.413924 2.521392 14 C 2.865535 3.022108 5.905125 2.454239 3.876078 15 C 3.734807 3.827359 5.622870 2.984774 5.097684 16 C 1.752709 4.250972 7.198248 2.956316 4.304795 17 C 1.726664 6.372707 9.578815 5.017252 5.978686 18 C 2.557396 6.387894 8.833163 4.113737 5.405230 19 C 8.220087 11.628752 12.323410 8.023895 9.254330 20 C 4.001571 7.675477 9.535575 4.790821 6.123636 21 C 4.719610 8.776416 10.901845 6.122908 7.133212 22 C 6.097142 10.003917 11.701956 7.009987 8.045818 23 C 6.793035 10.268486 11.281024 6.809475 8.084792 24 C 6.323177 9.350442 9.966775 5.641630 7.208885 25 C 5.005435 8.027355 9.024588 4.501982 6.180516 26 C 5.300303 2.383667 3.638858 2.371499 3.038116 27 C 6.462968 3.636225 2.356552 2.665380 3.695117 28 C 7.630967 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178229 30 C 6.958834 2.352562 3.621374 4.818956 4.729801 31 C 5.639168 1.363966 4.078368 3.702171 3.694249 32 H 8.073485 6.930450 6.857531 4.836416 3.136793 33 H 6.803729 3.421603 5.205816 4.383875 2.140100 34 H 4.145610 4.800545 5.762761 0.978466 3.276785 35 H 2.855768 2.306521 6.253393 3.369670 4.135002 36 H 2.457885 7.282193 10.657701 6.080189 6.900226 37 H 4.441966 8.792693 11.434990 6.629940 7.390729 38 H 6.791215 10.868272 12.753288 8.033399 8.899222 39 H 7.147852 9.784632 9.800222 5.820586 7.526004 40 H 4.951829 7.403717 8.009829 3.645335 5.670172 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146495 43 H 7.394983 2.561458 4.521335 5.786966 5.452876 44 H 4.164368 2.323920 6.191442 3.374535 2.075602 45 H 3.535323 3.857100 6.798084 2.729697 2.050025 46 H 4.234595 4.669497 5.496273 2.654140 5.234695 47 H 3.475105 4.408116 6.599424 3.965912 5.997957 48 H 4.626287 3.486522 4.909765 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513693 6.515079 0.000000 9 N 9.278548 11.402647 7.655510 0.000000 10 C 1.325030 1.363678 5.819815 10.085882 0.000000 11 C 2.213961 1.325782 5.735769 11.449267 2.095524 12 C 2.452491 3.620466 3.404425 10.097072 3.492530 13 C 3.319405 4.463308 2.998560 10.059681 4.327999 14 C 4.646189 5.947921 2.487829 10.083497 5.774805 15 C 5.785264 7.007980 3.188460 10.400781 6.846568 16 C 4.766056 6.487350 1.306100 8.919236 6.043974 17 C 6.110313 8.104638 2.313787 7.779746 7.426413 18 C 5.327565 7.452683 1.386390 6.880536 6.641179 19 C 8.346211 10.523630 6.508597 1.164280 9.236061 20 C 5.723253 7.968861 2.472717 5.406908 6.960889 21 C 6.655808 8.907477 3.748002 4.842511 7.846964 22 C 7.380933 9.639886 4.895358 3.517877 8.470639 23 C 7.292045 9.527298 5.108961 2.596185 8.296743 24 C 6.448223 8.652967 4.265686 3.518668 7.459246 25 C 5.611633 7.836660 2.881390 4.844120 6.751078 26 C 4.038968 4.425369 4.460535 11.402066 4.686767 27 C 4.414815 4.567079 5.222830 11.577016 4.824995 28 C 5.498817 5.143319 6.572943 12.895843 5.669220 29 C 6.191215 5.577465 7.248483 13.987145 6.332443 30 C 5.930260 5.457511 6.725328 13.853559 6.227314 31 C 4.922344 4.898135 5.396984 12.627589 5.451833 32 H 2.103874 2.155298 6.445844 9.812584 1.081598 33 H 3.243140 2.150969 6.224594 12.385903 3.154475 34 H 3.284503 5.108198 1.946969 8.201970 4.449126 35 H 5.117649 6.162768 3.328851 10.977825 6.177525 36 H 6.980814 8.988642 3.357180 7.735198 8.278992 37 H 7.033751 9.228501 4.089550 5.644681 8.243371 38 H 8.218884 10.454083 5.853170 3.500817 9.275843 39 H 6.690868 8.797517 4.903050 3.502544 7.588458 40 H 5.179792 7.312044 2.533792 5.655949 6.300742 41 H 4.212189 4.654459 4.972442 10.776162 4.644383 42 H 7.137225 6.302894 8.320873 14.989576 7.155953 43 H 6.724260 6.110339 7.482763 14.763411 6.987431 44 H 3.280369 3.963639 4.101409 11.018591 4.132968 45 H 2.544505 4.197718 2.792573 9.263567 3.769080 46 H 5.693960 7.059939 3.013735 9.680775 6.746759 47 H 6.684309 7.989437 3.477413 10.572676 7.804542 48 H 6.125578 7.019417 4.197522 11.367543 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432295 1.562887 0.000000 14 C 4.838862 2.559421 1.576464 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851903 3.934749 4.694255 18 C 6.742991 4.424015 4.306130 3.689177 4.368767 19 C 10.484744 9.019354 8.975326 8.951176 9.298263 20 C 7.471284 5.407375 5.320669 4.953817 5.502237 21 C 8.470045 6.464489 6.576210 6.173012 6.794658 22 C 9.357338 7.544749 7.643847 7.372972 7.913314 23 C 9.361423 7.728713 7.674177 7.572034 7.966572 24 C 8.467517 6.870802 6.632416 6.621248 6.903252 25 C 7.482294 5.668541 5.374050 5.256400 5.590957 26 C 3.365618 2.533826 1.531949 2.554489 3.017749 27 C 3.818923 3.608957 2.547165 3.641940 3.685485 28 C 4.480818 4.751345 3.823152 4.789606 4.675737 29 C 4.765784 5.112135 4.369402 5.147187 5.115123 30 C 4.404454 4.417854 3.863471 4.443440 4.654600 31 C 3.703302 3.128122 2.571856 3.145047 3.634257 32 H 3.139570 4.479899 5.250707 6.679357 7.697262 33 H 1.080514 2.872355 3.646377 4.916857 5.988627 34 H 4.461232 2.678741 1.935999 2.489947 3.093655 35 H 4.933755 2.749751 2.174881 1.092454 2.157927 36 H 8.175851 5.780531 5.910006 4.970365 5.692735 37 H 8.712086 6.626106 6.873280 6.341961 7.070822 38 H 10.196259 8.410080 8.607773 8.304027 8.889748 39 H 8.714441 7.318570 6.966423 7.093557 7.244824 40 H 6.927820 5.171031 4.650935 4.631393 4.823964 41 H 4.122708 3.853516 2.742808 3.884756 3.841262 42 H 5.596425 6.160071 5.452890 6.197060 6.077047 43 H 5.032078 5.095115 4.710452 5.115954 5.364339 44 H 2.720632 1.090396 2.194260 2.819298 4.240544 45 H 3.305135 1.090127 2.184186 2.748691 4.203168 46 H 6.159069 4.254350 2.808292 2.179025 1.092183 47 H 6.900700 4.732476 3.531444 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629096 5.716260 0.000000 20 C 3.609969 2.541637 1.473702 4.242629 0.000000 21 C 4.741418 3.034896 2.509780 3.726779 1.406837 22 C 5.999719 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561051 4.958290 3.775799 2.458978 2.431509 25 C 4.174459 3.775891 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797482 10.346174 6.807362 27 C 4.901268 7.281332 6.599373 10.586266 7.418889 28 C 6.156004 8.573948 7.952784 11.925504 8.800372 29 C 6.608657 9.035075 8.600982 12.977093 9.599666 30 C 5.901088 8.261492 8.009378 12.792524 9.143753 31 C 4.558055 6.898717 6.654504 11.546138 7.811870 32 H 6.833756 8.037716 7.163483 9.055671 7.276717 33 H 5.770544 7.661915 7.279313 11.390787 8.155595 34 H 2.453130 4.218618 3.203546 7.139535 3.813552 35 H 2.123220 4.280083 4.347611 9.831860 5.720218 36 H 3.504332 1.079794 2.215864 6.624259 2.944897 37 H 4.849783 2.745001 2.735360 4.590779 2.165801 38 H 6.886868 5.076713 4.656667 2.681344 3.413576 39 H 6.200282 5.897115 4.644291 2.681913 3.413807 40 H 3.795715 4.049155 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326946 9.828634 6.960308 42 H 7.671898 10.100556 9.676495 13.995172 10.669408 43 H 6.543601 8.819036 8.708029 13.684115 9.917419 44 H 3.389561 5.160130 5.031443 9.923938 6.157057 45 H 2.580164 3.967387 3.577344 8.172779 4.521732 46 H 2.783167 4.824594 4.217346 8.615545 5.115587 47 H 2.696586 4.494963 4.407098 9.461072 5.595831 48 H 3.447980 5.727034 5.426181 10.280840 6.552451 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388935 0.000000 26 C 8.090454 9.133371 9.084269 7.965579 6.751898 27 C 8.760828 9.671066 9.422713 8.190916 7.102710 28 C 10.145595 11.056972 10.785244 9.531989 8.467274 29 C 10.908836 11.919727 11.774314 10.575567 9.429591 30 C 10.387659 11.498002 11.515272 10.411036 9.176436 31 C 9.030502 10.163713 10.241303 9.188847 7.923204 32 H 8.075681 8.535186 8.256338 7.469488 6.948726 33 H 9.177189 10.150130 10.216458 9.310173 8.244919 34 H 5.152803 6.046053 5.886267 4.757640 3.564168 35 H 6.828783 8.100478 8.429489 7.565900 6.187794 36 H 2.934411 4.259498 5.289288 5.302030 4.303103 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414555 3.879484 39 H 3.879431 3.414811 2.161083 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319545 9.115460 8.735839 7.452207 6.465327 42 H 11.985494 12.985761 12.811838 11.592668 10.468225 43 H 11.115018 12.277627 12.378130 11.319881 10.052539 44 H 7.135490 8.295449 8.603025 7.813942 6.573084 45 H 5.478854 6.576922 6.864710 6.129631 4.936816 46 H 6.473115 7.463358 7.346942 6.188694 4.956813 47 H 6.792063 7.951818 8.114273 7.150503 5.836622 48 H 7.859832 8.966137 8.971227 7.856921 6.572013 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650390 5.646470 6.462591 7.217055 7.220970 33 H 3.238170 3.796192 4.213252 4.187417 3.677156 34 H 3.210597 3.628187 5.015712 5.901982 5.657676 35 H 2.779440 4.058994 5.017237 5.077510 4.123196 36 H 7.339852 8.356620 9.643943 10.074274 9.256043 37 H 8.398896 9.209391 10.580735 11.230899 10.585987 38 H 10.114103 10.697424 12.085627 12.919006 12.451068 39 H 8.181528 8.222520 9.510575 10.646566 10.623607 40 H 5.927078 6.161473 7.504128 8.515861 8.354855 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167739 43 H 3.419238 3.877620 3.384520 2.167715 1.083987 44 H 2.762413 4.019329 4.961959 5.021538 4.081578 45 H 3.476450 4.508291 5.735937 6.163024 5.455962 46 H 3.342876 3.674653 4.752374 5.457235 5.239002 47 H 4.027166 4.748005 5.658405 5.979722 5.423919 48 H 2.687826 3.215622 3.949333 4.256037 3.865000 31 32 33 34 35 31 C 0.000000 32 H 6.485231 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079207 5.042008 0.000000 35 H 2.851560 7.157489 4.804162 3.492203 0.000000 36 H 7.895642 8.843386 8.576244 5.260240 5.223238 37 H 9.206365 8.538562 9.350681 5.686322 6.845741 38 H 11.100841 9.300568 10.990094 7.071541 8.969451 39 H 9.477717 7.508611 9.586431 5.035580 8.100429 40 H 7.160228 6.560835 7.657458 2.768784 5.645497 41 H 3.373545 5.322315 4.361076 3.192405 4.540724 42 H 3.394388 7.995489 4.952060 6.955442 6.083867 43 H 2.138630 8.002579 4.154021 6.577567 4.593631 44 H 2.831187 5.172331 2.674847 3.655506 2.564807 45 H 4.124583 4.622540 3.787927 2.567028 3.039762 46 H 4.264159 7.490492 6.343950 2.676649 3.066879 47 H 4.446598 8.654666 6.894829 3.901711 2.515505 48 H 3.082474 7.938599 5.820296 3.768313 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308471 0.000000 38 H 4.716088 2.456981 0.000000 39 H 6.316508 4.963613 4.310764 0.000000 40 H 4.777696 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878123 10.163548 7.381672 5.478560 42 H 11.135768 12.313195 13.990413 11.622767 9.534538 43 H 9.764442 11.230417 13.199456 11.584967 9.273080 44 H 6.049774 7.155940 9.107308 8.321608 6.122931 45 H 4.871989 5.593624 7.400837 6.689334 4.611643 46 H 5.835009 6.906265 8.486118 6.415119 4.083699 47 H 5.385263 6.974000 8.877079 7.571179 5.187860 48 H 6.721895 8.137674 9.953076 8.122609 5.739339 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506258 6.022233 4.556791 0.000000 45 H 4.587891 7.222049 6.105307 1.770836 0.000000 46 H 3.520496 6.409792 6.070846 4.785602 4.436484 47 H 4.920259 6.891724 6.000629 4.918895 4.847855 48 H 3.580915 5.150609 4.557661 4.433124 4.762075 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 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 3103.0610440451 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= -0.000007 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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 3686. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1341 713. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3686. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 3131 764. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 3 cycles NFock= 3 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000103 0.000002131 0.000001377 2 9 0.000000416 0.000002028 0.000001374 3 9 -0.000001887 -0.000000576 -0.000000760 4 8 -0.000000517 -0.000000407 -0.000000327 5 7 0.000001702 -0.000000498 0.000000085 6 7 0.000001888 -0.000001321 -0.000000461 7 7 0.000002534 -0.000001479 -0.000000402 8 7 -0.000000300 0.000000421 0.000000250 9 7 -0.000000213 -0.000003353 -0.000002208 10 6 0.000002382 -0.000001931 -0.000000652 11 6 0.000002120 -0.000000585 0.000000085 12 6 0.000001228 0.000000367 0.000000483 13 6 -0.000000096 0.000000465 0.000000280 14 6 -0.000000603 0.000001324 0.000000674 15 6 -0.000001850 0.000001462 0.000000521 16 6 -0.000000257 0.000001193 0.000000723 17 6 0.000000332 0.000001357 0.000000905 18 6 -0.000000022 0.000000453 0.000000273 19 6 0.000000107 -0.000002882 -0.000001524 20 6 -0.000000068 -0.000000338 -0.000000252 21 6 0.000000481 -0.000000354 -0.000000218 22 6 0.000000316 -0.000001090 -0.000000564 23 6 -0.000000167 -0.000001889 -0.000001287 24 6 -0.000000624 -0.000001889 -0.000001512 25 6 -0.000000705 -0.000001079 -0.000000835 26 6 -0.000000428 0.000000594 0.000000274 27 6 -0.000001027 -0.000000052 -0.000000249 28 6 -0.000001260 0.000000063 -0.000000268 29 6 -0.000001033 0.000000832 0.000000323 30 6 -0.000000428 0.000001499 0.000000842 31 6 -0.000000127 0.000001373 0.000000837 32 1 0.000002655 -0.000002658 -0.000001086 33 1 0.000002063 -0.000000014 0.000000460 34 1 -0.000000434 -0.000000370 -0.000000370 35 1 -0.000000274 0.000001974 0.000001180 36 1 0.000000520 0.000001610 0.000001113 37 1 0.000000973 0.000000191 0.000000332 38 1 0.000000908 -0.000001190 -0.000000521 39 1 -0.000001067 -0.000002505 -0.000001791 40 1 -0.000001039 -0.000001101 -0.000000898 41 1 -0.000001237 -0.000000679 -0.000000698 42 1 -0.000001246 0.000000909 0.000000296 43 1 -0.000000182 0.000002111 0.000001283 44 1 0.000001524 0.000000984 0.000000946 45 1 0.000001408 0.000000277 0.000000494 46 1 -0.000002235 0.000000862 0.000000046 47 1 -0.000002215 0.000002089 0.000000837 48 1 -0.000002116 0.000001669 0.000000589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003353 RMS 0.000001200 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 0.000000298 RMS 0.000000029 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 25 26 DE= -1.09D-11 DEPred=-1.75D-12 R= 6.23D+00 Trust test= 6.23D+00 RLast= 1.38D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= 1 0 1 -1 1 0 Eigenvalues --- 0.00190 0.00230 0.00281 0.00400 0.00791 Eigenvalues --- 0.00821 0.00976 0.01158 0.01515 0.01631 Eigenvalues --- 0.01750 0.01879 0.01919 0.02010 0.02022 Eigenvalues --- 0.02082 0.02096 0.02107 0.02132 0.02143 Eigenvalues --- 0.02150 0.02163 0.02166 0.02188 0.02195 Eigenvalues --- 0.02216 0.02228 0.02244 0.02317 0.02420 Eigenvalues --- 0.02443 0.02659 0.03131 0.04405 0.04637 Eigenvalues --- 0.05109 0.05162 0.05301 0.05515 0.05549 Eigenvalues --- 0.05699 0.05980 0.06601 0.06922 0.07162 Eigenvalues --- 0.07583 0.08325 0.08388 0.09750 0.12140 Eigenvalues --- 0.14647 0.15112 0.15853 0.15935 0.15988 Eigenvalues --- 0.16001 0.16002 0.16008 0.16021 0.16031 Eigenvalues --- 0.16068 0.16098 0.16346 0.17405 0.17940 Eigenvalues --- 0.19049 0.20235 0.20532 0.21970 0.22068 Eigenvalues --- 0.22526 0.22982 0.23118 0.23503 0.23870 Eigenvalues --- 0.24143 0.24463 0.24681 0.24793 0.24988 Eigenvalues --- 0.25030 0.25147 0.25596 0.25760 0.26898 Eigenvalues --- 0.27348 0.27883 0.28393 0.29488 0.30206 Eigenvalues --- 0.31967 0.33132 0.34111 0.34315 0.34514 Eigenvalues --- 0.34556 0.34773 0.34963 0.35351 0.35361 Eigenvalues --- 0.35386 0.35422 0.35504 0.35525 0.35632 Eigenvalues --- 0.35765 0.35914 0.36068 0.36374 0.37160 Eigenvalues --- 0.38069 0.38816 0.41042 0.41692 0.42611 Eigenvalues --- 0.44041 0.44278 0.44819 0.44898 0.45923 Eigenvalues --- 0.46229 0.46727 0.47101 0.47379 0.48216 Eigenvalues --- 0.48490 0.49040 0.49613 0.50312 0.51460 Eigenvalues --- 0.52269 0.52828 0.54759 0.57639 0.61603 Eigenvalues --- 0.64581 0.69321 1.27681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-3.36368129D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.66026 0.21318 -0.02468 0.15243 -0.00118 Iteration 1 RMS(Cart)= 0.00000389 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97908 0.00000 0.00000 0.00000 0.00000 2.97908 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00000 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.270862D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977428 7.980604 6.708606 2 9 0 -1.991735 10.824048 2.785496 3 9 0 2.387034 9.338995 -0.084564 4 8 0 1.104538 8.427265 4.469104 5 7 0 1.121094 11.246009 5.076519 6 7 0 2.163524 10.971539 5.908791 7 7 0 2.663932 12.727994 4.560020 8 7 0 -0.490391 7.369508 6.505037 9 7 0 3.757208 4.163858 12.008541 10 6 0 3.056608 11.885180 5.557561 11 6 0 1.442345 12.292386 4.284942 12 6 0 -0.095491 10.449497 5.109393 13 6 0 -0.042003 9.199699 4.172505 14 6 0 -1.346497 8.339169 4.379918 15 6 0 -1.371378 7.106575 3.452004 16 6 0 -1.471109 7.889931 5.817107 17 6 0 -2.190496 7.269952 8.071353 18 6 0 -0.870174 7.017192 7.791005 19 6 0 2.974228 4.648830 11.296297 20 6 0 0.118077 6.415067 8.703477 21 6 0 -0.127257 6.323397 10.085721 22 6 0 0.801913 5.743594 10.937969 23 6 0 2.010806 5.244934 10.420607 24 6 0 2.271042 5.337179 9.042793 25 6 0 1.332139 5.916394 8.198927 26 6 0 0.079778 9.647035 2.712393 27 6 0 1.193337 9.283403 1.946527 28 6 0 1.297356 9.707407 0.627813 29 6 0 0.329008 10.491955 0.015090 30 6 0 -0.786476 10.862346 0.765487 31 6 0 -0.887847 10.438345 2.083308 32 1 0 4.021338 11.949796 6.042305 33 1 0 0.767072 12.699589 3.546224 34 1 0 0.930074 7.984164 5.323866 35 1 0 -2.204823 8.972686 4.144572 36 1 0 -2.741100 7.065081 8.977342 37 1 0 -1.044560 6.722020 10.504795 38 1 0 0.602359 5.681292 12.001893 39 1 0 3.202409 4.953170 8.641495 40 1 0 1.531642 5.979046 7.135994 41 1 0 1.970324 8.671824 2.385082 42 1 0 0.446161 10.802248 -1.016670 43 1 0 -1.575945 11.473157 0.342783 44 1 0 -0.934874 11.090385 4.837985 45 1 0 -0.224883 10.125653 6.142234 46 1 0 -0.491996 6.482334 3.624842 47 1 0 -2.266412 6.508670 3.641977 48 1 0 -1.381838 7.412606 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944447 0.000000 3 F 8.761839 5.442080 0.000000 4 O 4.677320 4.262160 4.817877 0.000000 5 N 5.488576 3.888000 5.645891 2.883495 0.000000 6 N 6.001231 5.200279 6.215744 3.109257 1.361863 7 N 7.679784 5.333778 5.756228 4.575614 2.200773 8 N 2.569092 5.293663 7.455287 2.794222 4.434502 9 N 9.381481 12.746491 13.225075 9.058499 10.254701 10 C 7.278751 5.856289 6.226152 4.117340 2.094315 11 C 6.633250 4.024582 5.357942 3.884223 1.350815 12 C 4.118067 3.022669 5.862878 2.437101 1.454507 13 C 4.066291 2.892016 4.903291 1.413924 2.521392 14 C 2.865535 3.022108 5.905125 2.454239 3.876078 15 C 3.734806 3.827359 5.622870 2.984774 5.097684 16 C 1.752709 4.250972 7.198248 2.956315 4.304794 17 C 1.726664 6.372707 9.578815 5.017252 5.978686 18 C 2.557396 6.387894 8.833163 4.113736 5.405227 19 C 8.220087 11.628751 12.323410 8.023894 9.254324 20 C 4.001571 7.675476 9.535575 4.790821 6.123633 21 C 4.719610 8.776413 10.901843 6.122905 7.133204 22 C 6.097142 10.003914 11.701955 7.009985 8.045809 23 C 6.793035 10.268485 11.281024 6.809475 8.084786 24 C 6.323177 9.350443 9.966777 5.641631 7.208883 25 C 5.005435 8.027356 9.024590 4.501984 6.180515 26 C 5.300303 2.383667 3.638858 2.371498 3.038116 27 C 6.462968 3.636225 2.356552 2.665380 3.695117 28 C 7.630967 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178230 30 C 6.958834 2.352562 3.621374 4.818956 4.729802 31 C 5.639169 1.363966 4.078368 3.702171 3.694250 32 H 8.073485 6.930452 6.857534 4.836414 3.136793 33 H 6.803732 3.421605 5.205813 4.383873 2.140100 34 H 4.145611 4.800545 5.762761 0.978465 3.276783 35 H 2.855768 2.306521 6.253393 3.369670 4.135003 36 H 2.457885 7.282193 10.657701 6.080189 6.900226 37 H 4.441966 8.792688 11.434987 6.629936 7.390719 38 H 6.791215 10.868267 12.753286 8.033397 8.899212 39 H 7.147852 9.784634 9.800225 5.820588 7.526005 40 H 4.951829 7.403720 8.009832 3.645339 5.670175 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146496 43 H 7.394984 2.561458 4.521335 5.786966 5.452878 44 H 4.164371 2.323920 6.191441 3.374535 2.075602 45 H 3.535324 3.857099 6.798085 2.729697 2.050024 46 H 4.234594 4.669497 5.496273 2.654140 5.234695 47 H 3.475103 4.408116 6.599424 3.965912 5.997957 48 H 4.626286 3.486522 4.909765 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513690 6.515076 0.000000 9 N 9.278540 11.402638 7.655510 0.000000 10 C 1.325030 1.363678 5.819812 10.085871 0.000000 11 C 2.213961 1.325782 5.735767 11.449260 2.095524 12 C 2.452491 3.620466 3.404424 10.097068 3.492530 13 C 3.319405 4.463308 2.998559 10.059680 4.327999 14 C 4.646188 5.947921 2.487829 10.083497 5.774805 15 C 5.785263 7.007980 3.188461 10.400783 6.846568 16 C 4.766054 6.487349 1.306100 8.919237 6.043973 17 C 6.110311 8.104638 2.313787 7.779746 7.426411 18 C 5.327562 7.452680 1.386390 6.880536 6.641175 19 C 8.346203 10.523621 6.508597 1.164280 9.236051 20 C 5.723247 7.968856 2.472717 5.406909 6.960883 21 C 6.655797 8.907467 3.748001 4.842511 7.846952 22 C 7.380923 9.639875 4.895358 3.517877 8.470627 23 C 7.292037 9.527289 5.108961 2.596185 8.296734 24 C 6.448220 8.652963 4.265686 3.518669 7.459241 25 C 5.611632 7.836658 2.881391 4.844120 6.751075 26 C 4.038969 4.425369 4.460535 11.402065 4.686768 27 C 4.414816 4.567078 5.222829 11.577016 4.824996 28 C 5.498819 5.143319 6.572943 12.895843 5.669222 29 C 6.191217 5.577467 7.248483 13.987145 6.332445 30 C 5.930262 5.457513 6.725327 13.853558 6.227316 31 C 4.922345 4.898136 5.396983 12.627588 5.451834 32 H 2.103874 2.155298 6.445840 9.812572 1.081598 33 H 3.243140 2.150969 6.224593 12.385896 3.154475 34 H 3.284501 5.108195 1.946969 8.201970 4.449123 35 H 5.117649 6.162769 3.328851 10.977825 6.177525 36 H 6.980813 8.988642 3.357180 7.735197 8.278990 37 H 7.033738 9.228488 4.089548 5.644681 8.243357 38 H 8.218871 10.454069 5.853169 3.500818 9.275828 39 H 6.690868 8.797516 4.903051 3.502544 7.588456 40 H 5.179796 7.312046 2.533793 5.655949 6.300745 41 H 4.212190 4.654457 4.972442 10.776162 4.644384 42 H 7.137227 6.302895 8.320873 14.989576 7.155955 43 H 6.724262 6.110341 7.482763 14.763410 6.987433 44 H 3.280369 3.963640 4.101409 11.018588 4.132968 45 H 2.544505 4.197718 2.792572 9.263564 3.769080 46 H 5.693959 7.059938 3.013736 9.680778 6.746758 47 H 6.684308 7.989437 3.477415 10.572679 7.804542 48 H 6.125578 7.019418 4.197523 11.367546 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432294 1.562887 0.000000 14 C 4.838862 2.559421 1.576464 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851903 3.934749 4.694255 18 C 6.742990 4.424014 4.306130 3.689177 4.368767 19 C 10.484737 9.019351 8.975325 8.951176 9.298265 20 C 7.471280 5.407373 5.320668 4.953817 5.502238 21 C 8.470037 6.464484 6.576207 6.173011 6.794660 22 C 9.357329 7.544744 7.643844 7.372971 7.913316 23 C 9.361417 7.728710 7.674176 7.572034 7.966574 24 C 8.467515 6.870802 6.632416 6.621249 6.903253 25 C 7.482293 5.668542 5.374052 5.256401 5.590958 26 C 3.365618 2.533826 1.531949 2.554489 3.017749 27 C 3.818922 3.608957 2.547165 3.641939 3.685485 28 C 4.480818 4.751345 3.823152 4.789606 4.675737 29 C 4.765785 5.112135 4.369402 5.147187 5.115123 30 C 4.404455 4.417853 3.863471 4.443440 4.654600 31 C 3.703303 3.128122 2.571856 3.145047 3.634257 32 H 3.139570 4.479899 5.250707 6.679357 7.697261 33 H 1.080514 2.872355 3.646376 4.916857 5.988627 34 H 4.461230 2.678741 1.935999 2.489948 3.093656 35 H 4.933756 2.749752 2.174881 1.092454 2.157927 36 H 8.175852 5.780532 5.910007 4.970365 5.692734 37 H 8.712075 6.626099 6.873275 6.341960 7.070824 38 H 10.196248 8.410073 8.607770 8.304026 8.889750 39 H 8.714441 7.318572 6.966426 7.093558 7.244825 40 H 6.927824 5.171035 4.650939 4.631395 4.823964 41 H 4.122706 3.853516 2.742808 3.884756 3.841262 42 H 5.596426 6.160071 5.452890 6.197060 6.077047 43 H 5.032080 5.095115 4.710452 5.115954 5.364340 44 H 2.720632 1.090396 2.194260 2.819299 4.240545 45 H 3.305135 1.090127 2.184186 2.748690 4.203167 46 H 6.159068 4.254350 2.808292 2.179025 1.092183 47 H 6.900700 4.732476 3.531444 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629096 5.716260 0.000000 20 C 3.609968 2.541637 1.473702 4.242630 0.000000 21 C 4.741417 3.034897 2.509780 3.726779 1.406837 22 C 5.999718 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561052 4.958289 3.775798 2.458978 2.431509 25 C 4.174460 3.775890 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797481 10.346173 6.807362 27 C 4.901267 7.281332 6.599372 10.586266 7.418888 28 C 6.156004 8.573948 7.952784 11.925504 8.800372 29 C 6.608657 9.035075 8.600981 12.977092 9.599666 30 C 5.901088 8.261492 8.009378 12.792523 9.143752 31 C 4.558055 6.898717 6.654504 11.546137 7.811869 32 H 6.833754 8.037714 7.163478 9.055659 7.276710 33 H 5.770544 7.661916 7.279312 11.390781 8.155592 34 H 2.453130 4.218618 3.203546 7.139534 3.813552 35 H 2.123220 4.280083 4.347611 9.831859 5.720218 36 H 3.504332 1.079794 2.215864 6.624259 2.944897 37 H 4.849782 2.745002 2.735359 4.590779 2.165801 38 H 6.886867 5.076714 4.656667 2.681344 3.413576 39 H 6.200282 5.897114 4.644291 2.681914 3.413807 40 H 3.795716 4.049153 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326946 9.828634 6.960308 42 H 7.671898 10.100556 9.676494 13.995172 10.669408 43 H 6.543601 8.819036 8.708029 13.684114 9.917419 44 H 3.389562 5.160132 5.031443 9.923936 6.157056 45 H 2.580163 3.967387 3.577343 8.172776 4.521730 46 H 2.783167 4.824594 4.217346 8.615548 5.115589 47 H 2.696586 4.494962 4.407099 9.461075 5.595832 48 H 3.447980 5.727033 5.426181 10.280843 6.552452 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388935 0.000000 26 C 8.090451 9.133369 9.084268 7.965580 6.751899 27 C 8.760826 9.671064 9.422713 8.190917 7.102712 28 C 10.145593 11.056970 10.785244 9.531991 8.467276 29 C 10.908834 11.919725 11.774314 10.575568 9.429593 30 C 10.387656 11.498000 11.515271 10.411037 9.176438 31 C 9.030499 10.163710 10.241302 9.188848 7.923205 32 H 8.075668 8.535172 8.256327 7.469483 6.948723 33 H 9.177182 10.150122 10.216452 9.310171 8.244919 34 H 5.152801 6.046051 5.886267 4.757641 3.564170 35 H 6.828782 8.100477 8.429488 7.565900 6.187795 36 H 2.934412 4.259499 5.289288 5.302029 4.303102 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414556 3.879484 39 H 3.879431 3.414811 2.161084 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319543 9.115459 8.735839 7.452208 6.465328 42 H 11.985492 12.985759 12.811837 11.592669 10.468226 43 H 11.115015 12.277625 12.378129 11.319882 10.052540 44 H 7.135485 8.295445 8.603023 7.813942 6.573086 45 H 5.478848 6.576916 6.864707 6.129631 4.936817 46 H 6.473118 7.463361 7.346945 6.188696 4.956814 47 H 6.792066 7.951821 8.114275 7.150504 5.836622 48 H 7.859833 8.966139 8.971229 7.856923 6.572014 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650391 5.646471 6.462593 7.217058 7.220972 33 H 3.238169 3.796190 4.213250 4.187416 3.677156 34 H 3.210597 3.628188 5.015713 5.901982 5.657676 35 H 2.779440 4.058994 5.017237 5.077510 4.123196 36 H 7.339852 8.356620 9.643944 10.074274 9.256044 37 H 8.398891 9.209387 10.580731 11.230895 10.585983 38 H 10.114100 10.697422 12.085624 12.919003 12.451064 39 H 8.181530 8.222523 9.510578 10.646569 10.623609 40 H 5.927082 6.161476 7.504131 8.515865 8.354858 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167739 43 H 3.419238 3.877620 3.384520 2.167715 1.083987 44 H 2.762412 4.019328 4.961958 5.021537 4.081577 45 H 3.476450 4.508291 5.735937 6.163024 5.455961 46 H 3.342876 3.674653 4.752374 5.457236 5.239002 47 H 4.027166 4.748005 5.658405 5.979722 5.423919 48 H 2.687827 3.215622 3.949333 4.256038 3.865001 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079204 5.042005 0.000000 35 H 2.851560 7.157489 4.804164 3.492204 0.000000 36 H 7.895642 8.843384 8.576246 5.260240 5.223238 37 H 9.206361 8.538547 9.350672 5.686318 6.845739 38 H 11.100838 9.300551 10.990085 7.071539 8.969450 39 H 9.477719 7.508609 9.586431 5.035582 8.100430 40 H 7.160232 6.560838 7.657461 2.768789 5.645499 41 H 3.373545 5.322316 4.361073 3.192405 4.540724 42 H 3.394388 7.995492 4.952059 6.955442 6.083867 43 H 2.138630 8.002582 4.154023 6.577567 4.593631 44 H 2.831186 5.172331 2.674847 3.655506 2.564808 45 H 4.124582 4.622540 3.787927 2.567027 3.039761 46 H 4.264159 7.490491 6.343950 2.676650 3.066879 47 H 4.446598 8.654665 6.894830 3.901712 2.515505 48 H 3.082474 7.938599 5.820296 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308474 0.000000 38 H 4.716089 2.456982 0.000000 39 H 6.316507 4.963613 4.310764 0.000000 40 H 4.777694 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878119 10.163546 7.381675 5.478564 42 H 11.135768 12.313191 13.990410 11.622770 9.534542 43 H 9.764442 11.230412 13.199453 11.584969 9.273083 44 H 6.049776 7.155933 9.107302 8.321611 6.122935 45 H 4.871990 5.593615 7.400829 6.689336 4.611647 46 H 5.835008 6.906267 8.486122 6.415121 4.083699 47 H 5.385262 6.974003 8.877083 7.571180 5.187859 48 H 6.721894 8.137675 9.953078 8.122611 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506257 6.022232 4.556790 0.000000 45 H 4.587891 7.222049 6.105306 1.770836 0.000000 46 H 3.520496 6.409792 6.070846 4.785603 4.436484 47 H 4.920259 6.891724 6.000629 4.918896 4.847855 48 H 3.580915 5.150609 4.557662 4.433124 4.762075 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 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 3103.0611276138 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.chk" B after Tr= 0.000007 0.000000 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3014 941. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3157 1516. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 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 0.000000151 0.000002120 0.000001383 2 9 0.000000409 0.000002036 0.000001384 3 9 -0.000001888 -0.000000575 -0.000000754 4 8 -0.000000502 -0.000000390 -0.000000342 5 7 0.000001723 -0.000000479 0.000000055 6 7 0.000001822 -0.000001345 -0.000000474 7 7 0.000002537 -0.000001478 -0.000000386 8 7 -0.000000343 0.000000414 0.000000166 9 7 -0.000000168 -0.000003385 -0.000002167 10 6 0.000002449 -0.000001879 -0.000000675 11 6 0.000002081 -0.000000653 0.000000132 12 6 0.000001237 0.000000389 0.000000485 13 6 -0.000000100 0.000000462 0.000000291 14 6 -0.000000605 0.000001332 0.000000692 15 6 -0.000001860 0.000001476 0.000000528 16 6 -0.000000250 0.000001187 0.000000730 17 6 0.000000253 0.000001368 0.000000922 18 6 -0.000000033 0.000000503 0.000000252 19 6 -0.000000179 -0.000002703 -0.000001783 20 6 -0.000000035 -0.000000347 -0.000000225 21 6 0.000000501 -0.000000394 -0.000000111 22 6 0.000000502 -0.000001179 -0.000000637 23 6 -0.000000104 -0.000001931 -0.000001225 24 6 -0.000000648 -0.000001902 -0.000001292 25 6 -0.000000606 -0.000001113 -0.000000834 26 6 -0.000000418 0.000000581 0.000000307 27 6 -0.000000986 -0.000000061 -0.000000291 28 6 -0.000001302 0.000000083 -0.000000274 29 6 -0.000001009 0.000000819 0.000000335 30 6 -0.000000401 0.000001493 0.000000810 31 6 -0.000000161 0.000001382 0.000000807 32 1 0.000002652 -0.000002658 -0.000001087 33 1 0.000002072 -0.000000012 0.000000459 34 1 -0.000000433 -0.000000391 -0.000000349 35 1 -0.000000271 0.000001976 0.000001178 36 1 0.000000520 0.000001607 0.000001124 37 1 0.000000952 0.000000192 0.000000329 38 1 0.000000888 -0.000001185 -0.000000559 39 1 -0.000001099 -0.000002481 -0.000001801 40 1 -0.000001041 -0.000001089 -0.000000914 41 1 -0.000001242 -0.000000674 -0.000000690 42 1 -0.000001253 0.000000907 0.000000309 43 1 -0.000000187 0.000002110 0.000001289 44 1 0.000001516 0.000000972 0.000000948 45 1 0.000001408 0.000000281 0.000000489 46 1 -0.000002228 0.000000857 0.000000050 47 1 -0.000002207 0.000002091 0.000000835 48 1 -0.000002116 0.000001668 0.000000581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003385 RMS 0.000001199 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 0.000000064 RMS 0.000000012 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 27 Trust test= 0.00D+00 RLast= 1.42D-05 DXMaxT set to 5.30D-02 ITU= 0 0 -1 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 1 0 1 -1 1 0 Eigenvalues --- 0.00114 0.00229 0.00230 0.00427 0.00464 Eigenvalues --- 0.00813 0.00899 0.01166 0.01421 0.01578 Eigenvalues --- 0.01743 0.01838 0.01944 0.02004 0.02021 Eigenvalues --- 0.02082 0.02093 0.02111 0.02132 0.02141 Eigenvalues --- 0.02146 0.02162 0.02167 0.02188 0.02195 Eigenvalues --- 0.02215 0.02225 0.02231 0.02246 0.02347 Eigenvalues --- 0.02419 0.02454 0.03109 0.04363 0.04633 Eigenvalues --- 0.04833 0.05140 0.05330 0.05505 0.05543 Eigenvalues --- 0.05715 0.05921 0.06601 0.06944 0.07197 Eigenvalues --- 0.07563 0.08277 0.08372 0.09742 0.12304 Eigenvalues --- 0.14692 0.15286 0.15823 0.15922 0.15958 Eigenvalues --- 0.15993 0.16001 0.16003 0.16011 0.16030 Eigenvalues --- 0.16036 0.16063 0.16345 0.17302 0.18027 Eigenvalues --- 0.19036 0.19908 0.20017 0.22005 0.22095 Eigenvalues --- 0.22562 0.22950 0.23107 0.23488 0.23874 Eigenvalues --- 0.24121 0.24438 0.24760 0.24872 0.24994 Eigenvalues --- 0.25078 0.25199 0.25591 0.25719 0.26826 Eigenvalues --- 0.26967 0.27836 0.28329 0.29472 0.29906 Eigenvalues --- 0.31987 0.33209 0.34119 0.34242 0.34480 Eigenvalues --- 0.34551 0.34740 0.34967 0.35254 0.35357 Eigenvalues --- 0.35386 0.35416 0.35477 0.35516 0.35545 Eigenvalues --- 0.35768 0.35907 0.36079 0.36293 0.37251 Eigenvalues --- 0.37999 0.38852 0.40772 0.41694 0.41930 Eigenvalues --- 0.42807 0.44167 0.44592 0.44867 0.45532 Eigenvalues --- 0.45976 0.46276 0.46765 0.47018 0.47427 Eigenvalues --- 0.48495 0.48650 0.49096 0.49715 0.50444 Eigenvalues --- 0.51672 0.52339 0.54100 0.56974 0.57704 Eigenvalues --- 0.63627 0.65676 1.25676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-6.56378285D-14. DidBck=T Rises=F RFO-DIIS coefs: 0.46350 0.35488 0.10786 0.00098 0.07279 Iteration 1 RMS(Cart)= 0.00000122 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 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3.13884 0.00000 0.00000 0.00000 0.00000 3.13884 D90 0.00034 0.00000 0.00000 0.00000 0.00000 0.00034 D91 0.00603 0.00000 0.00000 0.00000 0.00000 0.00603 D92 -3.13248 0.00000 0.00000 0.00000 0.00000 -3.13248 D93 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D94 0.00333 0.00000 0.00000 0.00000 0.00000 0.00333 D95 -0.00326 0.00000 0.00000 0.00000 0.00000 -0.00326 D96 -3.14135 0.00000 0.00000 0.00000 0.00000 -3.14135 D97 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D98 -3.13294 0.00000 0.00000 0.00000 0.00000 -3.13294 D99 3.13808 0.00000 0.00000 0.00000 0.00000 3.13808 D100 0.00515 0.00000 0.00000 0.00000 0.00000 0.00515 D101 -3.13014 0.00000 0.00000 0.00000 0.00000 -3.13014 D102 0.01196 0.00000 0.00000 0.00000 0.00000 0.01196 D103 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D104 -3.14105 0.00000 0.00000 0.00000 0.00000 -3.14105 D105 -0.00869 0.00000 0.00000 0.00000 0.00000 -0.00869 D106 3.13075 0.00000 0.00000 0.00000 0.00000 3.13075 D107 -3.13862 0.00000 0.00000 0.00000 0.00000 -3.13862 D108 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D109 3.14088 0.00000 0.00000 0.00000 0.00000 3.14088 D110 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D111 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D112 3.14022 0.00000 0.00000 0.00000 0.00000 3.14022 D113 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D114 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D115 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D116 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D117 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D118 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D119 -3.14143 0.00000 0.00000 0.00000 0.00000 -3.14143 D120 0.00074 0.00000 0.00000 0.00000 0.00000 0.00074 D121 3.13862 0.00000 0.00000 0.00000 0.00000 3.13862 D122 -0.00087 0.00000 0.00000 0.00000 0.00000 -0.00087 D123 -0.00353 0.00000 0.00000 0.00000 0.00000 -0.00353 D124 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.988745D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7527 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7267 -DE/DX = 0.0 ! ! R3 R(2,31) 1.364 -DE/DX = 0.0 ! ! R4 R(3,28) 1.353 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4139 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9785 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3619 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3508 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4545 -DE/DX = 0.0 ! ! R10 R(6,10) 1.325 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3258 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3061 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3864 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1643 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0816 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5629 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0904 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0901 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5765 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5319 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5109 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0925 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0922 -DE/DX = 0.0 ! ! R27 R(15,47) 1.093 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4737 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4319 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4068 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4061 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0844 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4063 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4052 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3889 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3996 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3994 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3891 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3888 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3881 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3389 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.6222 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4024 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.0681 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.521 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.413 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3586 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.5891 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2125 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5725 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.2135 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.6134 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9516 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4319 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.3121 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.4445 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.4616 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.313 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5398 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6062 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.808 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1936 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.1573 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2276 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.9112 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5223 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.732 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8361 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7733 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4616 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7244 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2123 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3906 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2219 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.7076 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6123 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6476 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.1952 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.455 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6375 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.8865 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.6604 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5236 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.803 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9522 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6336 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4099 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.1999 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.114 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.686 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9205 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2156 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8567 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8529 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2237 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9215 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0663 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1562 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7773 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8616 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9113 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2268 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8999 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3781 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7201 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.593 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.5901 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8135 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9842 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7722 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2435 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.4918 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8879 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6203 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0604 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.4247 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5149 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2205 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4943 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2852 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2156 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4833 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.301 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9826 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0234 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0562 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.4486 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3442 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.4538 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 72.9336 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -47.4263 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -167.7233 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0095 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 179.0476 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.0474 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.4415 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.9793 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.6266 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.1613 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 149.0054 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 32.3089 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 90.6625 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -32.1708 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -148.8673 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0313 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5905 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0587 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6098 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.0614 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4294 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4419 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8111 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7244 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.9788 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.952 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.8959 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -63.6899 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.7462 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.3099 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 58.1043 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -64.7565 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 56.1874 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 177.6016 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.8257 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.5497 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) 179.7898 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.4656 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.1589 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.0811 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.4226 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.7981 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.9619 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.4927 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.7998 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.784 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.523 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.5801 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.1129 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.9191 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.9053 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4251 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.2398 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.7463 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.4159 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.7402 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.2736 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.396 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1537 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.6228 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.1584 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.065 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1807 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5959 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6667 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.9072 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.0046 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2359 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.4191 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -14.6916 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.3794 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.5098 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.3733 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.6172 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5175 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.4921 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.5444 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.0393 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3476 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.8527 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3374 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8328 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6854 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.81 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8424 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0193 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.3454 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4777 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9906 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1909 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.1865 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9862 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0005 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.504 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.7986 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2951 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.344 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6854 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) 0.0017 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) -179.9688 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.4981 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.379 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8297 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0474 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.959 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0492 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) -0.0706 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) 179.9211 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.961 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0309 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0473 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9607 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) 0.0015 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9658 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9904 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0423 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8295 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0496 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.2025 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9184 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977428 7.980604 6.708606 2 9 0 -1.991735 10.824048 2.785496 3 9 0 2.387034 9.338995 -0.084564 4 8 0 1.104538 8.427265 4.469104 5 7 0 1.121094 11.246009 5.076519 6 7 0 2.163524 10.971539 5.908791 7 7 0 2.663932 12.727994 4.560020 8 7 0 -0.490391 7.369508 6.505037 9 7 0 3.757208 4.163858 12.008541 10 6 0 3.056608 11.885180 5.557561 11 6 0 1.442345 12.292386 4.284942 12 6 0 -0.095491 10.449497 5.109393 13 6 0 -0.042003 9.199699 4.172505 14 6 0 -1.346497 8.339169 4.379918 15 6 0 -1.371378 7.106575 3.452004 16 6 0 -1.471109 7.889931 5.817107 17 6 0 -2.190496 7.269952 8.071353 18 6 0 -0.870174 7.017192 7.791005 19 6 0 2.974228 4.648830 11.296297 20 6 0 0.118077 6.415067 8.703477 21 6 0 -0.127257 6.323397 10.085721 22 6 0 0.801913 5.743594 10.937969 23 6 0 2.010806 5.244934 10.420607 24 6 0 2.271042 5.337179 9.042793 25 6 0 1.332139 5.916394 8.198927 26 6 0 0.079778 9.647035 2.712393 27 6 0 1.193337 9.283403 1.946527 28 6 0 1.297356 9.707407 0.627813 29 6 0 0.329008 10.491955 0.015090 30 6 0 -0.786476 10.862346 0.765487 31 6 0 -0.887847 10.438345 2.083308 32 1 0 4.021338 11.949796 6.042305 33 1 0 0.767072 12.699589 3.546224 34 1 0 0.930074 7.984164 5.323866 35 1 0 -2.204823 8.972686 4.144572 36 1 0 -2.741100 7.065081 8.977342 37 1 0 -1.044560 6.722020 10.504795 38 1 0 0.602359 5.681292 12.001893 39 1 0 3.202409 4.953170 8.641495 40 1 0 1.531642 5.979046 7.135994 41 1 0 1.970324 8.671824 2.385082 42 1 0 0.446161 10.802248 -1.016670 43 1 0 -1.575945 11.473157 0.342783 44 1 0 -0.934874 11.090385 4.837985 45 1 0 -0.224883 10.125653 6.142234 46 1 0 -0.491996 6.482334 3.624842 47 1 0 -2.266412 6.508670 3.641977 48 1 0 -1.381838 7.412606 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944447 0.000000 3 F 8.761839 5.442080 0.000000 4 O 4.677320 4.262160 4.817877 0.000000 5 N 5.488576 3.888000 5.645891 2.883495 0.000000 6 N 6.001231 5.200279 6.215744 3.109257 1.361863 7 N 7.679784 5.333778 5.756228 4.575614 2.200773 8 N 2.569092 5.293663 7.455287 2.794222 4.434502 9 N 9.381481 12.746491 13.225075 9.058499 10.254701 10 C 7.278751 5.856289 6.226152 4.117340 2.094315 11 C 6.633250 4.024582 5.357942 3.884223 1.350815 12 C 4.118067 3.022669 5.862878 2.437101 1.454507 13 C 4.066291 2.892016 4.903291 1.413924 2.521392 14 C 2.865535 3.022108 5.905125 2.454239 3.876078 15 C 3.734806 3.827359 5.622870 2.984774 5.097684 16 C 1.752709 4.250972 7.198248 2.956315 4.304794 17 C 1.726664 6.372707 9.578815 5.017252 5.978686 18 C 2.557396 6.387894 8.833163 4.113736 5.405227 19 C 8.220087 11.628751 12.323410 8.023894 9.254324 20 C 4.001571 7.675476 9.535575 4.790821 6.123633 21 C 4.719610 8.776413 10.901843 6.122905 7.133204 22 C 6.097142 10.003914 11.701955 7.009985 8.045809 23 C 6.793035 10.268485 11.281024 6.809475 8.084786 24 C 6.323177 9.350443 9.966777 5.641631 7.208883 25 C 5.005435 8.027356 9.024590 4.501984 6.180515 26 C 5.300303 2.383667 3.638858 2.371498 3.038116 27 C 6.462968 3.636225 2.356552 2.665380 3.695117 28 C 7.630967 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178230 30 C 6.958834 2.352562 3.621374 4.818956 4.729802 31 C 5.639169 1.363966 4.078368 3.702171 3.694250 32 H 8.073485 6.930452 6.857534 4.836414 3.136793 33 H 6.803732 3.421605 5.205813 4.383873 2.140100 34 H 4.145611 4.800545 5.762761 0.978465 3.276783 35 H 2.855768 2.306521 6.253393 3.369670 4.135003 36 H 2.457885 7.282193 10.657701 6.080189 6.900226 37 H 4.441966 8.792688 11.434987 6.629936 7.390719 38 H 6.791215 10.868267 12.753286 8.033397 8.899212 39 H 7.147852 9.784634 9.800225 5.820588 7.526005 40 H 4.951829 7.403720 8.009832 3.645339 5.670175 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146496 43 H 7.394984 2.561458 4.521335 5.786966 5.452878 44 H 4.164371 2.323920 6.191441 3.374535 2.075602 45 H 3.535324 3.857099 6.798085 2.729697 2.050024 46 H 4.234594 4.669497 5.496273 2.654140 5.234695 47 H 3.475103 4.408116 6.599424 3.965912 5.997957 48 H 4.626286 3.486522 4.909765 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513690 6.515076 0.000000 9 N 9.278540 11.402638 7.655510 0.000000 10 C 1.325030 1.363678 5.819812 10.085871 0.000000 11 C 2.213961 1.325782 5.735767 11.449260 2.095524 12 C 2.452491 3.620466 3.404424 10.097068 3.492530 13 C 3.319405 4.463308 2.998559 10.059680 4.327999 14 C 4.646188 5.947921 2.487829 10.083497 5.774805 15 C 5.785263 7.007980 3.188461 10.400783 6.846568 16 C 4.766054 6.487349 1.306100 8.919237 6.043973 17 C 6.110311 8.104638 2.313787 7.779746 7.426411 18 C 5.327562 7.452680 1.386390 6.880536 6.641175 19 C 8.346203 10.523621 6.508597 1.164280 9.236051 20 C 5.723247 7.968856 2.472717 5.406909 6.960883 21 C 6.655797 8.907467 3.748001 4.842511 7.846952 22 C 7.380923 9.639875 4.895358 3.517877 8.470627 23 C 7.292037 9.527289 5.108961 2.596185 8.296734 24 C 6.448220 8.652963 4.265686 3.518669 7.459241 25 C 5.611632 7.836658 2.881391 4.844120 6.751075 26 C 4.038969 4.425369 4.460535 11.402065 4.686768 27 C 4.414816 4.567078 5.222829 11.577016 4.824996 28 C 5.498819 5.143319 6.572943 12.895843 5.669222 29 C 6.191217 5.577467 7.248483 13.987145 6.332445 30 C 5.930262 5.457513 6.725327 13.853558 6.227316 31 C 4.922345 4.898136 5.396983 12.627588 5.451834 32 H 2.103874 2.155298 6.445840 9.812572 1.081598 33 H 3.243140 2.150969 6.224593 12.385896 3.154475 34 H 3.284501 5.108195 1.946969 8.201970 4.449123 35 H 5.117649 6.162769 3.328851 10.977825 6.177525 36 H 6.980813 8.988642 3.357180 7.735197 8.278990 37 H 7.033738 9.228488 4.089548 5.644681 8.243357 38 H 8.218871 10.454069 5.853169 3.500818 9.275828 39 H 6.690868 8.797516 4.903051 3.502544 7.588456 40 H 5.179796 7.312046 2.533793 5.655949 6.300745 41 H 4.212190 4.654457 4.972442 10.776162 4.644384 42 H 7.137227 6.302895 8.320873 14.989576 7.155955 43 H 6.724262 6.110341 7.482763 14.763410 6.987433 44 H 3.280369 3.963640 4.101409 11.018588 4.132968 45 H 2.544505 4.197718 2.792572 9.263564 3.769080 46 H 5.693959 7.059938 3.013736 9.680778 6.746758 47 H 6.684308 7.989437 3.477415 10.572679 7.804542 48 H 6.125578 7.019418 4.197523 11.367546 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432294 1.562887 0.000000 14 C 4.838862 2.559421 1.576464 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851903 3.934749 4.694255 18 C 6.742990 4.424014 4.306130 3.689177 4.368767 19 C 10.484737 9.019351 8.975325 8.951176 9.298265 20 C 7.471280 5.407373 5.320668 4.953817 5.502238 21 C 8.470037 6.464484 6.576207 6.173011 6.794660 22 C 9.357329 7.544744 7.643844 7.372971 7.913316 23 C 9.361417 7.728710 7.674176 7.572034 7.966574 24 C 8.467515 6.870802 6.632416 6.621249 6.903253 25 C 7.482293 5.668542 5.374052 5.256401 5.590958 26 C 3.365618 2.533826 1.531949 2.554489 3.017749 27 C 3.818922 3.608957 2.547165 3.641939 3.685485 28 C 4.480818 4.751345 3.823152 4.789606 4.675737 29 C 4.765785 5.112135 4.369402 5.147187 5.115123 30 C 4.404455 4.417853 3.863471 4.443440 4.654600 31 C 3.703303 3.128122 2.571856 3.145047 3.634257 32 H 3.139570 4.479899 5.250707 6.679357 7.697261 33 H 1.080514 2.872355 3.646376 4.916857 5.988627 34 H 4.461230 2.678741 1.935999 2.489948 3.093656 35 H 4.933756 2.749752 2.174881 1.092454 2.157927 36 H 8.175852 5.780532 5.910007 4.970365 5.692734 37 H 8.712075 6.626099 6.873275 6.341960 7.070824 38 H 10.196248 8.410073 8.607770 8.304026 8.889750 39 H 8.714441 7.318572 6.966426 7.093558 7.244825 40 H 6.927824 5.171035 4.650939 4.631395 4.823964 41 H 4.122706 3.853516 2.742808 3.884756 3.841262 42 H 5.596426 6.160071 5.452890 6.197060 6.077047 43 H 5.032080 5.095115 4.710452 5.115954 5.364340 44 H 2.720632 1.090396 2.194260 2.819299 4.240545 45 H 3.305135 1.090127 2.184186 2.748690 4.203167 46 H 6.159068 4.254350 2.808292 2.179025 1.092183 47 H 6.900700 4.732476 3.531444 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629096 5.716260 0.000000 20 C 3.609968 2.541637 1.473702 4.242630 0.000000 21 C 4.741417 3.034897 2.509780 3.726779 1.406837 22 C 5.999718 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561052 4.958289 3.775798 2.458978 2.431509 25 C 4.174460 3.775890 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797481 10.346173 6.807362 27 C 4.901267 7.281332 6.599372 10.586266 7.418888 28 C 6.156004 8.573948 7.952784 11.925504 8.800372 29 C 6.608657 9.035075 8.600981 12.977092 9.599666 30 C 5.901088 8.261492 8.009378 12.792523 9.143752 31 C 4.558055 6.898717 6.654504 11.546137 7.811869 32 H 6.833754 8.037714 7.163478 9.055659 7.276710 33 H 5.770544 7.661916 7.279312 11.390781 8.155592 34 H 2.453130 4.218618 3.203546 7.139534 3.813552 35 H 2.123220 4.280083 4.347611 9.831859 5.720218 36 H 3.504332 1.079794 2.215864 6.624259 2.944897 37 H 4.849782 2.745002 2.735359 4.590779 2.165801 38 H 6.886867 5.076714 4.656667 2.681344 3.413576 39 H 6.200282 5.897114 4.644291 2.681914 3.413807 40 H 3.795716 4.049153 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326946 9.828634 6.960308 42 H 7.671898 10.100556 9.676494 13.995172 10.669408 43 H 6.543601 8.819036 8.708029 13.684114 9.917419 44 H 3.389562 5.160132 5.031443 9.923936 6.157056 45 H 2.580163 3.967387 3.577343 8.172776 4.521730 46 H 2.783167 4.824594 4.217346 8.615548 5.115589 47 H 2.696586 4.494962 4.407099 9.461075 5.595832 48 H 3.447980 5.727033 5.426181 10.280843 6.552452 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388935 0.000000 26 C 8.090451 9.133369 9.084268 7.965580 6.751899 27 C 8.760826 9.671064 9.422713 8.190917 7.102712 28 C 10.145593 11.056970 10.785244 9.531991 8.467276 29 C 10.908834 11.919725 11.774314 10.575568 9.429593 30 C 10.387656 11.498000 11.515271 10.411037 9.176438 31 C 9.030499 10.163710 10.241302 9.188848 7.923205 32 H 8.075668 8.535172 8.256327 7.469483 6.948723 33 H 9.177182 10.150122 10.216452 9.310171 8.244919 34 H 5.152801 6.046051 5.886267 4.757641 3.564170 35 H 6.828782 8.100477 8.429488 7.565900 6.187795 36 H 2.934412 4.259499 5.289288 5.302029 4.303102 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414556 3.879484 39 H 3.879431 3.414811 2.161084 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319543 9.115459 8.735839 7.452208 6.465328 42 H 11.985492 12.985759 12.811837 11.592669 10.468226 43 H 11.115015 12.277625 12.378129 11.319882 10.052540 44 H 7.135485 8.295445 8.603023 7.813942 6.573086 45 H 5.478848 6.576916 6.864707 6.129631 4.936817 46 H 6.473118 7.463361 7.346945 6.188696 4.956814 47 H 6.792066 7.951821 8.114275 7.150504 5.836622 48 H 7.859833 8.966139 8.971229 7.856923 6.572014 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650391 5.646471 6.462593 7.217058 7.220972 33 H 3.238169 3.796190 4.213250 4.187416 3.677156 34 H 3.210597 3.628188 5.015713 5.901982 5.657676 35 H 2.779440 4.058994 5.017237 5.077510 4.123196 36 H 7.339852 8.356620 9.643944 10.074274 9.256044 37 H 8.398891 9.209387 10.580731 11.230895 10.585983 38 H 10.114100 10.697422 12.085624 12.919003 12.451064 39 H 8.181530 8.222523 9.510578 10.646569 10.623609 40 H 5.927082 6.161476 7.504131 8.515865 8.354858 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167739 43 H 3.419238 3.877620 3.384520 2.167715 1.083987 44 H 2.762412 4.019328 4.961958 5.021537 4.081577 45 H 3.476450 4.508291 5.735937 6.163024 5.455961 46 H 3.342876 3.674653 4.752374 5.457236 5.239002 47 H 4.027166 4.748005 5.658405 5.979722 5.423919 48 H 2.687827 3.215622 3.949333 4.256038 3.865001 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079204 5.042005 0.000000 35 H 2.851560 7.157489 4.804164 3.492204 0.000000 36 H 7.895642 8.843384 8.576246 5.260240 5.223238 37 H 9.206361 8.538547 9.350672 5.686318 6.845739 38 H 11.100838 9.300551 10.990085 7.071539 8.969450 39 H 9.477719 7.508609 9.586431 5.035582 8.100430 40 H 7.160232 6.560838 7.657461 2.768789 5.645499 41 H 3.373545 5.322316 4.361073 3.192405 4.540724 42 H 3.394388 7.995492 4.952059 6.955442 6.083867 43 H 2.138630 8.002582 4.154023 6.577567 4.593631 44 H 2.831186 5.172331 2.674847 3.655506 2.564808 45 H 4.124582 4.622540 3.787927 2.567027 3.039761 46 H 4.264159 7.490491 6.343950 2.676650 3.066879 47 H 4.446598 8.654665 6.894830 3.901712 2.515505 48 H 3.082474 7.938599 5.820296 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308474 0.000000 38 H 4.716089 2.456982 0.000000 39 H 6.316507 4.963613 4.310764 0.000000 40 H 4.777694 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878119 10.163546 7.381675 5.478564 42 H 11.135768 12.313191 13.990410 11.622770 9.534542 43 H 9.764442 11.230412 13.199453 11.584969 9.273083 44 H 6.049776 7.155933 9.107302 8.321611 6.122935 45 H 4.871990 5.593615 7.400829 6.689336 4.611647 46 H 5.835008 6.906267 8.486122 6.415121 4.083699 47 H 5.385262 6.974003 8.877083 7.571180 5.187859 48 H 6.721894 8.137675 9.953078 8.122611 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506257 6.022232 4.556790 0.000000 45 H 4.587891 7.222049 6.105306 1.770836 0.000000 46 H 3.520496 6.409792 6.070846 4.785603 4.436484 47 H 4.920259 6.891724 6.000629 4.918896 4.847855 48 H 3.580915 5.150609 4.557662 4.433124 4.762075 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93205 -24.72298 -24.71095 -19.15164 -14.42676 Alpha occ. eigenvalues -- -14.36107 -14.35891 -14.34484 -14.33008 -10.28386 Alpha occ. eigenvalues -- -10.27990 -10.27693 -10.27418 -10.25629 -10.24634 Alpha occ. eigenvalues -- -10.24140 -10.24033 -10.24024 -10.23603 -10.23442 Alpha occ. eigenvalues -- -10.22749 -10.22322 -10.22092 -10.21869 -10.21818 Alpha occ. eigenvalues -- -10.21188 -10.21157 -10.20975 -10.20889 -10.20614 Alpha occ. eigenvalues -- -10.18664 -7.99322 -5.95704 -5.95338 -5.95059 Alpha occ. eigenvalues -- -1.23038 -1.22178 -1.07973 -1.03694 -0.98487 Alpha occ. eigenvalues -- -0.91591 -0.90678 -0.88129 -0.87961 -0.84666 Alpha occ. eigenvalues -- -0.82733 -0.81617 -0.80236 -0.77930 -0.76913 Alpha occ. eigenvalues -- -0.75894 -0.74309 -0.73444 -0.67689 -0.66385 Alpha occ. eigenvalues -- -0.64844 -0.63484 -0.63031 -0.62713 -0.60797 Alpha occ. eigenvalues -- -0.59700 -0.59416 -0.56459 -0.56262 -0.54570 Alpha occ. eigenvalues -- -0.53934 -0.53588 -0.52406 -0.51684 -0.50034 Alpha occ. eigenvalues -- -0.49059 -0.48222 -0.47872 -0.47314 -0.46478 Alpha occ. eigenvalues -- -0.46334 -0.46172 -0.45235 -0.44512 -0.44215 Alpha occ. eigenvalues -- -0.43958 -0.43580 -0.43219 -0.42810 -0.42596 Alpha occ. eigenvalues -- -0.41920 -0.41060 -0.40523 -0.40356 -0.38710 Alpha occ. eigenvalues -- -0.38524 -0.38105 -0.38026 -0.37387 -0.37036 Alpha occ. eigenvalues -- -0.36591 -0.35869 -0.35473 -0.35130 -0.34375 Alpha occ. eigenvalues -- -0.33854 -0.33403 -0.30437 -0.30184 -0.29155 Alpha occ. eigenvalues -- -0.28964 -0.28736 -0.28307 -0.27414 -0.26877 Alpha occ. eigenvalues -- -0.26241 -0.24626 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virt. eigenvalues -- 2.88526 2.89868 2.90605 2.92493 2.92927 Alpha virt. eigenvalues -- 2.94768 2.96111 3.00887 3.02449 3.04438 Alpha virt. eigenvalues -- 3.04599 3.05211 3.06428 3.07353 3.11269 Alpha virt. eigenvalues -- 3.13017 3.16429 3.16910 3.18454 3.20297 Alpha virt. eigenvalues -- 3.22038 3.24477 3.25186 3.28531 3.32290 Alpha virt. eigenvalues -- 3.35098 3.35256 3.37599 3.38689 3.44874 Alpha virt. eigenvalues -- 3.46035 3.46619 3.47267 3.48626 3.50256 Alpha virt. eigenvalues -- 3.51281 3.55846 3.57734 3.75430 3.77751 Alpha virt. eigenvalues -- 3.82047 3.93987 4.01197 4.03871 4.04053 Alpha virt. eigenvalues -- 4.07829 4.09473 4.10964 4.13167 4.13865 Alpha virt. eigenvalues -- 4.16724 4.19873 4.22502 4.24452 4.29247 Alpha virt. eigenvalues -- 4.31654 4.36455 4.38249 4.41172 4.42249 Alpha virt. eigenvalues -- 4.43050 4.45335 4.50630 4.61640 4.62589 Alpha virt. eigenvalues -- 4.66013 4.73523 4.83345 4.89061 5.25238 Alpha virt. eigenvalues -- 5.71507 Condensed to atoms (all 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0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000028 0.000000 0.000001 25 C 0.000000 0.000000 0.000000 0.000381 0.000000 -0.000180 26 C 0.401504 0.000000 0.000315 0.005891 -0.009832 0.000000 27 C -0.027636 0.000001 -0.000294 0.000150 -0.000299 0.000000 28 C -0.045346 0.000000 -0.000033 -0.000006 0.000011 0.000000 29 C -0.021612 0.000000 0.000052 0.000000 -0.000017 0.000000 30 C 0.501381 0.000000 0.000826 0.000003 0.000244 0.000000 31 C 4.677418 0.000000 0.002016 -0.000118 0.002316 0.000000 32 H 0.000000 0.553596 -0.000143 0.000000 0.000000 0.000000 33 H 0.002016 -0.000143 0.519531 -0.000002 -0.000002 0.000000 34 H -0.000118 0.000000 -0.000002 0.359811 0.000005 -0.000003 35 H 0.002316 0.000000 -0.000002 0.000005 0.590621 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.498607 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002099 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 0.001554 0.000000 -0.000006 41 H 0.005341 0.000000 0.000000 -0.000301 -0.000025 0.000000 42 H 0.003991 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030619 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000598 0.000006 0.001172 0.000023 0.001046 0.000000 45 H 0.000134 -0.000015 -0.000098 0.002617 0.000170 -0.000001 46 H 0.000053 0.000000 0.000000 0.000116 0.005067 0.000000 47 H 0.000072 0.000000 0.000000 -0.000051 -0.003248 0.000000 48 H 0.001661 0.000000 0.000000 -0.000037 -0.003412 0.000000 37 38 39 40 41 42 1 S -0.000046 0.000000 0.000000 0.000048 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000016 -0.000019 3 F 0.000000 0.000000 0.000000 0.000000 -0.000893 -0.001147 4 O 0.000000 0.000000 0.000000 0.000089 0.016871 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000031 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000013 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000002 0.000000 8 N 0.000008 0.000001 0.000000 0.010659 0.000003 0.000000 9 N -0.000001 0.000557 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000029 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000515 0.000000 13 C 0.000000 0.000000 0.000000 -0.000029 -0.014514 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000428 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000043 0.000000 16 C -0.000003 0.000000 0.000000 -0.000204 -0.000007 0.000000 17 C 0.005173 0.000004 0.000002 0.000350 0.000000 0.000000 18 C -0.011476 -0.000176 -0.000168 -0.012427 0.000000 0.000000 19 C -0.000220 -0.006539 -0.006649 -0.000206 0.000000 0.000000 20 C -0.036246 0.003078 0.003107 -0.038640 0.000000 0.000000 21 C 0.367717 -0.030254 0.000540 0.005097 0.000000 0.000000 22 C -0.034289 0.374055 0.004412 0.000530 0.000000 0.000000 23 C 0.003712 -0.041547 -0.041982 0.003819 0.000000 0.000000 24 C 0.000553 0.004371 0.374924 -0.037199 0.000000 0.000000 25 C 0.005116 0.000582 -0.030769 0.371946 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033694 -0.000058 27 C 0.000000 0.000000 0.000000 0.000000 0.363704 0.005994 28 C 0.000000 0.000000 0.000000 0.000000 -0.038259 -0.033934 29 C 0.000000 0.000000 0.000000 0.000000 0.006100 0.367165 30 C 0.000000 0.000000 0.000000 0.000000 -0.000253 -0.033412 31 C 0.000000 0.000000 0.000000 0.000000 0.005341 0.003991 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 -0.000001 0.001554 -0.000301 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002099 -0.000001 0.000000 -0.000006 0.000000 0.000000 37 H 0.580936 -0.005147 0.000016 -0.000147 0.000000 0.000000 38 H -0.005147 0.567630 -0.000144 0.000015 0.000000 0.000000 39 H 0.000016 -0.000144 0.568247 -0.005041 0.000000 0.000000 40 H -0.000147 0.000015 -0.005041 0.571181 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.558958 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.566378 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005805 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 0.000065 0.000075 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000149 -0.000711 0.000101 0.002958 -0.000247 2 F 0.000007 0.014764 0.000135 -0.000005 -0.000003 0.000042 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003344 -0.002244 0.011283 0.000156 0.000020 5 N 0.000000 -0.032181 -0.032493 -0.000001 0.000001 0.000000 6 N 0.000000 0.003071 0.004465 0.000000 0.000000 0.000000 7 N 0.000000 0.000131 -0.000216 0.000000 0.000000 0.000000 8 N 0.000000 0.000172 0.002808 0.004457 -0.000336 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000237 0.000071 0.000000 0.000000 0.000000 11 C -0.000003 -0.001132 0.004147 0.000000 0.000000 0.000000 12 C 0.000005 0.358709 0.368715 0.000407 -0.000067 0.000062 13 C -0.000130 -0.028803 -0.032598 -0.006703 0.004324 -0.008257 14 C 0.000000 0.000830 -0.009581 -0.033479 -0.028989 -0.028339 15 C 0.000001 -0.000122 0.000048 0.382221 0.379588 0.378355 16 C 0.000000 0.000331 0.006414 -0.008586 -0.003122 0.005309 17 C 0.000000 0.000000 -0.000111 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000540 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006000 -0.008897 0.005231 -0.001766 0.000076 0.008006 27 C 0.000247 -0.000189 -0.000085 0.000473 0.000015 0.000305 28 C 0.003323 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031353 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361460 0.000201 0.000000 0.000004 0.000000 -0.000017 31 C -0.030619 0.000598 0.000134 0.000053 0.000072 0.001661 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001172 -0.000098 0.000000 0.000000 0.000000 34 H 0.000000 0.000023 0.002617 0.000116 -0.000051 -0.000037 35 H 0.000002 0.001046 0.000170 0.005067 -0.003248 -0.003412 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 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005805 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.563424 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.559814 -0.022901 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022901 0.554459 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.574870 -0.028526 -0.026912 47 H 0.000000 -0.000001 -0.000003 -0.028526 0.582917 -0.027706 48 H -0.000001 -0.000006 -0.000005 -0.026912 -0.027706 0.576117 Mulliken charges: 1 1 S 0.292870 2 F -0.303004 3 F -0.305816 4 O -0.596113 5 N -0.258484 6 N -0.297191 7 N -0.504261 8 N -0.522003 9 N -0.530921 10 C 0.207993 11 C 0.278530 12 C -0.068022 13 C 0.266582 14 C -0.123887 15 C -0.310476 16 C 0.090601 17 C -0.342931 18 C 0.266912 19 C 0.255669 20 C 0.101609 21 C -0.131944 22 C -0.090675 23 C 0.092550 24 C -0.086814 25 C -0.122333 26 C -0.000890 27 C -0.162568 28 C 0.353383 29 C -0.143601 30 C -0.137781 31 C 0.312119 32 H 0.128566 33 H 0.155093 34 H 0.337993 35 H 0.134140 36 H 0.172075 37 H 0.122244 38 H 0.133515 39 H 0.132959 40 H 0.128552 41 H 0.136112 42 H 0.130977 43 H 0.133432 44 H 0.150163 45 H 0.151166 46 H 0.126799 47 H 0.122075 48 H 0.125035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292870 2 F -0.303004 3 F -0.305816 4 O -0.258120 5 N -0.258484 6 N -0.297191 7 N -0.504261 8 N -0.522003 9 N -0.530921 10 C 0.336559 11 C 0.433623 12 C 0.233306 13 C 0.266582 14 C 0.010253 15 C 0.063433 16 C 0.090601 17 C -0.170856 18 C 0.266912 19 C 0.255669 20 C 0.101609 21 C -0.009700 22 C 0.042841 23 C 0.092550 24 C 0.046145 25 C 0.006219 26 C -0.000890 27 C -0.026456 28 C 0.353383 29 C -0.012624 30 C -0.004350 31 C 0.312119 Electronic spatial extent (au): = 100144.2685 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1844 Y= 0.7104 Z= -3.0344 Tot= 11.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.5982 YY= -194.2697 ZZ= -230.0071 XY= -90.8279 XZ= -84.9458 YZ= -5.5396 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3602 YY= 13.6886 ZZ= -22.0488 XY= -90.8279 XZ= -84.9458 YZ= -5.5396 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.9121 YYY= -5072.0933 ZZZ= -3865.0129 XYY= -944.6082 XXY= -1662.0760 XXZ= -1203.0028 XZZ= -951.8829 YZZ= -1531.3746 YYZ= -1184.0609 XYZ= -525.3565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.8825 YYYY= -93320.9991 ZZZZ= -58520.0805 XXXY= -2104.9240 XXXZ= -2722.6784 YYYX= -11138.5503 YYYZ= -26869.5369 ZZZX= -11897.4322 ZZZY= -23557.5527 XXYY= -15982.6891 XXZZ= -10806.2610 YYZZ= -21425.9778 XXYZ= -8355.5618 YYXZ= -4681.2375 ZZXY= -5083.0760 N-N= 3.103061127614D+03 E-N=-1.040694002975D+04 KE= 1.781549130784D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \14-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,-2.9774277775,7.9 806036586,6.7086056378\F,-1.9917348495,10.8240478047,2.7854955464\F,2. 3870335953,9.3389946983,-0.0845642923\O,1.1045384228,8.4272652649,4.46 91038084\N,1.1210939814,11.2460094742,5.0765190432\N,2.1635236082,10.9 715390448,5.9087913548\N,2.6639324122,12.7279944261,4.5600204986\N,-0. 490390555,7.3695082882,6.5050374931\N,3.7572082224,4.1638577141,12.008 5406563\C,3.0566084356,11.8851801335,5.5575607965\C,1.4423452377,12.29 2386417,4.2849415831\C,-0.0954905778,10.4494974038,5.1093931206\C,-0.0 420025864,9.1996994112,4.1725052199\C,-1.3464965945,8.3391690965,4.379 9181827\C,-1.371377542,7.1065753824,3.4520041995\C,-1.4711092878,7.889 9307351,5.8171065986\C,-2.1904955416,7.2699518987,8.0713528229\C,-0.87 01736301,7.0171915832,7.7910054926\C,2.9742284833,4.6488300833,11.2962 967056\C,0.1180773335,6.4150665198,8.7034768801\C,-0.1272569926,6.3233 972882,10.0857210889\C,0.8019131224,5.7435936565,10.9379685748\C,2.010 8061839,5.2449341245,10.4206072125\C,2.271042474,5.3371785793,9.042793 0119\C,1.3321385024,5.9163941562,8.198927182\C,0.0797778466,9.64703476 03,2.712392897\C,1.1933369399,9.2834032675,1.9465273988\C,1.2973560382 ,9.707407065,0.627813169\C,0.3290083765,10.4919551689,0.0150900604\C,- 0.7864764796,10.8623462562,0.765486714\C,-0.8878471512,10.4383453957,2 .0833077394\H,4.021337684,11.9497961439,6.0423054296\H,0.767072496,12. 6995892373,3.5462240518\H,0.9300739425,7.9841636195,5.3238656506\H,-2. 2048227099,8.9726857925,4.1445723873\H,-2.7411003216,7.0650813395,8.97 73421033\H,-1.0445601105,6.7220196287,10.5047948851\H,0.6023590229,5.6 812919801,12.0018926728\H,3.2024085228,4.9531702606,8.6414951812\H,1.5 316423595,5.9790462225,7.135994222\H,1.9703237912,8.6718235964,2.38508 16295\H,0.4461608884,10.8022484462,-1.0166703128\H,-1.5759449485,11.47 31567852,0.3427827968\H,-0.934874438,11.0903849848,4.8379854224\H,-0.2 248830052,10.1256532348,6.1422339138\H,-0.491995806,6.482333809,3.6248 41944\H,-2.2664124977,6.5086704786,3.6419765343\H,-1.3818375205,7.4126 056836,2.4034930912\\Version=ES64L-G09RevD.01\HF=-1795.4435324\RMSD=7. 228e-09\RMSF=1.199e-06\Dipole=-4.4002927,0.2794748,-1.1938273\Quadrupo le=6.2155735,10.1771544,-16.3927278,-67.5282989,-63.1550924,-4.1185572 \PG=C01 [X(C22H17F2N5O1S1)]\\@ MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 11 hours 45 minutes 53.6 seconds. File lengths (MBytes): RWF= 395 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 13:51:16 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=19,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=19,98=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-29087.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9774277775,7.9806036586,6.7086056378 F,0,-1.9917348495,10.8240478047,2.7854955464 F,0,2.3870335953,9.3389946983,-0.0845642923 O,0,1.1045384228,8.4272652649,4.4691038084 N,0,1.1210939814,11.2460094742,5.0765190432 N,0,2.1635236082,10.9715390448,5.9087913548 N,0,2.6639324122,12.7279944261,4.5600204986 N,0,-0.490390555,7.3695082882,6.5050374931 N,0,3.7572082224,4.1638577141,12.0085406563 C,0,3.0566084356,11.8851801335,5.5575607965 C,0,1.4423452377,12.292386417,4.2849415831 C,0,-0.0954905778,10.4494974038,5.1093931206 C,0,-0.0420025864,9.1996994112,4.1725052199 C,0,-1.3464965945,8.3391690965,4.3799181827 C,0,-1.371377542,7.1065753824,3.4520041995 C,0,-1.4711092878,7.8899307351,5.8171065986 C,0,-2.1904955416,7.2699518987,8.0713528229 C,0,-0.8701736301,7.0171915832,7.7910054926 C,0,2.9742284833,4.6488300833,11.2962967056 C,0,0.1180773335,6.4150665198,8.7034768801 C,0,-0.1272569926,6.3233972882,10.0857210889 C,0,0.8019131224,5.7435936565,10.9379685748 C,0,2.0108061839,5.2449341245,10.4206072125 C,0,2.271042474,5.3371785793,9.0427930119 C,0,1.3321385024,5.9163941562,8.198927182 C,0,0.0797778466,9.6470347603,2.712392897 C,0,1.1933369399,9.2834032675,1.9465273988 C,0,1.2973560382,9.707407065,0.627813169 C,0,0.3290083765,10.4919551689,0.0150900604 C,0,-0.7864764796,10.8623462562,0.765486714 C,0,-0.8878471512,10.4383453957,2.0833077394 H,0,4.021337684,11.9497961439,6.0423054296 H,0,0.767072496,12.6995892373,3.5462240518 H,0,0.9300739425,7.9841636195,5.3238656506 H,0,-2.2048227099,8.9726857925,4.1445723873 H,0,-2.7411003216,7.0650813395,8.9773421033 H,0,-1.0445601105,6.7220196287,10.5047948851 H,0,0.6023590229,5.6812919801,12.0018926728 H,0,3.2024085228,4.9531702606,8.6414951812 H,0,1.5316423595,5.9790462225,7.135994222 H,0,1.9703237912,8.6718235964,2.3850816295 H,0,0.4461608884,10.8022484462,-1.0166703128 H,0,-1.5759449485,11.4731567852,0.3427827968 H,0,-0.934874438,11.0903849848,4.8379854224 H,0,-0.2248830052,10.1256532348,6.1422339138 H,0,-0.491995806,6.482333809,3.624841944 H,0,-2.2664124977,6.5086704786,3.6419765343 H,0,-1.3818375205,7.4126056836,2.4034930912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7527 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7267 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.364 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.353 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4139 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9785 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3619 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3508 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4545 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.325 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3258 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3061 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3864 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1643 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0816 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5629 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0904 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0901 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5765 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5319 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5109 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0925 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0922 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.093 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4737 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4319 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4068 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4061 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0844 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4063 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4052 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3889 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3996 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3994 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3891 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3888 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3881 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3389 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.6222 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4024 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.0681 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.521 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.413 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3586 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.5891 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.2125 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5725 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.2135 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.6134 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9516 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4319 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.3121 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.4445 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.4616 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.313 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5398 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6062 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.808 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1936 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.1573 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2276 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.9112 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5223 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.732 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8361 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7733 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4616 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7244 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2123 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3906 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2219 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.7076 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6123 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6476 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.1952 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.455 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6375 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.8865 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.6604 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5236 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.803 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9522 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6336 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4099 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.1999 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.114 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.686 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9205 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.2156 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8567 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8529 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2237 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.9215 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0663 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1562 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7773 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8616 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.9113 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2268 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8999 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3781 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7201 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.593 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.5901 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8135 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9842 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7722 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2435 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.4918 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8879 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.6203 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0604 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.4247 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5149 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2205 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4943 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2852 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2156 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4833 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.301 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9826 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0234 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0562 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.4486 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3442 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.4538 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 72.9336 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -47.4263 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -167.7233 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0095 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 179.0476 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.0474 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.4415 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.9793 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.6266 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.1613 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 149.0054 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 32.3089 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 90.6625 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -32.1708 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -148.8673 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0313 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5905 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0587 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6098 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.0614 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4294 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4419 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8111 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7244 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.9788 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.952 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.8959 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -63.6899 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.7462 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.3099 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 58.1043 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -64.7565 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 56.1874 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 177.6016 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.8257 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.5497 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) 179.7898 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.4656 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.1589 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.0811 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.4226 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.7981 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.9619 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.4927 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.7998 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.784 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.523 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.5801 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.1129 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.9191 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.9053 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4251 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.2398 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.7463 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.4159 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.7402 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.2736 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.396 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1537 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.6228 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.1584 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.065 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1807 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5959 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6667 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.9072 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.0046 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2359 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.4191 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -14.6916 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.3794 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.5098 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.3733 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.6172 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5175 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.4921 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.5444 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.0393 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3476 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.8527 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3374 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8328 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6854 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.81 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8424 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0193 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.3454 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4777 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9906 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1909 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.1865 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9862 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0005 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.504 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.7986 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2951 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.344 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6854 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) 0.0017 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) -179.9688 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.4981 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.379 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8297 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0474 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.959 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0492 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) -0.0706 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) 179.9211 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.961 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0309 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0473 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9607 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) 0.0015 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9658 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9904 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0423 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8295 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0496 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.2025 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9184 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 -2.977428 7.980604 6.708606 2 9 0 -1.991735 10.824048 2.785496 3 9 0 2.387034 9.338995 -0.084564 4 8 0 1.104538 8.427265 4.469104 5 7 0 1.121094 11.246009 5.076519 6 7 0 2.163524 10.971539 5.908791 7 7 0 2.663932 12.727994 4.560020 8 7 0 -0.490391 7.369508 6.505037 9 7 0 3.757208 4.163858 12.008541 10 6 0 3.056608 11.885180 5.557561 11 6 0 1.442345 12.292386 4.284942 12 6 0 -0.095491 10.449497 5.109393 13 6 0 -0.042003 9.199699 4.172505 14 6 0 -1.346497 8.339169 4.379918 15 6 0 -1.371378 7.106575 3.452004 16 6 0 -1.471109 7.889931 5.817107 17 6 0 -2.190496 7.269952 8.071353 18 6 0 -0.870174 7.017192 7.791005 19 6 0 2.974228 4.648830 11.296297 20 6 0 0.118077 6.415067 8.703477 21 6 0 -0.127257 6.323397 10.085721 22 6 0 0.801913 5.743594 10.937969 23 6 0 2.010806 5.244934 10.420607 24 6 0 2.271042 5.337179 9.042793 25 6 0 1.332139 5.916394 8.198927 26 6 0 0.079778 9.647035 2.712393 27 6 0 1.193337 9.283403 1.946527 28 6 0 1.297356 9.707407 0.627813 29 6 0 0.329008 10.491955 0.015090 30 6 0 -0.786476 10.862346 0.765487 31 6 0 -0.887847 10.438345 2.083308 32 1 0 4.021338 11.949796 6.042305 33 1 0 0.767072 12.699589 3.546224 34 1 0 0.930074 7.984164 5.323866 35 1 0 -2.204823 8.972686 4.144572 36 1 0 -2.741100 7.065081 8.977342 37 1 0 -1.044560 6.722020 10.504795 38 1 0 0.602359 5.681292 12.001893 39 1 0 3.202409 4.953170 8.641495 40 1 0 1.531642 5.979046 7.135994 41 1 0 1.970324 8.671824 2.385082 42 1 0 0.446161 10.802248 -1.016670 43 1 0 -1.575945 11.473157 0.342783 44 1 0 -0.934874 11.090385 4.837985 45 1 0 -0.224883 10.125653 6.142234 46 1 0 -0.491996 6.482334 3.624842 47 1 0 -2.266412 6.508670 3.641977 48 1 0 -1.381838 7.412606 2.403493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.944447 0.000000 3 F 8.761839 5.442080 0.000000 4 O 4.677320 4.262160 4.817877 0.000000 5 N 5.488576 3.888000 5.645891 2.883495 0.000000 6 N 6.001231 5.200279 6.215744 3.109257 1.361863 7 N 7.679784 5.333778 5.756228 4.575614 2.200773 8 N 2.569092 5.293663 7.455287 2.794222 4.434502 9 N 9.381481 12.746491 13.225075 9.058499 10.254701 10 C 7.278751 5.856289 6.226152 4.117340 2.094315 11 C 6.633250 4.024582 5.357942 3.884223 1.350815 12 C 4.118067 3.022669 5.862878 2.437101 1.454507 13 C 4.066291 2.892016 4.903291 1.413924 2.521392 14 C 2.865535 3.022108 5.905125 2.454239 3.876078 15 C 3.734806 3.827359 5.622870 2.984774 5.097684 16 C 1.752709 4.250972 7.198248 2.956315 4.304794 17 C 1.726664 6.372707 9.578815 5.017252 5.978686 18 C 2.557396 6.387894 8.833163 4.113736 5.405227 19 C 8.220087 11.628751 12.323410 8.023894 9.254324 20 C 4.001571 7.675476 9.535575 4.790821 6.123633 21 C 4.719610 8.776413 10.901843 6.122905 7.133204 22 C 6.097142 10.003914 11.701955 7.009985 8.045809 23 C 6.793035 10.268485 11.281024 6.809475 8.084786 24 C 6.323177 9.350443 9.966777 5.641631 7.208883 25 C 5.005435 8.027356 9.024590 4.501984 6.180515 26 C 5.300303 2.383667 3.638858 2.371498 3.038116 27 C 6.462968 3.636225 2.356552 2.665380 3.695117 28 C 7.630967 4.089083 1.352999 4.053573 4.710557 29 C 7.876710 3.629226 2.361084 4.970174 5.178230 30 C 6.958834 2.352562 3.621374 4.818956 4.729802 31 C 5.639169 1.363966 4.078368 3.702171 3.694250 32 H 8.073485 6.930452 6.857534 4.836414 3.136793 33 H 6.803732 3.421605 5.205813 4.383873 2.140100 34 H 4.145611 4.800545 5.762761 0.978465 3.276783 35 H 2.855768 2.306521 6.253393 3.369670 4.135003 36 H 2.457885 7.282193 10.657701 6.080189 6.900226 37 H 4.441966 8.792688 11.434987 6.629936 7.390719 38 H 6.791215 10.868267 12.753286 8.033397 8.899212 39 H 7.147852 9.784634 9.800225 5.820588 7.526005 40 H 4.951829 7.403720 8.009832 3.645339 5.670175 41 H 6.606882 4.526622 2.591894 2.269921 3.819877 42 H 8.908565 4.516666 2.603252 6.013961 6.146496 43 H 7.394984 2.561458 4.521335 5.786966 5.452878 44 H 4.164371 2.323920 6.191441 3.374535 2.075602 45 H 3.535324 3.857099 6.798085 2.729697 2.050024 46 H 4.234594 4.669497 5.496273 2.654140 5.234695 47 H 3.475103 4.408116 6.599424 3.965912 5.997957 48 H 4.626286 3.486522 4.909765 3.387971 5.301388 6 7 8 9 10 6 N 0.000000 7 N 2.270402 0.000000 8 N 4.513690 6.515076 0.000000 9 N 9.278540 11.402638 7.655510 0.000000 10 C 1.325030 1.363678 5.819812 10.085871 0.000000 11 C 2.213961 1.325782 5.735767 11.449260 2.095524 12 C 2.452491 3.620466 3.404424 10.097068 3.492530 13 C 3.319405 4.463308 2.998559 10.059680 4.327999 14 C 4.646188 5.947921 2.487829 10.083497 5.774805 15 C 5.785263 7.007980 3.188461 10.400783 6.846568 16 C 4.766054 6.487349 1.306100 8.919237 6.043973 17 C 6.110311 8.104638 2.313787 7.779746 7.426411 18 C 5.327562 7.452680 1.386390 6.880536 6.641175 19 C 8.346203 10.523621 6.508597 1.164280 9.236051 20 C 5.723247 7.968856 2.472717 5.406909 6.960883 21 C 6.655797 8.907467 3.748001 4.842511 7.846952 22 C 7.380923 9.639875 4.895358 3.517877 8.470627 23 C 7.292037 9.527289 5.108961 2.596185 8.296734 24 C 6.448220 8.652963 4.265686 3.518669 7.459241 25 C 5.611632 7.836658 2.881391 4.844120 6.751075 26 C 4.038969 4.425369 4.460535 11.402065 4.686768 27 C 4.414816 4.567078 5.222829 11.577016 4.824996 28 C 5.498819 5.143319 6.572943 12.895843 5.669222 29 C 6.191217 5.577467 7.248483 13.987145 6.332445 30 C 5.930262 5.457513 6.725327 13.853558 6.227316 31 C 4.922345 4.898136 5.396983 12.627588 5.451834 32 H 2.103874 2.155298 6.445840 9.812572 1.081598 33 H 3.243140 2.150969 6.224593 12.385896 3.154475 34 H 3.284501 5.108195 1.946969 8.201970 4.449123 35 H 5.117649 6.162769 3.328851 10.977825 6.177525 36 H 6.980813 8.988642 3.357180 7.735197 8.278990 37 H 7.033738 9.228488 4.089548 5.644681 8.243357 38 H 8.218871 10.454069 5.853169 3.500818 9.275828 39 H 6.690868 8.797516 4.903051 3.502544 7.588456 40 H 5.179796 7.312046 2.533793 5.655949 6.300745 41 H 4.212190 4.654457 4.972442 10.776162 4.644384 42 H 7.137227 6.302895 8.320873 14.989576 7.155955 43 H 6.724262 6.110341 7.482763 14.763410 6.987433 44 H 3.280369 3.963640 4.101409 11.018588 4.132968 45 H 2.544505 4.197718 2.792572 9.263564 3.769080 46 H 5.693959 7.059938 3.013736 9.680778 6.746758 47 H 6.684308 7.989437 3.477415 10.572679 7.804542 48 H 6.125578 7.019418 4.197523 11.367546 7.046408 11 12 13 14 15 11 C 0.000000 12 C 2.537893 0.000000 13 C 3.432294 1.562887 0.000000 14 C 4.838862 2.559421 1.576464 0.000000 15 C 5.958478 3.943343 2.582156 1.543026 0.000000 16 C 5.497032 2.990747 2.542155 1.510912 2.493452 17 C 7.263559 4.824081 4.851903 3.934749 4.694255 18 C 6.742990 4.424014 4.306130 3.689177 4.368767 19 C 10.484737 9.019351 8.975325 8.951176 9.298265 20 C 7.471280 5.407373 5.320668 4.953817 5.502238 21 C 8.470037 6.464484 6.576207 6.173011 6.794660 22 C 9.357329 7.544744 7.643844 7.372971 7.913316 23 C 9.361417 7.728710 7.674176 7.572034 7.966574 24 C 8.467515 6.870802 6.632416 6.621249 6.903253 25 C 7.482293 5.668542 5.374052 5.256401 5.590958 26 C 3.365618 2.533826 1.531949 2.554489 3.017749 27 C 3.818922 3.608957 2.547165 3.641939 3.685485 28 C 4.480818 4.751345 3.823152 4.789606 4.675737 29 C 4.765785 5.112135 4.369402 5.147187 5.115123 30 C 4.404455 4.417853 3.863471 4.443440 4.654600 31 C 3.703303 3.128122 2.571856 3.145047 3.634257 32 H 3.139570 4.479899 5.250707 6.679357 7.697261 33 H 1.080514 2.872355 3.646376 4.916857 5.988627 34 H 4.461230 2.678741 1.935999 2.489948 3.093656 35 H 4.933756 2.749752 2.174881 1.092454 2.157927 36 H 8.175852 5.780532 5.910007 4.970365 5.692734 37 H 8.712075 6.626099 6.873275 6.341960 7.070824 38 H 10.196248 8.410073 8.607770 8.304026 8.889750 39 H 8.714441 7.318572 6.966426 7.093558 7.244825 40 H 6.927824 5.171035 4.650939 4.631395 4.823964 41 H 4.122706 3.853516 2.742808 3.884756 3.841262 42 H 5.596426 6.160071 5.452890 6.197060 6.077047 43 H 5.032080 5.095115 4.710452 5.115954 5.364340 44 H 2.720632 1.090396 2.194260 2.819299 4.240545 45 H 3.305135 1.090127 2.184186 2.748690 4.203167 46 H 6.159068 4.254350 2.808292 2.179025 1.092183 47 H 6.900700 4.732476 3.531444 2.177505 1.093008 48 H 5.943746 4.266063 2.849257 2.183123 1.092309 16 17 18 19 20 16 C 0.000000 17 C 2.446123 0.000000 18 C 2.240329 1.373220 0.000000 19 C 7.764489 6.629096 5.716260 0.000000 20 C 3.609968 2.541637 1.473702 4.242630 0.000000 21 C 4.741417 3.034897 2.509780 3.726779 1.406837 22 C 5.999718 4.416080 3.784350 2.458833 2.431349 23 C 6.349170 5.222129 4.284361 1.431906 2.810724 24 C 5.561052 4.958289 3.775798 2.458978 2.431509 25 C 4.174460 3.775890 2.495663 3.727851 1.406126 26 C 3.889976 6.286741 5.797481 10.346173 6.807362 27 C 4.901267 7.281332 6.599372 10.586266 7.418888 28 C 6.156004 8.573948 7.952784 11.925504 8.800372 29 C 6.608657 9.035075 8.600981 12.977092 9.599666 30 C 5.901088 8.261492 8.009378 12.792523 9.143752 31 C 4.558055 6.898717 6.654504 11.546137 7.811869 32 H 6.833754 8.037714 7.163478 9.055659 7.276710 33 H 5.770544 7.661916 7.279312 11.390781 8.155592 34 H 2.453130 4.218618 3.203546 7.139534 3.813552 35 H 2.123220 4.280083 4.347611 9.831859 5.720218 36 H 3.504332 1.079794 2.215864 6.624259 2.944897 37 H 4.849782 2.745002 2.735359 4.590779 2.165801 38 H 6.886867 5.076714 4.656667 2.681344 3.413576 39 H 6.200282 5.897114 4.644291 2.681914 3.413807 40 H 3.795716 4.049153 2.697315 4.599853 2.155292 41 H 4.922765 7.184103 6.326946 9.828634 6.960308 42 H 7.671898 10.100556 9.676494 13.995172 10.669408 43 H 6.543601 8.819036 8.708029 13.684114 9.917419 44 H 3.389562 5.160132 5.031443 9.923936 6.157056 45 H 2.580163 3.967387 3.577343 8.172776 4.521730 46 H 2.783167 4.824594 4.217346 8.615548 5.115589 47 H 2.696586 4.494962 4.407099 9.461075 5.595832 48 H 3.447980 5.727033 5.426181 10.280843 6.552452 21 22 23 24 25 21 C 0.000000 22 C 1.387752 0.000000 23 C 2.417963 1.406324 0.000000 24 C 2.795025 2.432119 1.405206 0.000000 25 C 2.419809 2.795236 2.418121 1.388935 0.000000 26 C 8.090451 9.133369 9.084268 7.965580 6.751899 27 C 8.760826 9.671064 9.422713 8.190917 7.102712 28 C 10.145593 11.056970 10.785244 9.531991 8.467276 29 C 10.908834 11.919725 11.774314 10.575568 9.429593 30 C 10.387656 11.498000 11.515271 10.411037 9.176438 31 C 9.030499 10.163710 10.241302 9.188848 7.923205 32 H 8.075668 8.535172 8.256327 7.469483 6.948723 33 H 9.177182 10.150122 10.216452 9.310171 8.244919 34 H 5.152801 6.046051 5.886267 4.757641 3.564170 35 H 6.828782 8.100477 8.429488 7.565900 6.187795 36 H 2.934412 4.259499 5.289288 5.302029 4.303102 37 H 1.084420 2.134109 3.394721 3.879234 3.408043 38 H 2.148570 1.084268 2.162081 3.414556 3.879484 39 H 3.879431 3.414811 2.161084 1.084410 2.149785 40 H 3.401678 3.878524 3.399588 2.143499 1.083307 41 H 8.319543 9.115459 8.735839 7.452208 6.465328 42 H 11.985492 12.985759 12.811837 11.592669 10.468226 43 H 11.115015 12.277625 12.378129 11.319882 10.052540 44 H 7.135485 8.295445 8.603023 7.813942 6.573086 45 H 5.478848 6.576916 6.864707 6.129631 4.936817 46 H 6.473118 7.463361 7.346945 6.188696 4.956814 47 H 6.792066 7.951821 8.114275 7.150504 5.836622 48 H 7.859833 8.966139 8.971229 7.856923 6.572014 26 27 28 29 30 26 C 0.000000 27 C 1.399568 0.000000 28 C 2.414874 1.389103 0.000000 29 C 2.837508 2.436824 1.388756 0.000000 30 C 2.453125 2.794205 2.386461 1.394486 0.000000 31 C 1.399364 2.384099 2.725408 2.400237 1.388058 32 H 5.650391 5.646471 6.462593 7.217058 7.220972 33 H 3.238169 3.796190 4.213250 4.187416 3.677156 34 H 3.210597 3.628188 5.015713 5.901982 5.657676 35 H 2.779440 4.058994 5.017237 5.077510 4.123196 36 H 7.339852 8.356620 9.643944 10.074274 9.256044 37 H 8.398891 9.209387 10.580731 11.230895 10.585983 38 H 10.114100 10.697422 12.085624 12.919003 12.451064 39 H 8.181530 8.222523 9.510578 10.646569 10.623609 40 H 5.927082 6.161476 7.504131 8.515865 8.354858 41 H 2.152286 1.081697 2.147862 3.409348 3.875748 42 H 3.921054 3.412580 2.151171 1.083760 2.167739 43 H 3.419238 3.877620 3.384520 2.167715 1.083987 44 H 2.762412 4.019328 4.961958 5.021537 4.081577 45 H 3.476450 4.508291 5.735937 6.163024 5.455961 46 H 3.342876 3.674653 4.752374 5.457236 5.239002 47 H 4.027166 4.748005 5.658405 5.979722 5.423919 48 H 2.687827 3.215622 3.949333 4.256038 3.865001 31 32 33 34 35 31 C 0.000000 32 H 6.485233 0.000000 33 H 3.161029 4.169275 0.000000 34 H 4.452983 5.079204 5.042005 0.000000 35 H 2.851560 7.157489 4.804164 3.492204 0.000000 36 H 7.895642 8.843384 8.576246 5.260240 5.223238 37 H 9.206361 8.538547 9.350672 5.686318 6.845739 38 H 11.100838 9.300551 10.990085 7.071539 8.969450 39 H 9.477719 7.508609 9.586431 5.035582 8.100430 40 H 7.160232 6.560838 7.657461 2.768789 5.645499 41 H 3.373545 5.322316 4.361073 3.192405 4.540724 42 H 3.394388 7.995492 4.952059 6.955442 6.083867 43 H 2.138630 8.002582 4.154023 6.577567 4.593631 44 H 2.831186 5.172331 2.674847 3.655506 2.564808 45 H 4.124582 4.622540 3.787927 2.567027 3.039761 46 H 4.264159 7.490491 6.343950 2.676650 3.066879 47 H 4.446598 8.654665 6.894830 3.901712 2.515505 48 H 3.082474 7.938599 5.820296 3.768314 2.478409 36 37 38 39 40 36 H 0.000000 37 H 2.308474 0.000000 38 H 4.716089 2.456982 0.000000 39 H 6.316507 4.963613 4.310764 0.000000 40 H 4.777694 4.305537 4.962781 2.471925 0.000000 41 H 8.260571 8.878119 10.163546 7.381675 5.478564 42 H 11.135768 12.313191 13.990410 11.622770 9.534542 43 H 9.764442 11.230412 13.199453 11.584969 9.273083 44 H 6.049776 7.155933 9.107302 8.321611 6.122935 45 H 4.871990 5.593615 7.400829 6.689336 4.611647 46 H 5.835008 6.906267 8.486122 6.415121 4.083699 47 H 5.385262 6.974003 8.877083 7.571180 5.187859 48 H 6.721894 8.137675 9.953078 8.122611 5.739340 41 42 43 44 45 41 H 0.000000 42 H 4.293448 0.000000 43 H 4.959282 2.527280 0.000000 44 H 4.506257 6.022232 4.556790 0.000000 45 H 4.587891 7.222049 6.105306 1.770836 0.000000 46 H 3.520496 6.409792 6.070846 4.785603 4.436484 47 H 4.920259 6.891724 6.000629 4.918896 4.847855 48 H 3.580915 5.150609 4.557662 4.433124 4.762075 46 47 48 46 H 0.000000 47 H 1.774695 0.000000 48 H 1.774519 1.770145 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): 0.2269104 0.0712258 0.0648083 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 3103.0611276138 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-29087.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= 41203308. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 902. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3014 941. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 902. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3157 1516. Error on total polarization charges = 0.01066 SCF Done: E(RB3LYP) = -1795.44353236 A.U. after 1 cycles NFock= 1 Conv=0.30D-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 0.13211350D+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= 20.4930, EpsInf= 1.8463) 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= 20.4930, EpsInf= 1.8463) 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= 7.95D+01 1.21D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.04D+00 1.08D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.63D-03 7.48D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.29D-05 2.13D-04. 127 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.58D-08 7.97D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.38D-11 2.21D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.29D-14 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 884 with 147 vectors. Isotropic polarizability for W= 0.000000 368.93 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 -- -88.93205 -24.72298 -24.71095 -19.15164 -14.42676 Alpha occ. eigenvalues -- -14.36107 -14.35891 -14.34484 -14.33008 -10.28386 Alpha occ. eigenvalues -- -10.27990 -10.27693 -10.27418 -10.25629 -10.24634 Alpha occ. eigenvalues -- -10.24140 -10.24033 -10.24024 -10.23603 -10.23442 Alpha occ. eigenvalues -- -10.22749 -10.22322 -10.22092 -10.21869 -10.21818 Alpha occ. eigenvalues -- -10.21188 -10.21157 -10.20975 -10.20889 -10.20614 Alpha occ. eigenvalues -- -10.18664 -7.99322 -5.95704 -5.95338 -5.95059 Alpha occ. eigenvalues -- -1.23038 -1.22178 -1.07973 -1.03694 -0.98487 Alpha occ. eigenvalues -- -0.91591 -0.90678 -0.88129 -0.87961 -0.84666 Alpha occ. eigenvalues -- -0.82733 -0.81617 -0.80236 -0.77930 -0.76913 Alpha occ. eigenvalues -- -0.75894 -0.74309 -0.73444 -0.67689 -0.66385 Alpha occ. eigenvalues -- -0.64844 -0.63484 -0.63031 -0.62713 -0.60797 Alpha occ. eigenvalues -- -0.59700 -0.59416 -0.56459 -0.56262 -0.54570 Alpha occ. eigenvalues -- -0.53934 -0.53588 -0.52406 -0.51684 -0.50034 Alpha occ. eigenvalues -- -0.49059 -0.48222 -0.47872 -0.47314 -0.46478 Alpha occ. eigenvalues -- -0.46334 -0.46172 -0.45235 -0.44512 -0.44215 Alpha occ. eigenvalues -- -0.43958 -0.43580 -0.43219 -0.42810 -0.42596 Alpha occ. eigenvalues -- -0.41920 -0.41060 -0.40523 -0.40356 -0.38710 Alpha occ. eigenvalues -- -0.38524 -0.38105 -0.38026 -0.37387 -0.37036 Alpha occ. eigenvalues -- -0.36591 -0.35869 -0.35473 -0.35130 -0.34375 Alpha occ. eigenvalues -- -0.33854 -0.33403 -0.30437 -0.30184 -0.29155 Alpha occ. eigenvalues -- -0.28964 -0.28736 -0.28307 -0.27414 -0.26877 Alpha occ. eigenvalues -- -0.26241 -0.24626 -0.23562 Alpha virt. eigenvalues -- -0.06870 -0.03874 -0.02542 -0.01957 -0.00580 Alpha virt. eigenvalues -- 0.00281 0.00597 0.02693 0.02806 0.04847 Alpha virt. eigenvalues -- 0.07442 0.08101 0.09349 0.09722 0.10047 Alpha virt. eigenvalues -- 0.11292 0.11873 0.12556 0.12744 0.13436 Alpha virt. eigenvalues -- 0.14328 0.14376 0.14764 0.15089 0.16065 Alpha virt. eigenvalues -- 0.16139 0.16574 0.17035 0.17190 0.17336 Alpha virt. eigenvalues -- 0.17703 0.18672 0.19071 0.19775 0.20425 Alpha virt. eigenvalues -- 0.21742 0.22171 0.22283 0.22811 0.23841 Alpha virt. eigenvalues -- 0.24345 0.25163 0.25698 0.26308 0.26948 Alpha virt. eigenvalues -- 0.28009 0.29291 0.29507 0.30371 0.30906 Alpha virt. eigenvalues -- 0.31966 0.32306 0.33170 0.34024 0.35462 Alpha virt. eigenvalues -- 0.36167 0.37676 0.38230 0.39016 0.39542 Alpha virt. eigenvalues -- 0.41952 0.42441 0.43668 0.45563 0.46896 Alpha virt. eigenvalues -- 0.47835 0.48331 0.48983 0.49703 0.50279 Alpha virt. eigenvalues -- 0.50705 0.51635 0.52009 0.52136 0.52906 Alpha virt. eigenvalues -- 0.53589 0.53722 0.54032 0.54843 0.55067 Alpha virt. eigenvalues -- 0.55487 0.56034 0.56316 0.57110 0.57446 Alpha virt. eigenvalues -- 0.57678 0.57730 0.58065 0.58598 0.58912 Alpha virt. eigenvalues -- 0.59038 0.59542 0.59828 0.60738 0.61220 Alpha virt. eigenvalues -- 0.62099 0.62370 0.63313 0.64240 0.64421 Alpha virt. eigenvalues -- 0.64755 0.64862 0.65189 0.66111 0.66983 Alpha virt. eigenvalues -- 0.68562 0.69108 0.69521 0.70123 0.71241 Alpha virt. eigenvalues -- 0.71469 0.72528 0.73003 0.74221 0.75471 Alpha virt. eigenvalues -- 0.76038 0.76346 0.77157 0.77244 0.77516 Alpha virt. eigenvalues -- 0.78277 0.78426 0.78650 0.79070 0.80218 Alpha virt. eigenvalues -- 0.80647 0.80897 0.81170 0.81556 0.82680 Alpha virt. eigenvalues -- 0.82851 0.82991 0.83841 0.84433 0.85141 Alpha virt. eigenvalues -- 0.85359 0.85905 0.86387 0.87019 0.87325 Alpha virt. eigenvalues -- 0.87766 0.88135 0.88910 0.89299 0.90557 Alpha virt. eigenvalues -- 0.91259 0.91319 0.92642 0.93214 0.93326 Alpha virt. eigenvalues -- 0.94392 0.95253 0.95601 0.96895 0.97348 Alpha virt. eigenvalues -- 0.99090 0.99280 1.00359 1.00902 1.01407 Alpha virt. eigenvalues -- 1.01696 1.03657 1.05465 1.08101 1.08877 Alpha virt. eigenvalues -- 1.09115 1.09758 1.10344 1.10806 1.11951 Alpha virt. eigenvalues -- 1.12912 1.13787 1.15552 1.16012 1.16744 Alpha virt. eigenvalues -- 1.18367 1.19115 1.19572 1.20070 1.21296 Alpha virt. eigenvalues -- 1.21950 1.22614 1.23931 1.25956 1.26808 Alpha virt. eigenvalues -- 1.27171 1.27425 1.28278 1.30015 1.30888 Alpha virt. eigenvalues -- 1.32402 1.33126 1.33773 1.34520 1.35005 Alpha virt. eigenvalues -- 1.35843 1.36365 1.36847 1.37362 1.37619 Alpha virt. eigenvalues -- 1.37816 1.38792 1.39649 1.39743 1.41376 Alpha virt. eigenvalues -- 1.42322 1.42688 1.43318 1.44765 1.45953 Alpha virt. eigenvalues -- 1.46381 1.47487 1.48286 1.49680 1.49953 Alpha virt. eigenvalues -- 1.50184 1.51353 1.52153 1.52898 1.53517 Alpha virt. eigenvalues -- 1.54577 1.56329 1.58373 1.59604 1.62017 Alpha virt. eigenvalues -- 1.63001 1.65307 1.65722 1.67545 1.68780 Alpha virt. eigenvalues -- 1.69460 1.72171 1.73985 1.74250 1.75108 Alpha virt. eigenvalues -- 1.75730 1.76558 1.76811 1.78109 1.78756 Alpha virt. eigenvalues -- 1.79661 1.79849 1.80997 1.81382 1.82044 Alpha virt. eigenvalues -- 1.82370 1.83439 1.83650 1.84947 1.85715 Alpha virt. eigenvalues -- 1.86077 1.87140 1.87741 1.88762 1.89613 Alpha virt. eigenvalues -- 1.90790 1.91205 1.92017 1.92447 1.92528 Alpha virt. eigenvalues -- 1.93061 1.93141 1.93577 1.94146 1.95476 Alpha virt. eigenvalues -- 1.95686 1.95970 1.96402 1.97127 1.97517 Alpha virt. eigenvalues -- 1.99297 1.99865 2.01756 2.01767 2.04086 Alpha virt. eigenvalues -- 2.04396 2.05425 2.05836 2.05998 2.07021 Alpha virt. eigenvalues -- 2.08402 2.08673 2.09719 2.10419 2.10536 Alpha virt. eigenvalues -- 2.10852 2.12707 2.13485 2.14073 2.15235 Alpha virt. eigenvalues -- 2.15806 2.17254 2.20071 2.21293 2.21828 Alpha virt. eigenvalues -- 2.22416 2.23369 2.23532 2.25297 2.25689 Alpha virt. eigenvalues -- 2.26609 2.27300 2.28077 2.28552 2.28953 Alpha virt. eigenvalues -- 2.29629 2.30993 2.31472 2.31744 2.32596 Alpha virt. eigenvalues -- 2.33904 2.34402 2.35028 2.35479 2.36261 Alpha virt. eigenvalues -- 2.38236 2.38710 2.39551 2.39742 2.40062 Alpha virt. eigenvalues -- 2.40488 2.42526 2.43481 2.44256 2.45179 Alpha virt. eigenvalues -- 2.46524 2.47929 2.48226 2.49083 2.49442 Alpha virt. eigenvalues -- 2.49999 2.50505 2.51045 2.52542 2.53385 Alpha virt. eigenvalues -- 2.54663 2.56256 2.56841 2.57141 2.58250 Alpha virt. eigenvalues -- 2.58435 2.59185 2.60515 2.61205 2.62066 Alpha virt. eigenvalues -- 2.62508 2.63700 2.63911 2.64796 2.65326 Alpha virt. eigenvalues -- 2.65522 2.67453 2.67805 2.69175 2.69912 Alpha virt. eigenvalues -- 2.70691 2.71995 2.73517 2.74362 2.74625 Alpha virt. eigenvalues -- 2.76582 2.77286 2.78677 2.80233 2.81087 Alpha virt. eigenvalues -- 2.81860 2.82775 2.83394 2.85712 2.87228 Alpha virt. eigenvalues -- 2.88526 2.89868 2.90605 2.92493 2.92927 Alpha virt. eigenvalues -- 2.94768 2.96111 3.00887 3.02449 3.04438 Alpha virt. eigenvalues -- 3.04599 3.05211 3.06428 3.07353 3.11269 Alpha virt. eigenvalues -- 3.13017 3.16429 3.16910 3.18454 3.20297 Alpha virt. eigenvalues -- 3.22038 3.24477 3.25186 3.28531 3.32290 Alpha virt. eigenvalues -- 3.35098 3.35256 3.37599 3.38689 3.44874 Alpha virt. eigenvalues -- 3.46035 3.46619 3.47267 3.48626 3.50256 Alpha virt. eigenvalues -- 3.51281 3.55846 3.57734 3.75430 3.77751 Alpha virt. eigenvalues -- 3.82047 3.93987 4.01197 4.03871 4.04053 Alpha virt. eigenvalues -- 4.07829 4.09473 4.10964 4.13167 4.13865 Alpha virt. eigenvalues -- 4.16724 4.19873 4.22502 4.24452 4.29247 Alpha virt. eigenvalues -- 4.31654 4.36455 4.38249 4.41172 4.42249 Alpha virt. eigenvalues -- 4.43050 4.45335 4.50630 4.61640 4.62589 Alpha virt. eigenvalues -- 4.66013 4.73523 4.83345 4.89061 5.25238 Alpha virt. eigenvalues -- 5.71507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.331360 -0.000060 0.000000 -0.000418 -0.000008 -0.000002 2 F -0.000060 9.101863 0.000000 0.000017 -0.000071 -0.000001 3 F 0.000000 0.000000 9.095553 0.000000 0.000000 0.000000 4 O -0.000418 0.000017 0.000000 8.238277 -0.002419 0.003513 5 N -0.000008 -0.000071 0.000000 -0.002419 6.668472 0.288107 6 N -0.000002 -0.000001 0.000000 0.003513 0.288107 6.795856 7 N 0.000000 0.000000 0.000000 -0.000024 -0.075230 -0.066141 8 N -0.080786 0.000000 0.000000 -0.017802 -0.000003 -0.000027 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109669 0.464966 11 C 0.000000 -0.000055 0.000000 0.000343 0.386482 -0.102466 12 C 0.001313 -0.006409 0.000000 -0.056594 0.253276 -0.048855 13 C 0.001224 0.001397 -0.000028 0.226234 -0.047677 -0.002019 14 C -0.054225 -0.007125 0.000000 -0.041781 0.003343 0.000018 15 C 0.000601 -0.000122 0.000000 -0.005571 -0.000077 0.000000 16 C 0.301665 0.000254 0.000000 -0.009514 0.000103 -0.000033 17 C 0.305573 0.000000 0.000000 -0.000037 0.000000 0.000001 18 C -0.074569 0.000000 0.000000 0.000411 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004101 0.000000 0.000000 0.000087 0.000000 -0.000002 21 C 0.000280 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000040 0.000000 0.000000 -0.000109 0.000000 0.000002 26 C -0.000197 -0.059981 0.003467 -0.046426 -0.003207 -0.000124 27 C 0.000003 0.002825 -0.038528 -0.007491 0.000932 0.000043 28 C 0.000000 -0.000048 0.287527 0.000757 -0.000016 0.000002 29 C 0.000000 0.002825 -0.043461 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042717 0.003238 -0.000061 -0.000007 0.000001 31 C -0.000025 0.279298 0.000108 0.002916 -0.001145 -0.000015 32 H 0.000000 0.000000 0.000000 0.000002 0.005537 -0.048929 33 H 0.000000 0.000102 0.000000 0.000011 -0.043072 0.003751 34 H 0.001190 0.000001 0.000000 0.278523 -0.000493 0.002005 35 H -0.002102 0.016104 0.000000 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0.000000 12 C 0.000005 0.358709 0.368715 0.000407 -0.000067 0.000062 13 C -0.000130 -0.028803 -0.032598 -0.006703 0.004324 -0.008257 14 C 0.000000 0.000830 -0.009581 -0.033479 -0.028989 -0.028339 15 C 0.000001 -0.000122 0.000048 0.382221 0.379588 0.378355 16 C 0.000000 0.000331 0.006414 -0.008586 -0.003122 0.005309 17 C 0.000000 0.000000 -0.000111 -0.000006 -0.000106 0.000001 18 C 0.000000 -0.000010 0.000540 0.000028 -0.000026 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -0.000004 0.000000 0.000000 21 C 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000009 0.000000 0.000000 26 C 0.006000 -0.008897 0.005231 -0.001766 0.000076 0.008006 27 C 0.000247 -0.000189 -0.000085 0.000473 0.000015 0.000305 28 C 0.003323 0.000008 0.000001 0.000000 0.000001 -0.000093 29 C -0.031353 -0.000014 0.000000 -0.000001 0.000000 -0.000017 30 C 0.361460 0.000201 0.000000 0.000004 0.000000 -0.000017 31 C -0.030619 0.000598 0.000134 0.000053 0.000072 0.001661 32 H 0.000000 0.000006 -0.000015 0.000000 0.000000 0.000000 33 H 0.000015 0.001172 -0.000098 0.000000 0.000000 0.000000 34 H 0.000000 0.000023 0.002617 0.000116 -0.000051 -0.000037 35 H 0.000002 0.001046 0.000170 0.005067 -0.003248 -0.003412 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 0.000065 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000075 0.000003 -0.000003 42 H -0.005805 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.563424 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.559814 -0.022901 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.022901 0.554459 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.574870 -0.028526 -0.026912 47 H 0.000000 -0.000001 -0.000003 -0.028526 0.582917 -0.027706 48 H -0.000001 -0.000006 -0.000005 -0.026912 -0.027706 0.576117 Mulliken charges: 1 1 S 0.292870 2 F -0.303004 3 F -0.305816 4 O -0.596113 5 N -0.258483 6 N -0.297192 7 N -0.504262 8 N -0.522002 9 N -0.530919 10 C 0.207993 11 C 0.278531 12 C -0.068022 13 C 0.266582 14 C -0.123887 15 C -0.310476 16 C 0.090601 17 C -0.342931 18 C 0.266911 19 C 0.255667 20 C 0.101608 21 C -0.131943 22 C -0.090675 23 C 0.092550 24 C -0.086815 25 C -0.122333 26 C -0.000891 27 C -0.162568 28 C 0.353384 29 C -0.143600 30 C -0.137781 31 C 0.312119 32 H 0.128566 33 H 0.155093 34 H 0.337993 35 H 0.134140 36 H 0.172075 37 H 0.122244 38 H 0.133516 39 H 0.132959 40 H 0.128552 41 H 0.136112 42 H 0.130977 43 H 0.133431 44 H 0.150163 45 H 0.151166 46 H 0.126799 47 H 0.122075 48 H 0.125035 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.292870 2 F -0.303004 3 F -0.305816 4 O -0.258120 5 N -0.258483 6 N -0.297192 7 N -0.504262 8 N -0.522002 9 N -0.530919 10 C 0.336559 11 C 0.433623 12 C 0.233306 13 C 0.266582 14 C 0.010253 15 C 0.063433 16 C 0.090601 17 C -0.170856 18 C 0.266911 19 C 0.255667 20 C 0.101608 21 C -0.009699 22 C 0.042840 23 C 0.092550 24 C 0.046145 25 C 0.006220 26 C -0.000891 27 C -0.026456 28 C 0.353384 29 C -0.012623 30 C -0.004349 31 C 0.312119 APT charges: 1 1 S -0.190782 2 F -0.650910 3 F -0.664126 4 O -0.929305 5 N -0.328904 6 N -0.309627 7 N -0.640042 8 N -0.749463 9 N -0.615786 10 C 0.294808 11 C 0.396435 12 C 0.313939 13 C 0.675183 14 C 0.009426 15 C 0.012950 16 C 0.495308 17 C -0.040895 18 C 0.129810 19 C 0.515018 20 C 0.371341 21 C -0.207460 22 C 0.089350 23 C -0.162706 24 C 0.109347 25 C -0.221230 26 C -0.035662 27 C -0.144144 28 C 0.682805 29 C -0.092752 30 C -0.042290 31 C 0.530512 32 H 0.062322 33 H 0.103492 34 H 0.545927 35 H 0.016364 36 H 0.125031 37 H 0.054706 38 H 0.055690 39 H 0.054922 40 H 0.083916 41 H 0.132686 42 H 0.076245 43 H 0.075296 44 H 0.027203 45 H 0.002384 46 H 0.016410 47 H -0.015353 48 H -0.017390 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.190782 2 F -0.650910 3 F -0.664126 4 O -0.383378 5 N -0.328904 6 N -0.309627 7 N -0.640042 8 N -0.749463 9 N -0.615786 10 C 0.357130 11 C 0.499927 12 C 0.343526 13 C 0.675183 14 C 0.025790 15 C -0.003384 16 C 0.495308 17 C 0.084137 18 C 0.129810 19 C 0.515018 20 C 0.371341 21 C -0.152753 22 C 0.145040 23 C -0.162706 24 C 0.164269 25 C -0.137314 26 C -0.035662 27 C -0.011458 28 C 0.682805 29 C -0.016506 30 C 0.033006 31 C 0.530512 Electronic spatial extent (au): = 100144.2684 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.1844 Y= 0.7104 Z= -3.0344 Tot= 11.6105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.5982 YY= -194.2697 ZZ= -230.0070 XY= -90.8279 XZ= -84.9457 YZ= -5.5397 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.3601 YY= 13.6886 ZZ= -22.0487 XY= -90.8279 XZ= -84.9457 YZ= -5.5397 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -288.9119 YYY= -5072.0923 ZZZ= -3865.0102 XYY= -944.6084 XXY= -1662.0759 XXZ= -1203.0021 XZZ= -951.8816 YZZ= -1531.3750 YYZ= -1184.0621 XYZ= -525.3565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4050.8814 YYYY= -93320.9830 ZZZZ= -58520.0354 XXXY= -2104.9238 XXXZ= -2722.6756 YYYX= -11138.5531 YYYZ= -26869.5470 ZZZX= -11897.4121 ZZZY= -23557.5502 XXYY= -15982.6904 XXZZ= -10806.2525 YYZZ= -21425.9855 XXYZ= -8355.5602 YYXZ= -4681.2405 ZZXY= -5083.0736 N-N= 3.103061127614D+03 E-N=-1.040694003548D+04 KE= 1.781549128564D+03 Exact polarizability: 412.789 -75.759 258.829 45.981 -97.888 435.168 Approx polarizability: 527.668-106.229 310.930 36.187-103.388 499.119 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.0747 -0.0013 0.0007 0.0013 2.5510 6.0775 Low frequencies --- 13.1820 21.4744 24.0823 Diagonal vibrational polarizability: 84.0887713 92.9775900 110.8530457 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 12.6825 21.2169 23.9914 Red. masses -- 8.6490 3.7750 7.2236 Frc consts -- 0.0008 0.0010 0.0024 IR Inten -- 0.2674 0.1485 0.3040 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.00 0.00 -0.01 0.10 0.05 2 9 0.00 -0.06 -0.04 -0.01 -0.02 -0.01 -0.04 -0.06 -0.13 3 9 0.05 -0.06 0.03 0.03 0.03 0.02 0.09 -0.07 0.08 4 8 0.04 0.05 0.05 0.01 0.00 0.00 -0.04 0.07 0.06 5 7 -0.06 0.11 -0.07 -0.02 0.01 0.00 -0.06 0.02 0.05 6 7 -0.01 0.18 -0.11 -0.02 0.01 0.01 -0.19 0.05 0.22 7 7 -0.17 0.21 -0.13 -0.04 0.03 0.02 0.08 -0.10 0.12 8 7 0.03 0.00 0.04 0.01 -0.02 -0.01 -0.03 0.03 0.00 9 7 -0.08 -0.26 -0.03 -0.02 -0.04 -0.01 0.10 -0.03 -0.16 10 6 -0.08 0.24 -0.15 -0.03 0.03 0.01 -0.10 -0.03 0.26 11 6 -0.16 0.13 -0.08 -0.04 0.01 0.01 0.10 -0.07 -0.01 12 6 -0.01 0.04 -0.01 -0.02 -0.01 0.00 -0.10 0.07 -0.05 13 6 0.03 0.02 0.02 0.00 -0.01 0.00 -0.05 0.04 0.00 14 6 0.04 0.00 0.03 0.01 -0.02 -0.01 -0.04 0.03 0.00 15 6 0.07 -0.02 0.07 0.02 -0.02 -0.01 -0.03 0.01 0.02 16 6 0.04 0.04 0.04 0.00 -0.02 -0.01 -0.03 0.05 0.01 17 6 0.05 0.10 0.06 0.02 0.01 0.00 0.01 0.09 0.04 18 6 0.03 0.03 0.05 0.01 0.01 0.00 -0.01 0.05 0.01 19 6 -0.06 -0.21 -0.02 -0.01 -0.03 -0.01 0.08 -0.02 -0.13 20 6 0.01 -0.02 0.03 0.01 0.01 0.00 0.01 0.03 -0.02 21 6 -0.02 -0.11 0.02 0.11 0.22 0.03 0.04 -0.01 -0.02 22 6 -0.04 -0.16 0.01 0.10 0.21 0.03 0.06 -0.02 -0.05 23 6 -0.03 -0.14 0.00 0.00 -0.01 0.00 0.05 0.00 -0.09 24 6 -0.01 -0.06 0.01 -0.10 -0.22 -0.04 0.02 0.03 -0.10 25 6 0.02 0.00 0.03 -0.09 -0.21 -0.04 0.00 0.05 -0.06 26 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.02 -0.02 0.04 28 6 0.04 -0.06 0.02 0.02 0.02 0.01 0.06 -0.07 0.02 29 6 0.02 -0.10 -0.02 0.01 0.01 0.00 0.06 -0.12 -0.04 30 6 0.01 -0.10 -0.04 0.00 -0.01 0.00 0.02 -0.11 -0.09 31 6 0.01 -0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.06 -0.08 32 1 -0.06 0.30 -0.19 -0.04 0.04 0.01 -0.17 -0.02 0.39 33 1 -0.21 0.09 -0.06 -0.04 0.01 0.01 0.22 -0.11 -0.15 34 1 0.03 0.05 0.05 0.00 0.00 0.00 -0.07 0.07 0.05 35 1 0.03 -0.02 0.01 0.00 -0.03 -0.02 -0.05 0.01 -0.01 36 1 0.05 0.15 0.07 0.02 0.01 0.01 0.02 0.12 0.06 37 1 -0.03 -0.13 0.03 0.20 0.41 0.05 0.04 -0.03 0.01 38 1 -0.06 -0.23 0.00 0.18 0.38 0.05 0.08 -0.05 -0.05 39 1 0.00 -0.04 0.01 -0.18 -0.39 -0.06 0.02 0.05 -0.13 40 1 0.04 0.06 0.04 -0.17 -0.36 -0.06 -0.02 0.08 -0.06 41 1 0.05 0.01 0.05 0.02 0.02 0.01 0.02 0.01 0.09 42 1 0.02 -0.13 -0.03 0.02 0.01 0.01 0.09 -0.16 -0.05 43 1 0.00 -0.13 -0.06 0.00 -0.01 -0.01 0.02 -0.15 -0.14 44 1 -0.05 -0.01 -0.01 -0.02 -0.02 0.00 -0.05 0.09 -0.15 45 1 0.03 0.06 0.00 -0.02 -0.01 0.00 -0.20 0.11 -0.05 46 1 0.08 0.00 0.09 0.03 -0.01 0.00 -0.02 0.03 0.03 47 1 0.08 -0.04 0.08 0.03 -0.03 -0.01 -0.02 0.00 0.04 48 1 0.07 -0.05 0.06 0.03 -0.02 -0.01 -0.03 -0.01 0.02 4 5 6 A A A Frequencies -- 32.6129 35.8390 44.6630 Red. masses -- 8.2629 9.7296 7.6330 Frc consts -- 0.0052 0.0074 0.0090 IR Inten -- 1.9272 1.2072 0.3576 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.07 0.00 -0.05 0.07 0.08 0.06 0.23 0.02 2 9 -0.13 -0.16 -0.02 -0.07 -0.14 -0.05 0.04 -0.01 0.04 3 9 -0.03 0.26 -0.08 0.23 0.27 0.19 -0.03 -0.01 -0.07 4 8 0.05 0.04 -0.08 -0.08 -0.11 0.01 0.02 -0.10 -0.06 5 7 0.01 -0.03 -0.02 -0.01 -0.06 -0.07 -0.03 -0.09 0.05 6 7 -0.07 -0.02 0.08 0.05 -0.09 -0.15 0.03 -0.15 -0.03 7 7 0.11 -0.14 -0.02 -0.02 -0.09 -0.18 -0.15 0.10 0.22 8 7 0.07 -0.01 0.00 -0.08 -0.04 0.02 -0.03 -0.13 -0.07 9 7 -0.15 -0.13 0.13 0.10 0.07 -0.09 0.05 0.12 -0.02 10 6 0.00 -0.08 0.08 0.05 -0.10 -0.22 -0.05 -0.04 0.07 11 6 0.11 -0.11 -0.08 -0.04 -0.07 -0.09 -0.13 0.06 0.20 12 6 -0.01 -0.01 -0.06 -0.01 -0.05 0.00 0.00 -0.13 0.02 13 6 0.01 -0.01 -0.06 -0.05 -0.07 0.01 0.02 -0.09 -0.04 14 6 0.06 -0.07 -0.03 -0.08 -0.02 0.03 0.02 -0.11 -0.07 15 6 0.12 -0.10 0.01 -0.13 -0.02 0.03 0.07 -0.13 -0.04 16 6 0.07 -0.02 -0.01 -0.07 -0.01 0.03 0.00 -0.05 -0.05 17 6 0.08 0.11 0.02 -0.04 0.06 0.07 0.04 0.23 0.03 18 6 0.07 0.05 0.02 -0.06 0.00 0.03 -0.01 0.02 -0.02 19 6 -0.10 -0.09 0.11 0.06 0.05 -0.06 0.03 0.07 -0.02 20 6 0.05 0.04 0.04 -0.04 -0.01 0.01 -0.03 -0.01 -0.02 21 6 -0.01 0.02 0.03 -0.01 -0.04 0.01 -0.03 -0.04 -0.03 22 6 -0.05 -0.02 0.05 0.02 -0.02 -0.01 -0.02 -0.02 -0.03 23 6 -0.04 -0.03 0.08 0.02 0.02 -0.04 0.00 0.02 -0.02 24 6 0.02 0.00 0.10 -0.01 0.03 -0.04 -0.01 0.03 -0.02 25 6 0.06 0.04 0.07 -0.04 0.02 -0.02 -0.02 0.01 -0.02 26 6 -0.04 0.01 -0.06 -0.02 -0.05 0.02 0.02 -0.04 -0.02 27 6 -0.01 0.11 -0.07 0.06 0.06 0.08 0.00 -0.04 -0.05 28 6 -0.06 0.15 -0.06 0.14 0.15 0.12 -0.01 -0.01 -0.04 29 6 -0.12 0.08 -0.04 0.14 0.13 0.09 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.06 0.01 0.03 0.02 0.03 0.03 31 6 -0.11 -0.06 -0.04 -0.01 -0.07 0.00 0.03 -0.01 0.02 32 1 -0.04 -0.08 0.15 0.08 -0.13 -0.29 -0.03 -0.05 0.04 33 1 0.18 -0.14 -0.16 -0.09 -0.05 -0.04 -0.19 0.13 0.30 34 1 0.09 0.04 -0.07 -0.09 -0.09 0.02 0.02 -0.13 -0.08 35 1 0.03 -0.12 -0.05 -0.06 0.00 0.03 0.02 -0.12 -0.11 36 1 0.09 0.17 0.04 -0.02 0.11 0.09 0.06 0.39 0.08 37 1 -0.02 0.02 0.00 -0.02 -0.07 0.04 -0.05 -0.08 -0.02 38 1 -0.09 -0.04 0.04 0.04 -0.04 -0.01 -0.02 -0.03 -0.03 39 1 0.02 0.00 0.12 -0.01 0.06 -0.06 0.00 0.05 -0.03 40 1 0.10 0.06 0.08 -0.06 0.03 -0.02 -0.02 0.02 -0.02 41 1 0.04 0.17 -0.09 0.06 0.08 0.11 -0.01 -0.07 -0.08 42 1 -0.16 0.11 -0.04 0.21 0.20 0.12 -0.01 0.06 0.01 43 1 -0.20 -0.09 -0.01 0.06 0.00 0.00 0.02 0.06 0.06 44 1 0.00 0.00 -0.09 -0.01 -0.05 0.02 -0.01 -0.14 0.05 45 1 -0.05 0.00 -0.06 0.02 -0.04 0.01 0.02 -0.18 0.00 46 1 0.15 -0.06 0.04 -0.15 -0.06 0.03 0.06 -0.12 0.02 47 1 0.14 -0.13 0.01 -0.15 0.01 0.03 0.06 -0.12 -0.07 48 1 0.13 -0.13 0.00 -0.12 -0.03 0.03 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 60.5107 69.4794 77.4083 Red. masses -- 8.4154 5.7471 6.0777 Frc consts -- 0.0182 0.0163 0.0215 IR Inten -- 3.3822 0.1982 0.4659 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.12 0.02 0.00 0.01 0.01 0.06 0.02 0.10 2 9 0.01 0.02 0.06 -0.08 -0.12 -0.07 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.04 0.02 4 8 0.04 0.05 0.04 0.01 0.04 0.00 -0.09 -0.02 -0.06 5 7 0.01 0.05 -0.01 0.08 0.04 0.02 -0.04 0.00 -0.04 6 7 -0.05 0.18 0.11 0.13 -0.09 -0.09 -0.07 -0.03 -0.02 7 7 0.07 -0.07 -0.17 0.05 0.11 0.15 -0.03 0.02 0.05 8 7 -0.02 -0.13 -0.03 0.01 0.03 0.01 0.04 -0.05 -0.05 9 7 0.12 0.33 0.09 0.03 0.11 0.04 -0.09 0.03 0.24 10 6 -0.01 0.11 0.01 0.11 -0.05 -0.01 -0.06 -0.01 0.03 11 6 0.08 -0.10 -0.18 0.03 0.16 0.16 -0.02 0.02 0.00 12 6 0.02 0.03 0.02 0.05 0.07 0.00 -0.05 0.02 -0.07 13 6 0.03 0.03 0.03 0.02 0.06 0.01 -0.07 0.00 -0.05 14 6 0.04 0.01 0.01 0.00 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 0.01 0.00 -0.06 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.01 0.00 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.02 -0.01 -0.02 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.13 -0.04 -0.01 -0.04 -0.01 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.00 0.04 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.20 -0.04 -0.03 -0.07 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.03 -0.06 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.10 -0.02 -0.03 -0.04 -0.01 0.02 -0.03 0.00 23 6 -0.04 -0.07 0.00 -0.02 -0.03 0.00 0.04 -0.04 0.05 24 6 -0.07 -0.17 -0.01 -0.03 -0.07 -0.01 0.08 -0.07 0.06 25 6 -0.09 -0.23 -0.03 -0.03 -0.09 -0.01 0.11 -0.08 0.01 26 6 0.01 0.03 0.03 0.01 0.03 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.02 0.01 0.04 0.09 0.02 -0.05 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.04 0.01 0.02 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.03 0.01 0.04 -0.12 -0.20 -0.09 0.08 0.10 -0.05 31 6 0.00 0.02 0.04 -0.06 -0.09 -0.05 0.00 0.05 -0.07 32 1 -0.05 0.18 0.07 0.14 -0.13 -0.06 -0.07 -0.03 0.06 33 1 0.14 -0.22 -0.30 -0.01 0.27 0.26 -0.01 0.04 -0.01 34 1 0.02 -0.01 0.00 0.01 0.05 0.01 -0.08 -0.03 -0.07 35 1 0.04 -0.01 0.00 0.01 0.12 0.07 -0.08 0.11 0.12 36 1 -0.03 0.03 -0.01 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.18 -0.05 -0.03 -0.05 -0.02 0.04 -0.04 -0.08 38 1 -0.04 -0.05 -0.01 -0.02 -0.02 -0.01 -0.02 -0.01 -0.01 39 1 -0.06 -0.16 0.00 -0.03 -0.07 0.00 0.10 -0.07 0.10 40 1 -0.10 -0.27 -0.04 -0.03 -0.10 -0.02 0.15 -0.10 0.02 41 1 0.01 0.02 0.00 0.09 0.18 0.05 -0.09 -0.08 -0.02 42 1 -0.06 0.00 0.01 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.03 0.01 0.05 -0.19 -0.31 -0.14 0.13 0.15 -0.06 44 1 0.00 0.02 0.04 0.08 0.10 -0.03 -0.04 0.03 -0.10 45 1 0.05 0.04 0.03 0.01 0.08 0.00 -0.09 0.03 -0.07 46 1 0.09 0.03 0.01 -0.06 0.09 -0.04 -0.26 0.05 -0.18 47 1 0.09 -0.01 -0.01 -0.06 0.12 0.04 -0.25 0.13 0.01 48 1 0.09 0.01 0.00 -0.10 0.13 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 92.6781 107.4516 141.7087 Red. masses -- 5.2330 5.7363 6.0096 Frc consts -- 0.0265 0.0390 0.0711 IR Inten -- 0.0879 0.2080 5.0214 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.02 -0.09 0.03 -0.01 0.00 -0.10 -0.05 -0.09 0.01 3 9 0.00 0.07 -0.07 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.05 -0.04 -0.01 -0.01 0.04 5 7 0.13 -0.06 -0.07 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.06 0.13 0.08 -0.03 -0.06 -0.07 0.04 0.00 -0.03 7 7 -0.02 0.14 0.07 0.03 0.05 0.08 0.03 0.06 0.04 8 7 -0.02 0.03 0.03 0.03 0.11 0.12 -0.04 0.09 0.00 9 7 0.02 -0.02 -0.05 0.17 0.07 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.01 -0.04 0.03 0.03 0.04 0.02 11 6 0.08 -0.04 -0.07 0.03 0.08 0.01 0.05 0.03 -0.01 12 6 0.14 -0.09 -0.03 -0.03 0.06 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.09 -0.03 -0.02 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.02 0.02 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.04 0.01 0.08 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.03 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.01 0.02 -0.05 -0.02 0.09 0.03 0.00 -0.10 21 6 -0.01 0.01 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 -0.01 0.01 0.01 -0.03 -0.08 0.07 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.17 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.02 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.04 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.04 -0.06 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.01 0.03 0.00 0.08 0.15 -0.03 0.03 0.06 0.06 30 6 -0.01 -0.01 0.02 0.08 0.14 -0.03 0.02 0.05 0.05 31 6 0.01 -0.06 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.09 0.40 0.28 -0.03 -0.09 0.06 0.01 0.04 0.05 33 1 0.12 -0.17 -0.17 0.06 0.14 0.02 0.06 0.04 -0.01 34 1 0.00 -0.14 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.10 0.07 -0.01 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.04 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.03 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.02 -0.09 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.10 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.09 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.05 -0.09 -0.08 -0.11 -0.12 -0.04 -0.07 0.00 42 1 -0.02 0.08 0.01 0.14 0.23 0.00 0.06 0.12 0.08 43 1 -0.02 0.00 0.05 0.12 0.22 -0.01 0.04 0.08 0.07 44 1 0.12 -0.09 0.03 0.01 0.07 -0.21 0.05 0.04 -0.05 45 1 0.20 -0.09 -0.02 -0.11 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.04 0.09 -0.07 0.25 0.11 -0.10 0.39 47 1 -0.25 0.13 0.04 0.09 -0.12 0.19 0.11 -0.11 0.12 48 1 -0.21 0.05 0.01 0.10 -0.21 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.0820 159.6336 173.8158 Red. masses -- 8.4627 7.9267 7.3770 Frc consts -- 0.1153 0.1190 0.1313 IR Inten -- 8.1515 1.3310 1.9269 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 0.24 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.03 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.09 -0.04 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.05 -0.20 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.13 0.04 11 6 -0.07 -0.08 -0.01 0.06 0.02 -0.03 0.07 -0.06 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.04 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.01 -0.01 -0.01 -0.03 0.02 -0.03 -0.06 -0.04 15 6 -0.02 -0.09 0.09 0.10 -0.11 0.12 0.15 -0.06 -0.06 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.04 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.06 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.04 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.06 -0.06 0.03 24 6 -0.03 -0.11 -0.07 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 0.02 0.01 0.02 26 6 0.00 0.00 -0.03 -0.05 0.00 -0.04 -0.16 0.08 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.05 0.09 28 6 0.01 -0.01 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.19 -0.11 -0.05 -0.09 -0.08 0.02 0.00 0.02 30 6 -0.07 -0.15 -0.09 -0.04 -0.06 -0.09 -0.02 0.04 -0.05 31 6 0.03 0.04 -0.02 -0.01 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.05 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.06 -0.12 -0.05 34 1 0.02 -0.01 -0.04 -0.03 -0.04 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.09 -0.05 -0.07 -0.12 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.14 0.04 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.03 -0.07 0.05 40 1 0.00 0.06 -0.02 -0.02 -0.10 0.01 0.05 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.18 0.05 0.15 42 1 -0.14 -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 0.09 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 -0.08 -0.14 0.22 0.10 -0.08 0.28 0.22 0.05 -0.02 47 1 -0.08 -0.01 0.07 0.10 -0.11 0.09 0.22 -0.16 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.16 -0.05 -0.05 16 17 18 A A A Frequencies -- 188.1812 202.6906 221.8698 Red. masses -- 5.0741 3.8075 1.3849 Frc consts -- 0.1059 0.0922 0.0402 IR Inten -- 1.7355 6.7062 0.1263 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 0.03 -0.19 0.01 0.00 0.01 0.00 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.00 -0.01 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 0.00 -0.07 -0.01 0.16 -0.02 0.00 -0.02 10 6 -0.01 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.00 -0.01 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.01 -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 0.02 0.04 0.00 -0.08 0.01 0.11 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 0.00 0.04 -0.05 0.13 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 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 0.01 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.05 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.02 0.02 -0.01 0.00 0.01 -0.01 33 1 0.17 0.16 -0.10 0.00 -0.01 0.00 -0.03 -0.04 0.01 34 1 -0.08 0.03 0.11 0.03 0.02 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.01 0.00 -0.03 0.06 0.00 0.01 0.03 36 1 0.06 0.16 0.04 -0.11 0.18 0.07 -0.02 -0.09 -0.05 37 1 0.01 0.03 -0.01 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.03 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.02 -0.01 39 1 -0.02 -0.03 0.00 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 0.03 0.00 -0.17 0.05 0.01 0.00 -0.01 -0.02 41 1 -0.06 -0.15 0.01 0.01 0.04 -0.02 -0.03 -0.05 -0.01 42 1 -0.03 0.00 0.08 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 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 0.29 0.30 -0.33 47 1 0.16 -0.16 0.00 0.23 -0.16 0.02 0.29 -0.30 0.43 48 1 -0.23 0.10 -0.09 -0.30 0.20 -0.08 -0.55 -0.01 0.04 19 20 21 A A A Frequencies -- 224.9706 252.5247 273.2562 Red. masses -- 4.6620 6.1583 7.6402 Frc consts -- 0.1390 0.2314 0.3361 IR Inten -- 2.2278 0.1998 1.1882 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 0.02 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.11 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.01 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.04 -0.03 0.16 -0.11 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.02 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 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 0.03 -0.02 0.14 0.08 -0.07 16 6 -0.14 -0.03 0.00 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.03 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.05 -0.06 19 6 -0.06 -0.02 0.03 -0.05 0.00 -0.04 0.14 -0.07 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 -0.05 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.12 -0.06 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.12 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.07 -0.06 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.14 -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 -0.05 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.04 0.03 -0.02 0.16 0.01 -0.17 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 -0.09 0.02 0.17 -0.05 -0.03 0.05 34 1 -0.15 -0.06 0.03 0.07 0.04 0.01 -0.21 -0.07 0.02 35 1 -0.09 -0.04 -0.08 0.04 0.02 0.05 -0.06 0.05 -0.17 36 1 0.14 0.00 0.15 0.06 0.09 0.07 -0.14 -0.09 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.07 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.02 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.15 -0.11 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.20 -0.05 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.03 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.09 -0.11 0.15 -0.16 0.16 0.01 -0.20 48 1 -0.16 0.05 -0.03 0.16 0.07 -0.01 0.28 0.07 -0.07 22 23 24 A A A Frequencies -- 285.0374 288.8674 295.2008 Red. masses -- 5.8575 4.6636 6.1213 Frc consts -- 0.2804 0.2293 0.3143 IR Inten -- 0.2802 0.7227 7.0759 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.09 0.07 -0.02 -0.07 -0.07 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.01 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.04 -0.09 4 8 0.01 0.02 0.00 -0.08 -0.10 -0.05 0.03 0.24 0.28 5 7 0.01 -0.07 -0.03 -0.04 0.18 0.09 0.11 -0.19 -0.02 6 7 0.01 -0.04 -0.02 -0.01 0.12 0.05 0.14 -0.07 -0.01 7 7 -0.05 0.00 0.01 0.12 0.01 -0.04 -0.10 0.02 0.01 8 7 0.06 0.18 0.06 -0.01 -0.03 -0.05 -0.02 -0.02 -0.05 9 7 -0.09 -0.11 -0.07 0.00 -0.07 0.00 0.04 -0.04 0.02 10 6 -0.03 0.00 0.01 0.08 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.02 -0.06 -0.02 0.05 0.14 0.05 -0.02 -0.16 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.02 13 6 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.03 0.05 14 6 0.00 0.02 0.00 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.10 0.11 -0.11 -0.11 -0.17 0.12 -0.15 -0.11 0.10 16 6 0.00 0.03 0.02 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.10 0.15 0.10 0.05 0.19 0.02 0.01 0.11 -0.03 18 6 0.07 0.13 0.04 0.02 0.07 -0.01 0.00 0.03 -0.03 19 6 0.03 0.20 0.02 0.04 0.06 0.04 0.03 0.00 0.05 20 6 -0.03 -0.11 -0.04 -0.01 -0.04 -0.03 0.01 -0.01 -0.03 21 6 -0.11 -0.18 -0.06 -0.02 -0.08 -0.03 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.05 0.22 0.02 0.05 0.07 0.03 0.03 0.01 0.04 24 6 -0.01 0.00 0.00 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.19 -0.06 -0.01 -0.08 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.04 -0.01 0.03 0.05 0.02 0.03 0.02 0.01 28 6 -0.01 -0.02 -0.01 0.01 0.02 0.01 0.01 0.01 -0.01 29 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 31 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 -0.01 -0.02 32 1 -0.04 0.04 0.03 0.11 -0.10 -0.08 0.00 0.21 0.02 33 1 -0.03 -0.09 -0.03 0.06 0.20 0.07 -0.08 -0.25 0.00 34 1 0.03 0.07 0.04 -0.10 -0.10 -0.05 -0.09 0.16 0.22 35 1 0.00 0.02 0.00 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.13 0.12 0.12 0.07 0.31 0.06 0.01 0.18 -0.01 37 1 -0.17 -0.29 -0.11 -0.05 -0.14 -0.04 0.00 -0.05 -0.04 38 1 -0.04 0.05 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.03 0.02 0.02 -0.03 0.03 40 1 -0.11 -0.29 -0.07 -0.01 -0.13 -0.01 0.05 -0.06 0.01 41 1 -0.03 -0.05 -0.02 0.04 0.06 0.02 0.04 0.04 0.02 42 1 0.01 0.02 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.01 0.00 -0.01 -0.04 -0.01 0.03 0.10 0.19 -0.01 45 1 -0.01 -0.01 -0.01 0.02 0.02 0.02 -0.12 0.06 0.02 46 1 0.05 0.07 -0.04 -0.05 -0.09 0.06 -0.15 -0.12 0.06 47 1 0.05 0.12 -0.34 -0.04 -0.19 0.39 -0.14 -0.07 0.32 48 1 0.30 0.24 -0.07 -0.34 -0.34 0.07 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 315.9716 341.6829 377.6388 Red. masses -- 7.3922 8.5744 4.0986 Frc consts -- 0.4348 0.5898 0.3444 IR Inten -- 5.4692 5.3564 5.5595 Atom AN X Y Z X Y Z X Y Z 1 16 -0.17 -0.01 0.06 0.08 -0.02 0.00 0.01 0.06 0.07 2 9 0.03 -0.07 0.13 0.18 -0.20 0.28 0.00 0.06 0.00 3 9 0.06 -0.09 0.14 0.08 -0.07 0.06 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.14 0.02 -0.01 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.03 -0.02 -0.02 0.12 0.00 0.06 0.08 0.06 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.01 0.02 0.14 0.04 9 7 0.06 -0.04 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.01 -0.02 -0.09 0.05 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.16 -0.19 16 6 -0.11 0.01 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.06 0.04 0.03 -0.03 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.02 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.07 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 -0.01 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.02 0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.03 0.00 0.03 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.02 0.00 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.00 0.01 0.02 -0.09 -0.04 -0.06 -0.01 32 1 -0.02 -0.03 0.02 0.06 0.15 -0.05 0.10 0.05 -0.09 33 1 0.02 0.02 -0.02 -0.09 -0.16 0.07 -0.05 -0.01 0.10 34 1 0.47 0.19 -0.24 -0.12 0.20 -0.10 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 -0.01 0.00 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.05 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 0.00 -0.01 40 1 0.10 -0.05 0.01 -0.11 0.06 0.02 -0.05 -0.04 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.04 0.08 0.02 42 1 -0.03 0.03 -0.01 0.03 0.02 -0.07 0.00 0.06 0.02 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.30 0.06 0.09 0.11 -0.36 45 1 0.12 -0.13 -0.03 -0.16 0.02 -0.04 -0.33 0.16 -0.10 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.10 -0.23 -0.29 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.06 -0.03 0.15 -0.09 0.01 -0.09 -0.06 -0.17 28 29 30 A A A Frequencies -- 389.3442 396.5543 404.1103 Red. masses -- 4.6023 2.8626 5.8507 Frc consts -- 0.4110 0.2652 0.5629 IR Inten -- 3.9552 5.3956 7.6115 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 0.02 0.02 0.01 0.01 0.00 -0.01 2 9 0.05 0.10 0.03 0.03 0.04 0.02 0.09 -0.05 0.01 3 9 -0.05 -0.10 0.00 -0.03 -0.01 -0.09 0.04 -0.11 0.20 4 8 0.02 -0.06 -0.03 -0.03 0.09 -0.01 -0.01 -0.06 0.26 5 7 0.01 -0.03 0.05 -0.02 0.03 -0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 -0.04 0.00 -0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 0.04 0.01 0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 0.02 0.03 0.00 0.00 0.02 0.03 9 7 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 -0.01 -0.02 0.02 -0.01 -0.03 0.01 11 6 -0.04 -0.04 0.03 0.04 0.05 -0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 0.03 -0.06 0.15 0.05 -0.08 0.08 13 6 0.04 -0.01 0.00 -0.06 0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.09 0.07 -0.04 -0.03 -0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.09 -0.02 -0.03 -0.04 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 0.00 0.01 17 6 0.00 0.09 0.03 0.00 -0.04 -0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 -0.01 0.01 0.01 0.02 0.00 -0.01 21 6 0.01 0.01 -0.03 -0.01 0.00 0.02 0.01 0.01 -0.01 22 6 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.01 -0.01 0.00 0.00 0.02 0.01 0.00 25 6 0.03 0.01 -0.01 -0.02 0.00 0.01 0.01 -0.02 -0.01 26 6 -0.04 -0.09 -0.03 -0.03 -0.02 -0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 0.01 -0.04 0.03 -0.09 0.10 -0.16 28 6 0.07 0.15 0.04 0.07 0.04 0.06 -0.10 0.14 -0.15 29 6 0.09 0.18 0.06 0.10 0.08 0.08 -0.06 0.16 -0.21 30 6 -0.11 -0.17 -0.05 -0.04 -0.12 -0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.18 -0.06 -0.06 -0.10 -0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 -0.02 -0.06 0.06 -0.02 -0.07 0.03 33 1 -0.08 -0.08 0.04 0.09 0.09 -0.06 0.05 0.08 -0.04 34 1 0.04 -0.05 -0.03 0.02 0.10 0.00 -0.23 -0.11 0.20 35 1 0.05 0.13 0.09 -0.06 -0.06 -0.02 0.05 0.01 0.00 36 1 0.00 0.18 0.05 0.00 -0.08 -0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.00 -0.01 0.03 0.02 0.04 -0.03 38 1 -0.01 0.05 -0.01 0.00 -0.03 0.01 -0.03 -0.03 -0.01 39 1 0.02 0.00 0.02 -0.01 0.00 -0.01 0.03 0.02 0.02 40 1 0.06 0.02 0.00 -0.03 -0.01 0.00 0.01 -0.04 -0.01 41 1 0.03 0.04 -0.02 -0.03 -0.07 0.07 -0.01 0.08 -0.31 42 1 0.14 0.31 0.10 0.18 0.16 0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.22 -0.05 -0.05 -0.17 -0.10 -0.15 0.00 0.00 44 1 0.11 0.08 -0.39 -0.15 -0.12 0.56 -0.09 -0.16 0.30 45 1 -0.31 0.17 -0.11 0.46 -0.27 0.13 0.31 -0.19 0.07 46 1 0.07 0.15 0.13 -0.02 -0.04 -0.02 -0.02 -0.03 -0.04 47 1 0.07 0.09 0.06 -0.02 -0.03 -0.06 -0.02 0.01 0.00 48 1 0.09 0.11 0.09 0.01 -0.02 -0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.3643 437.9182 464.1647 Red. masses -- 2.9868 5.5400 12.8393 Frc consts -- 0.2949 0.6260 1.6298 IR Inten -- 0.1096 1.6814 1.7318 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.00 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.11 0.26 3 9 0.00 0.00 -0.01 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.03 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.05 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.01 -0.01 -0.02 0.01 0.03 0.02 -0.03 -0.03 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.08 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.07 0.10 0.01 0.03 0.00 17 6 0.00 0.02 0.00 -0.15 0.07 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.01 19 6 0.01 0.01 0.00 -0.16 -0.07 0.07 -0.02 -0.03 -0.01 20 6 0.00 0.00 0.00 0.06 -0.15 -0.11 -0.01 -0.04 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 0.00 0.00 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.02 0.02 0.01 0.02 0.00 25 6 -0.09 -0.19 -0.03 0.16 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.07 -0.08 27 6 0.00 0.00 0.00 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 0.01 0.01 -0.04 -0.01 0.06 -0.04 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.04 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.10 0.20 0.08 -0.21 -0.08 0.09 35 1 0.00 0.01 0.01 -0.05 -0.17 0.15 0.02 0.02 -0.02 36 1 0.00 -0.01 0.00 -0.29 0.09 0.02 0.00 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.24 0.01 0.02 0.01 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 0.05 0.01 40 1 -0.19 -0.39 -0.06 0.26 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.01 0.02 0.07 0.06 -0.15 0.08 -0.01 42 1 0.00 -0.01 0.01 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.04 -0.09 44 1 0.01 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.02 0.01 -0.01 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.01 0.01 0.02 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.01 0.00 0.01 -0.05 0.00 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.03 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 473.2562 480.4093 535.9062 Red. masses -- 5.4036 3.4520 7.0909 Frc consts -- 0.7131 0.4694 1.1999 IR Inten -- 3.3337 2.5899 10.5065 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.14 -0.05 0.06 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.04 3 9 0.03 -0.01 -0.02 0.00 -0.01 -0.01 0.04 -0.02 0.00 4 8 0.00 0.01 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.03 9 7 -0.05 -0.10 -0.04 -0.01 -0.02 -0.02 0.20 -0.13 0.17 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.03 -0.03 0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.03 -0.01 -0.04 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 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 0.07 -0.02 0.01 0.04 -0.10 0.06 -0.04 19 6 0.08 0.29 0.08 0.00 0.06 0.02 0.15 -0.09 0.20 20 6 0.16 0.25 0.01 0.04 0.04 0.00 -0.16 0.10 -0.15 21 6 0.04 0.03 -0.04 0.02 0.01 -0.02 -0.08 0.07 -0.19 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.20 23 6 0.03 0.08 0.01 0.00 0.01 0.00 0.06 -0.04 0.05 24 6 -0.04 -0.19 -0.03 0.00 -0.04 -0.01 -0.16 0.08 -0.04 25 6 0.07 0.02 -0.03 0.03 0.00 -0.01 -0.17 0.10 -0.07 26 6 -0.06 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.05 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.06 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.06 29 6 -0.01 -0.04 -0.03 0.05 0.08 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.04 0.07 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.04 0.06 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.01 -0.02 34 1 0.06 0.04 0.01 -0.02 -0.09 -0.07 0.23 0.27 0.12 35 1 -0.01 -0.01 0.14 0.01 -0.04 0.00 -0.06 -0.04 0.07 36 1 -0.15 -0.09 -0.05 -0.07 -0.02 0.00 -0.07 -0.05 0.04 37 1 -0.05 -0.12 -0.10 0.00 -0.02 -0.04 -0.05 0.06 -0.12 38 1 -0.21 -0.38 -0.09 -0.04 -0.07 -0.02 -0.21 0.14 -0.22 39 1 -0.14 -0.43 -0.03 -0.01 -0.09 0.01 -0.21 0.13 -0.21 40 1 0.02 -0.14 -0.05 0.03 -0.03 -0.02 -0.11 0.06 -0.06 41 1 0.08 0.17 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.12 42 1 -0.01 -0.02 -0.02 0.01 0.02 0.00 -0.12 0.09 -0.02 43 1 0.11 0.17 0.04 -0.28 -0.49 -0.18 -0.03 -0.04 0.16 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.00 -0.14 0.15 0.03 -0.05 0.10 0.07 46 1 0.01 0.05 0.03 -0.03 -0.07 -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 0.10 0.06 -0.07 -0.05 -0.01 0.02 0.03 0.02 37 38 39 A A A Frequencies -- 541.9844 568.3318 568.6029 Red. masses -- 4.6309 4.1953 5.1735 Frc consts -- 0.8015 0.7984 0.9855 IR Inten -- 19.5657 6.8643 0.5309 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.04 0.03 0.02 -0.01 -0.02 0.03 -0.01 0.00 2 9 0.00 -0.05 0.11 -0.02 0.00 -0.04 -0.02 0.01 -0.05 3 9 -0.08 0.05 -0.03 -0.01 -0.03 0.02 -0.01 -0.03 0.03 4 8 0.04 -0.03 0.14 -0.02 0.06 0.02 -0.02 0.07 0.02 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.01 0.02 0.02 0.00 0.03 0.03 0.00 0.03 0.04 7 7 0.00 -0.01 -0.01 0.02 -0.01 -0.01 0.01 -0.01 -0.02 8 7 -0.03 -0.02 0.02 -0.01 0.01 0.02 -0.02 -0.02 -0.02 9 7 0.05 -0.05 0.04 -0.07 -0.05 0.04 0.05 0.01 -0.09 10 6 0.00 -0.01 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.01 11 6 -0.02 0.02 0.02 -0.01 0.02 0.03 -0.01 0.02 0.03 12 6 0.06 -0.08 -0.10 0.03 -0.09 -0.09 0.04 -0.10 -0.10 13 6 0.06 -0.02 -0.09 -0.04 -0.04 -0.09 -0.03 -0.03 -0.11 14 6 0.09 0.02 -0.03 -0.07 0.01 0.00 -0.08 0.04 -0.03 15 6 0.01 0.01 -0.01 0.01 0.02 0.00 0.01 0.03 0.01 16 6 0.03 0.07 0.01 0.00 0.05 0.02 -0.01 0.04 -0.01 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.00 0.00 0.00 18 6 -0.05 -0.01 0.00 -0.03 -0.05 0.00 -0.01 -0.01 0.00 19 6 0.05 0.01 0.07 0.21 0.13 -0.15 -0.26 0.04 0.28 20 6 -0.04 0.03 -0.04 0.00 -0.08 -0.05 -0.03 0.03 0.08 21 6 -0.02 0.03 -0.05 0.05 0.04 -0.02 -0.03 0.00 0.07 22 6 -0.02 0.00 -0.06 -0.06 -0.02 0.08 0.09 -0.02 -0.11 23 6 0.01 -0.02 0.01 -0.10 -0.10 0.04 0.08 0.01 -0.09 24 6 -0.05 0.01 -0.02 -0.08 -0.01 0.06 0.12 -0.03 -0.11 25 6 -0.04 0.04 -0.02 0.05 0.04 -0.02 -0.03 -0.01 0.06 26 6 -0.08 0.06 -0.11 0.00 -0.10 -0.05 0.01 -0.10 -0.06 27 6 -0.01 -0.03 0.10 0.03 -0.04 -0.03 0.04 -0.05 -0.03 28 6 0.04 -0.02 0.13 0.08 0.15 0.05 0.07 0.13 0.05 29 6 0.08 -0.07 0.04 -0.06 -0.03 0.02 -0.07 -0.03 0.04 30 6 -0.04 0.09 -0.19 -0.01 0.00 0.06 -0.02 0.00 0.07 31 6 -0.07 0.14 -0.14 0.07 0.07 0.07 0.06 0.06 0.07 32 1 0.01 -0.02 -0.02 0.03 -0.01 -0.03 0.03 -0.01 -0.03 33 1 -0.03 0.03 0.05 -0.02 0.06 0.06 -0.02 0.06 0.07 34 1 -0.30 -0.29 -0.05 0.08 0.32 0.17 0.02 0.25 0.12 35 1 0.11 0.04 -0.05 -0.08 0.01 0.01 -0.08 0.05 -0.02 36 1 -0.03 0.05 0.05 -0.03 0.07 0.03 0.00 0.04 0.01 37 1 0.00 0.03 -0.03 0.12 0.24 -0.07 -0.02 -0.09 0.17 38 1 -0.07 0.02 -0.07 -0.05 0.17 0.09 0.19 -0.12 -0.10 39 1 -0.06 0.02 -0.06 0.02 0.12 0.16 0.07 -0.04 -0.21 40 1 -0.02 0.03 -0.02 0.20 0.19 0.01 -0.17 0.01 0.03 41 1 -0.13 -0.08 0.25 -0.02 -0.16 -0.10 0.00 -0.15 -0.09 42 1 0.27 -0.26 0.00 -0.24 -0.25 -0.06 -0.24 -0.22 -0.04 43 1 0.05 0.05 -0.41 -0.13 -0.15 0.05 -0.13 -0.14 0.07 44 1 0.03 -0.11 -0.06 -0.03 -0.09 0.08 -0.02 -0.10 0.09 45 1 0.07 -0.16 -0.13 0.13 -0.23 -0.12 0.15 -0.27 -0.14 46 1 -0.02 -0.05 -0.06 0.04 0.10 0.06 0.05 0.12 0.12 47 1 -0.02 0.07 0.05 0.04 -0.05 -0.08 0.05 -0.04 -0.03 48 1 -0.04 0.00 -0.01 0.07 0.04 0.01 0.08 -0.02 0.00 40 41 42 A A A Frequencies -- 569.8101 582.2226 597.4867 Red. masses -- 4.4660 4.4916 1.3070 Frc consts -- 0.8543 0.8971 0.2749 IR Inten -- 14.1763 4.4491 190.7110 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.00 0.02 -0.02 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.01 0.02 0.03 0.00 0.00 0.05 0.00 0.01 0.00 4 8 -0.04 -0.01 -0.01 -0.05 0.03 0.01 -0.01 -0.06 0.01 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.02 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.04 0.01 0.02 -0.11 -0.05 0.05 0.01 0.00 -0.01 9 7 -0.03 -0.08 -0.05 0.00 0.06 0.02 0.00 0.00 0.00 10 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.04 0.03 0.03 -0.03 -0.06 0.03 -0.02 -0.02 13 6 0.03 0.07 -0.02 0.03 0.06 -0.12 0.03 0.00 -0.01 14 6 0.05 0.04 -0.11 0.01 0.08 -0.14 -0.01 0.02 -0.02 15 6 -0.01 -0.06 -0.06 -0.01 -0.03 -0.04 0.00 0.01 0.02 16 6 0.03 0.12 -0.01 0.01 0.12 -0.02 0.00 -0.06 -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 -0.08 0.00 -0.09 -0.03 0.07 0.01 0.01 -0.01 19 6 0.02 0.26 0.13 -0.02 -0.15 -0.10 0.00 0.01 0.00 20 6 -0.06 -0.11 0.01 0.09 0.10 -0.01 0.00 -0.01 0.00 21 6 0.03 0.06 0.04 0.05 -0.03 -0.03 0.00 0.00 0.01 22 6 0.02 -0.05 -0.04 -0.02 -0.01 0.06 0.00 0.00 0.00 23 6 -0.06 -0.17 -0.06 0.04 0.15 0.06 0.00 -0.01 0.00 24 6 0.03 -0.06 -0.04 -0.03 0.01 0.04 0.00 0.00 0.00 25 6 0.03 0.07 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.02 0.11 0.04 -0.04 0.02 0.05 0.00 27 6 0.04 0.01 0.00 0.09 -0.02 -0.01 0.01 0.00 0.01 28 6 -0.09 -0.15 -0.05 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.00 0.05 0.04 -0.04 0.04 0.09 0.02 0.02 0.01 30 6 -0.02 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.10 -0.01 -0.01 -0.05 0.02 -0.02 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 0.00 -0.04 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 34 1 -0.12 -0.10 -0.07 -0.12 0.09 0.02 0.33 0.76 0.50 35 1 0.05 0.01 -0.15 0.00 0.06 -0.16 -0.01 0.02 0.01 36 1 -0.03 0.12 0.07 -0.17 0.15 0.09 0.02 -0.04 -0.01 37 1 0.16 0.30 0.11 -0.10 -0.27 -0.12 0.01 0.01 0.01 38 1 0.17 0.15 0.00 -0.19 -0.24 0.02 0.01 0.01 0.01 39 1 0.12 0.17 -0.04 -0.12 -0.25 0.07 0.01 0.01 0.00 40 1 0.11 0.34 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.13 0.03 0.14 0.04 -0.01 0.02 0.03 0.03 42 1 0.12 0.31 0.13 0.01 0.20 0.15 0.10 0.07 0.04 43 1 0.05 0.13 0.11 -0.04 0.06 0.13 0.01 0.01 -0.06 44 1 0.00 0.05 0.04 -0.01 -0.02 0.10 0.02 -0.05 -0.04 45 1 0.01 0.03 0.03 0.12 -0.18 -0.10 0.00 -0.01 -0.02 46 1 -0.05 -0.11 -0.06 -0.01 -0.02 0.03 0.01 0.04 0.07 47 1 -0.04 0.02 0.06 -0.01 0.01 0.08 0.00 0.01 0.04 48 1 -0.07 -0.15 -0.08 -0.03 -0.18 -0.08 0.00 -0.05 0.00 43 44 45 A A A Frequencies -- 625.8201 636.2671 646.4403 Red. masses -- 3.6755 5.1262 4.6911 Frc consts -- 0.8481 1.2227 1.1550 IR Inten -- 10.4406 10.0791 10.1164 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.15 -0.04 -0.01 -0.06 0.02 0.04 2 9 0.00 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.03 0.01 -0.03 0.02 4 8 -0.06 -0.04 -0.01 0.09 -0.06 -0.03 -0.08 -0.04 0.00 5 7 -0.01 0.01 0.02 -0.03 0.05 0.04 -0.04 0.08 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.05 -0.06 0.03 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.04 -0.01 -0.16 0.07 -0.02 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.00 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.08 -0.08 12 6 -0.03 0.04 0.06 -0.04 0.07 0.11 0.01 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.03 0.11 0.06 0.12 -0.05 14 6 0.10 -0.06 0.01 -0.06 0.07 -0.10 0.19 0.06 -0.07 15 6 0.01 -0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.14 0.25 0.11 -0.14 0.07 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 0.00 -0.03 0.00 18 6 -0.02 -0.18 -0.08 -0.08 -0.03 -0.01 0.03 0.11 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 0.03 20 6 0.01 0.05 0.02 0.02 0.00 0.01 0.00 -0.01 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.02 -0.04 -0.02 22 6 -0.03 -0.02 -0.04 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.06 0.00 0.00 0.01 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.01 0.01 -0.03 0.04 -0.01 25 6 0.00 0.03 0.03 0.02 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.03 0.01 -0.09 -0.04 0.06 0.04 -0.03 -0.08 27 6 -0.03 -0.01 -0.01 -0.12 0.00 0.00 0.05 -0.11 -0.04 28 6 0.04 0.07 0.02 0.08 0.15 0.05 0.10 0.15 0.07 29 6 -0.01 -0.03 -0.03 0.03 -0.07 -0.11 -0.10 -0.07 0.05 30 6 0.03 0.02 0.01 0.11 0.03 -0.03 -0.04 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.05 -0.03 -0.06 -0.08 -0.05 32 1 0.00 0.01 0.01 -0.02 0.01 0.03 -0.03 0.02 0.02 33 1 0.03 -0.05 -0.05 0.09 -0.12 -0.15 0.10 -0.23 -0.23 34 1 0.17 0.37 0.24 0.30 0.25 0.18 -0.15 0.04 0.03 35 1 0.07 -0.11 -0.03 0.03 0.15 -0.22 0.14 0.01 -0.02 36 1 0.19 0.40 0.15 -0.15 0.14 0.05 -0.03 -0.28 -0.07 37 1 -0.09 -0.09 0.00 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 0.02 0.11 0.04 39 1 -0.09 -0.18 -0.06 0.01 -0.04 0.04 0.01 0.11 0.02 40 1 -0.08 -0.09 0.01 0.02 -0.03 0.00 0.02 0.05 -0.05 41 1 -0.05 -0.05 -0.03 -0.16 -0.07 -0.02 0.00 -0.19 -0.06 42 1 -0.07 -0.12 -0.06 -0.03 -0.26 -0.18 -0.20 -0.24 -0.01 43 1 0.02 0.00 0.01 0.13 0.03 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.05 0.08 0.01 0.04 -0.09 -0.03 0.10 0.17 45 1 -0.01 0.06 0.07 -0.16 0.23 0.14 0.07 -0.04 0.02 46 1 -0.06 -0.19 -0.24 0.02 0.07 0.10 -0.09 -0.16 -0.02 47 1 -0.07 0.04 -0.10 0.03 -0.05 0.05 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 0.00 -0.17 -0.07 -0.12 -0.17 -0.04 46 47 48 A A A Frequencies -- 659.5416 666.9972 693.5801 Red. masses -- 7.1707 4.1648 3.6373 Frc consts -- 1.8378 1.0917 1.0309 IR Inten -- 1.6961 28.4187 33.7118 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.02 0.00 -0.01 5 7 0.03 -0.05 -0.06 -0.13 0.15 0.19 0.04 -0.05 -0.05 6 7 -0.03 0.04 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 0.01 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.17 -0.18 11 6 -0.03 0.04 0.04 0.11 -0.12 -0.12 0.03 -0.07 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.03 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.05 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 -0.01 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.01 0.00 17 6 0.05 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.15 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.03 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 -0.01 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.09 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.02 0.00 -0.03 -0.04 -0.01 0.01 0.02 27 6 -0.02 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -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 0.04 -0.02 0.01 31 6 0.01 0.01 0.02 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.30 -0.51 -0.55 33 1 -0.09 0.13 0.14 0.33 -0.38 -0.46 0.10 -0.23 -0.23 34 1 0.03 0.03 0.02 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.08 -0.02 0.06 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.07 0.01 -0.01 -0.03 -0.01 37 1 0.28 -0.13 -0.04 0.02 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.26 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.00 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.09 0.04 -0.03 0.00 -0.01 42 1 0.02 0.03 -0.02 0.07 0.11 0.06 0.01 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.04 -0.02 0.02 44 1 0.02 0.02 0.00 -0.14 -0.16 -0.04 0.03 0.02 0.01 45 1 0.03 0.03 0.01 -0.14 -0.17 -0.06 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.03 -0.01 47 1 -0.01 0.00 -0.05 0.04 -0.10 -0.14 -0.01 0.02 0.03 48 1 0.00 0.05 0.01 0.08 0.13 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.1525 710.7486 721.0026 Red. masses -- 5.6580 5.6347 4.9953 Frc consts -- 1.6342 1.6771 1.5300 IR Inten -- 14.4534 23.8537 12.8447 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.05 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.02 6 7 0.03 -0.02 -0.03 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.02 0.01 0.01 0.01 0.04 0.02 -0.01 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 -0.01 0.03 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.03 0.10 -0.04 -0.15 -0.10 13 6 -0.02 0.00 -0.04 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.07 -0.05 0.17 0.10 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.06 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.08 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.06 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.05 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 0.00 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.13 0.01 0.04 31 6 0.04 0.03 0.07 -0.06 -0.02 -0.12 -0.13 -0.23 -0.05 32 1 -0.03 0.07 0.06 0.03 -0.06 -0.05 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 0.04 0.19 0.10 0.22 0.09 0.10 -0.05 -0.07 -0.05 35 1 0.06 -0.03 -0.08 -0.08 -0.06 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.13 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.18 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.01 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.23 -0.36 -0.17 42 1 0.06 0.01 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.10 -0.17 0.02 -0.19 0.26 -0.06 0.28 0.26 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.16 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.16 -0.11 -0.15 -0.11 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.24 0.06 -0.16 -0.13 48 1 -0.04 0.04 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.2101 759.8872 772.8847 Red. masses -- 1.9943 4.8270 5.2793 Frc consts -- 0.6369 1.6422 1.8580 IR Inten -- 12.7618 23.6477 44.6755 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.01 0.00 -0.01 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 0.20 -0.07 -0.11 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 0.11 -0.03 -0.09 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 -0.03 0.03 0.01 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 0.08 0.06 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 -0.01 -0.04 -0.01 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 -0.04 -0.02 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 -0.02 0.02 0.01 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 -0.03 -0.02 0.01 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 -0.03 0.00 -0.02 12 6 0.02 0.00 -0.01 0.33 0.19 -0.03 0.18 -0.03 -0.13 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.01 0.03 -0.01 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 0.02 -0.01 0.02 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 -0.02 -0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.08 -0.04 0.00 0.01 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 0.04 0.06 0.03 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.00 -0.07 -0.02 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 0.01 0.01 0.01 20 6 0.06 0.12 0.02 0.01 -0.02 0.01 0.04 0.05 0.02 21 6 -0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.03 -0.01 0.02 22 6 0.03 0.07 0.01 -0.03 0.00 0.00 0.00 0.03 0.02 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 -0.03 -0.04 -0.02 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 0.02 0.03 -0.02 25 6 -0.03 -0.07 -0.01 0.01 0.01 -0.03 0.00 -0.01 -0.03 26 6 0.00 0.00 0.00 0.05 -0.03 -0.03 -0.14 0.11 0.09 27 6 0.00 0.00 0.00 0.07 -0.04 -0.02 -0.25 0.12 0.05 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 -0.07 -0.02 0.12 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 -0.05 0.00 0.10 31 6 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.03 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 -0.04 0.01 0.01 33 1 -0.01 -0.01 -0.01 -0.14 -0.15 -0.08 -0.02 -0.10 -0.08 34 1 -0.04 -0.04 -0.03 -0.03 -0.04 -0.02 -0.08 0.06 0.03 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 0.00 -0.05 -0.01 36 1 0.18 0.79 0.29 0.04 0.00 0.01 -0.07 -0.34 -0.13 37 1 -0.11 -0.24 -0.03 -0.03 0.06 -0.02 -0.09 -0.10 -0.02 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 40 1 -0.09 -0.20 -0.03 -0.02 0.05 -0.04 -0.09 -0.12 -0.05 41 1 0.00 0.01 -0.01 0.12 -0.02 -0.08 -0.43 0.06 0.26 42 1 0.01 0.00 -0.01 0.07 -0.04 -0.05 -0.17 0.09 0.14 43 1 0.02 -0.01 0.00 0.04 -0.03 -0.07 -0.07 0.03 0.19 44 1 0.01 0.00 0.01 0.31 0.21 0.06 0.16 -0.06 -0.11 45 1 0.03 -0.02 -0.02 0.35 0.15 -0.04 0.13 -0.07 -0.15 46 1 0.00 0.01 0.03 0.07 0.08 0.02 -0.02 -0.08 -0.07 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 -0.02 0.02 0.00 48 1 0.00 -0.04 -0.01 0.11 0.01 -0.03 -0.04 0.01 0.00 55 56 57 A A A Frequencies -- 773.5333 779.8033 788.7721 Red. masses -- 2.4145 4.7743 3.5198 Frc consts -- 0.8512 1.7105 1.2903 IR Inten -- 47.8872 9.3578 9.7539 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.04 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.02 -0.01 -0.02 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.01 0.01 0.01 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.02 0.02 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.01 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 0.01 -0.03 -0.02 0.04 0.03 -0.04 0.16 -0.07 0.03 9 7 -0.02 0.03 -0.02 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.05 -0.01 -0.03 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 -0.02 0.01 14 6 0.00 -0.01 0.01 0.03 -0.08 0.11 -0.16 0.13 -0.15 15 6 0.00 0.00 0.00 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 0.02 0.01 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.07 -0.13 -0.07 -0.05 0.11 -0.02 -0.08 0.04 0.02 18 6 0.01 0.15 0.03 -0.09 -0.01 -0.13 -0.06 0.00 0.04 19 6 -0.03 -0.02 -0.03 -0.07 0.06 -0.07 -0.01 0.02 -0.02 20 6 -0.08 -0.10 -0.04 -0.08 0.12 -0.09 -0.01 0.04 -0.02 21 6 0.06 0.02 -0.03 0.19 -0.08 -0.10 0.04 -0.02 -0.05 22 6 0.01 -0.07 -0.04 0.16 -0.03 -0.08 0.03 0.01 -0.04 23 6 0.06 0.09 0.03 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.03 -0.06 0.04 -0.05 0.03 0.17 -0.01 0.02 0.04 25 6 0.00 0.02 0.06 -0.07 -0.01 0.21 0.00 -0.01 0.03 26 6 -0.03 0.03 0.02 0.04 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.05 0.03 0.01 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.01 0.00 0.03 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.01 0.00 0.02 0.02 -0.01 0.00 -0.02 0.02 0.00 31 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 33 1 0.00 -0.02 -0.02 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.01 0.00 0.00 -0.04 0.01 -0.01 0.09 -0.18 -0.05 35 1 -0.01 -0.01 0.02 -0.01 -0.15 0.08 -0.14 0.24 0.07 36 1 0.17 0.74 0.27 -0.13 -0.39 -0.18 -0.11 -0.17 -0.05 37 1 0.19 0.21 0.06 0.18 -0.30 0.09 0.02 -0.10 -0.03 38 1 0.00 0.00 -0.04 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.03 0.03 -0.11 0.01 0.05 -0.03 -0.02 0.02 40 1 0.19 0.25 0.11 0.09 -0.26 0.23 0.02 -0.12 0.03 41 1 -0.09 0.01 0.05 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.04 0.02 0.03 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.01 0.01 0.04 0.05 0.04 0.01 -0.07 -0.06 -0.02 44 1 0.04 -0.01 -0.03 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.03 -0.01 -0.03 0.09 -0.03 -0.05 -0.07 0.10 0.08 46 1 0.00 0.00 0.00 -0.02 -0.11 -0.17 0.10 0.29 0.37 47 1 0.00 0.00 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 0.00 0.00 0.00 -0.03 0.23 0.10 0.16 -0.42 -0.19 58 59 60 A A A Frequencies -- 826.3705 848.7354 856.1922 Red. masses -- 1.4490 1.5519 2.7961 Frc consts -- 0.5830 0.6587 1.2077 IR Inten -- 47.9245 18.1855 19.5574 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.03 0.04 -0.09 2 9 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 9 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 0.03 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.01 13 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 14 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.03 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 16 6 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 0.03 17 6 0.00 0.00 0.00 0.04 -0.03 0.08 0.13 -0.11 0.20 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.06 -0.04 0.04 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.06 0.03 -0.05 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.05 0.04 -0.08 23 6 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.11 -0.03 0.04 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.08 -0.04 0.06 26 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 27 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 28 6 -0.04 -0.06 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.05 0.09 0.03 0.00 0.00 0.00 0.00 -0.01 0.01 30 6 0.05 0.09 0.04 0.00 0.00 0.00 0.01 -0.01 0.01 31 6 -0.04 -0.07 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.06 0.12 0.13 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.01 35 1 -0.01 -0.01 0.01 0.01 0.02 -0.01 0.02 0.05 -0.04 36 1 0.01 0.00 0.00 0.12 -0.03 0.13 0.29 -0.18 0.29 37 1 0.00 0.00 0.00 0.31 0.55 0.08 -0.07 -0.30 -0.03 38 1 0.00 0.00 0.00 0.26 0.56 0.05 -0.18 -0.26 -0.15 39 1 0.00 0.00 0.00 -0.15 -0.21 -0.05 0.08 0.45 0.03 40 1 0.00 0.00 0.00 -0.11 -0.23 0.00 0.14 0.37 0.13 41 1 0.05 0.09 0.03 0.00 0.01 0.01 0.00 0.04 0.02 42 1 -0.33 -0.57 -0.21 0.00 0.00 0.00 0.00 0.01 0.02 43 1 -0.33 -0.57 -0.21 0.01 0.00 0.00 0.02 0.00 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.03 0.01 0.03 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 0.02 0.03 47 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 0.01 48 1 0.00 0.02 0.01 0.00 -0.03 -0.01 0.01 -0.07 -0.04 61 62 63 A A A Frequencies -- 860.0370 868.4387 883.6649 Red. masses -- 1.4412 1.7656 3.9904 Frc consts -- 0.6281 0.7846 1.8359 IR Inten -- 20.8506 29.8679 25.4988 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.00 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 0.01 -0.01 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.02 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.02 0.03 0.03 0.00 0.00 0.00 -0.01 0.01 0.02 8 7 0.00 0.00 0.00 -0.02 -0.02 0.00 0.02 0.00 -0.01 9 7 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 -0.02 11 6 0.07 -0.11 -0.12 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.04 16 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.01 0.01 -0.03 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 0.00 0.01 0.00 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.06 -0.13 30 6 0.01 0.00 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 0.18 33 1 -0.36 0.60 0.66 0.01 -0.01 -0.01 -0.06 0.14 0.10 34 1 -0.01 0.01 0.01 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.03 0.02 -0.03 0.10 0.03 0.10 0.03 -0.04 0.07 37 1 0.00 0.02 0.00 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.01 0.01 0.01 -0.12 -0.22 -0.07 -0.01 -0.02 -0.01 39 1 -0.01 -0.05 0.00 -0.32 -0.59 -0.10 0.00 0.00 0.00 40 1 -0.02 -0.04 -0.01 -0.25 -0.51 -0.06 0.00 0.00 0.00 41 1 -0.02 0.00 0.00 0.00 0.01 0.01 0.16 -0.03 0.03 42 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.03 0.01 0.03 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.02 -0.01 0.00 -0.01 0.00 -0.19 0.16 0.03 46 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.13 0.17 48 1 0.01 0.03 0.01 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 891.8424 894.3371 923.4686 Red. masses -- 1.3646 1.4042 5.1987 Frc consts -- 0.6395 0.6617 2.6121 IR Inten -- 28.3982 8.1222 5.2145 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 0.01 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.21 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.08 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 -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 0.61 0.66 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.17 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.19 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.12 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.03 0.06 0.01 42 1 0.11 0.19 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.06 -0.13 -0.05 0.01 -0.01 -0.01 -0.01 -0.06 -0.03 44 1 0.00 -0.04 -0.04 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.08 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.03 0.33 0.17 67 68 69 A A A Frequencies -- 941.7150 947.4606 973.6009 Red. masses -- 1.4632 2.3307 6.5199 Frc consts -- 0.7645 1.2327 3.6413 IR Inten -- 4.0071 23.2839 19.7626 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.06 0.02 0.04 0.01 0.00 -0.01 4 8 0.02 -0.02 0.00 -0.06 0.05 0.00 0.00 -0.02 0.00 5 7 0.00 0.01 -0.01 0.01 -0.02 0.02 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.05 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.19 0.36 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.27 -0.02 -0.13 11 6 -0.01 0.00 0.00 0.01 0.01 -0.01 0.18 -0.05 0.14 12 6 -0.02 0.05 -0.04 0.07 -0.09 0.12 0.01 0.00 -0.01 13 6 -0.03 -0.02 -0.02 0.03 -0.02 0.03 0.04 0.07 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 -0.01 -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 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.04 -0.01 -0.01 -0.10 -0.01 -0.02 0.01 27 6 0.02 0.01 0.06 0.01 0.08 -0.11 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.06 -0.06 -0.08 -0.01 -0.11 0.11 -0.01 0.01 -0.04 30 6 0.04 0.10 0.02 0.06 0.02 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.01 32 1 0.01 0.04 -0.01 -0.03 -0.09 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.17 -0.41 0.27 34 1 0.03 -0.01 0.01 -0.03 0.02 -0.01 -0.04 0.03 0.02 35 1 0.01 0.00 -0.02 0.03 0.04 0.02 0.00 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.09 -0.17 0.01 -0.08 -0.13 -0.24 -0.05 -0.07 0.04 42 1 0.32 0.54 0.14 0.16 0.29 0.26 0.02 0.04 -0.03 43 1 -0.37 -0.53 -0.14 -0.04 -0.35 -0.30 -0.06 -0.03 0.05 44 1 -0.08 0.06 0.17 0.24 -0.08 -0.36 0.02 0.05 0.07 45 1 0.15 -0.08 -0.06 -0.33 0.25 0.18 0.01 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.02 47 1 0.00 0.03 0.03 0.01 -0.03 -0.01 0.01 -0.09 -0.06 48 1 -0.01 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 978.7761 979.7616 990.6780 Red. masses -- 1.3499 3.4373 1.3260 Frc consts -- 0.7620 1.9441 0.7668 IR Inten -- 0.1279 5.7577 0.3491 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 -0.04 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 -0.01 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.07 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 -0.01 0.00 -0.01 -0.08 -0.04 -0.05 0.00 0.00 0.00 13 6 0.01 0.02 0.01 0.14 0.17 0.05 0.00 0.00 0.00 14 6 0.00 0.01 0.02 0.04 0.14 0.19 0.00 0.00 0.00 15 6 -0.01 -0.02 -0.02 -0.04 -0.16 -0.14 0.00 0.00 0.00 16 6 -0.01 0.00 0.01 -0.07 -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 -0.01 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.01 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.01 0.03 0.02 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.02 -0.03 0.04 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.01 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.01 0.01 0.00 0.07 0.05 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.07 0.06 -0.01 0.00 0.00 0.00 34 1 -0.01 0.00 0.00 -0.10 0.05 0.00 0.01 0.00 0.00 35 1 0.01 0.04 0.04 0.12 0.32 0.35 0.00 0.01 0.00 36 1 0.02 0.02 0.01 0.05 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.08 -0.16 0.01 0.00 0.00 0.01 38 1 -0.30 -0.65 -0.09 0.09 0.15 0.08 0.01 0.01 0.00 39 1 0.00 -0.02 -0.01 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.10 41 1 -0.01 -0.01 0.00 -0.09 -0.14 -0.02 0.00 0.00 0.00 42 1 0.00 0.01 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 -0.05 -0.05 0.01 0.00 0.00 0.00 44 1 -0.02 -0.02 0.00 -0.18 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.02 -0.01 -0.01 -0.19 -0.09 0.00 -0.01 0.00 46 1 0.01 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.01 -0.04 -0.02 0.07 -0.35 -0.19 0.00 0.00 0.00 48 1 0.01 -0.03 -0.02 0.11 -0.28 -0.17 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.5316 1023.9171 1032.9296 Red. masses -- 2.8156 2.0994 2.9558 Frc consts -- 1.6974 1.2968 1.8581 IR Inten -- 19.3078 9.8449 9.0068 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.05 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 -0.01 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.04 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.02 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.03 0.13 0.12 -0.04 0.00 0.00 14 6 -0.09 -0.02 -0.04 -0.10 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 0.00 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.03 -0.02 0.09 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 0.00 -0.13 0.11 0.02 0.09 -0.07 0.00 -0.04 0.04 33 1 0.01 -0.04 0.04 0.02 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.31 -0.35 -0.16 -0.29 -0.29 -0.19 -0.05 -0.05 -0.01 36 1 -0.05 0.03 -0.03 -0.07 0.02 -0.03 0.09 -0.03 0.02 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.04 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.01 0.02 -0.01 -0.01 0.01 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.14 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.03 0.08 -0.01 0.00 0.00 43 1 -0.12 -0.06 0.21 0.08 0.00 -0.18 0.01 0.00 0.00 44 1 0.13 -0.02 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.27 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.17 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.13 -0.06 -0.11 0.39 0.27 -0.01 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.12 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.1009 1062.0011 1078.2236 Red. masses -- 3.3710 2.5035 2.4616 Frc consts -- 2.1404 1.6636 1.6861 IR Inten -- 86.5858 47.5014 80.4913 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.02 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.11 -0.15 0.20 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.01 -0.01 0.03 0.16 0.00 -0.13 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.14 -0.01 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.09 -0.05 14 6 -0.01 -0.03 -0.03 0.02 0.02 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 -0.01 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.03 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.05 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.03 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.03 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.03 -0.03 27 6 0.01 0.00 0.04 0.05 -0.06 0.05 0.00 -0.01 0.02 28 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.01 -0.04 -0.02 0.04 -0.07 0.00 0.01 -0.02 30 6 0.01 0.00 0.02 0.05 -0.05 0.06 0.01 -0.01 0.01 31 6 0.00 0.00 0.01 -0.03 0.02 0.00 -0.01 0.00 0.00 32 1 0.02 0.23 -0.19 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.12 0.30 -0.21 0.05 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.05 -0.01 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.04 -0.02 0.13 0.17 0.18 -0.27 36 1 0.00 0.01 -0.01 0.18 -0.07 0.07 -0.66 0.27 -0.23 37 1 0.01 0.01 -0.12 0.00 -0.03 0.12 -0.01 0.06 -0.19 38 1 -0.10 0.04 0.01 0.07 -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 0.05 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.15 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.05 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.06 -0.23 -0.22 0.16 0.09 -0.09 0.02 0.05 0.01 45 1 -0.23 0.07 0.10 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.09 0.12 -0.01 -0.12 -0.13 47 1 0.01 -0.21 -0.26 0.00 0.21 0.30 -0.02 0.02 -0.04 48 1 0.09 0.30 0.16 -0.08 -0.39 -0.20 -0.04 0.05 0.02 79 80 81 A A A Frequencies -- 1104.6486 1116.5551 1130.4768 Red. masses -- 2.8778 2.0281 1.8501 Frc consts -- 2.0690 1.4897 1.3931 IR Inten -- 52.2306 12.8314 4.1328 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.01 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 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 0.01 11 6 0.00 0.00 0.00 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.02 13 6 0.18 0.01 -0.07 -0.04 -0.07 -0.09 -0.10 0.06 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.17 0.00 0.04 -0.03 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.02 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 0.03 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.06 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.00 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.02 33 1 0.00 0.00 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.10 -0.01 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.01 0.14 -0.22 -0.12 -0.11 0.41 36 1 0.05 -0.04 0.01 0.29 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.04 -0.13 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.03 0.01 39 1 0.03 -0.02 0.03 0.05 -0.03 0.07 -0.07 0.05 -0.11 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.01 0.04 41 1 -0.04 0.03 -0.10 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.49 -0.27 -0.02 0.42 -0.24 -0.02 0.45 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.23 -0.19 0.02 0.26 44 1 -0.04 -0.03 -0.03 0.10 0.12 0.01 0.14 0.14 0.00 45 1 -0.04 -0.02 0.03 -0.12 -0.04 0.02 -0.18 -0.12 -0.04 46 1 -0.05 0.16 0.29 0.00 -0.26 -0.35 -0.01 0.03 0.12 47 1 0.07 0.10 0.25 -0.09 0.04 -0.18 0.02 0.01 0.10 48 1 0.00 -0.32 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.08 82 83 84 A A A Frequencies -- 1145.9581 1152.4732 1171.0529 Red. masses -- 1.3936 1.6459 1.9786 Frc consts -- 1.0783 1.2880 1.5986 IR Inten -- 14.2268 80.3510 35.4692 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.01 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.00 5 7 0.00 0.00 0.00 -0.04 0.03 -0.04 -0.05 -0.04 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.08 0.08 8 7 0.00 -0.01 0.03 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.12 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.00 0.02 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.02 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.04 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.02 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 -0.01 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.06 -0.03 0.00 0.50 -0.46 33 1 -0.01 -0.01 0.01 -0.07 -0.12 0.08 0.52 0.37 -0.06 34 1 0.03 -0.01 0.00 0.17 -0.08 -0.01 -0.03 0.01 0.00 35 1 0.01 0.02 -0.07 -0.06 -0.02 0.06 -0.04 -0.01 0.06 36 1 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 -0.01 0.01 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.02 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.26 0.00 0.42 0.03 0.00 -0.04 42 1 -0.04 0.02 0.00 0.29 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.01 0.00 -0.02 -0.29 -0.02 0.51 0.03 0.00 -0.06 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.07 0.04 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.03 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.03 -0.01 0.06 0.05 -0.01 0.04 0.04 48 1 -0.01 0.05 0.03 -0.04 -0.02 -0.01 -0.03 -0.02 -0.01 85 86 87 A A A Frequencies -- 1179.6576 1204.9202 1207.2036 Red. masses -- 2.6653 1.3722 1.9064 Frc consts -- 2.1853 1.1738 1.6369 IR Inten -- 28.4971 23.6840 133.1505 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.02 0.03 3 9 0.02 -0.01 -0.02 0.00 0.00 0.00 -0.04 0.01 0.03 4 8 -0.04 0.05 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 5 7 -0.01 0.01 -0.04 0.01 0.00 0.01 0.05 -0.04 0.05 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.03 -0.02 0.01 0.00 0.00 -0.01 0.01 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 -0.03 -0.01 0.00 0.00 0.01 0.00 0.01 0.05 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 0.00 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 -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 0.03 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.03 0.01 0.00 -0.01 0.08 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.04 32 1 0.02 -0.05 0.07 0.00 -0.01 0.00 -0.03 -0.06 0.03 33 1 -0.16 -0.15 0.04 0.01 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.18 0.08 -0.01 0.01 -0.01 0.00 0.14 -0.05 -0.01 35 1 -0.25 -0.06 0.39 0.02 0.01 -0.02 0.01 0.03 0.04 36 1 0.01 0.00 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.04 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.49 -0.02 0.02 -0.07 40 1 -0.05 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.03 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.13 0.05 43 1 0.16 0.02 -0.30 0.00 0.00 -0.01 0.03 0.03 -0.14 44 1 -0.11 -0.11 -0.06 0.01 0.03 0.01 0.09 0.20 0.11 45 1 0.06 0.14 0.10 -0.02 -0.04 -0.02 -0.13 -0.32 -0.12 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.05 0.29 0.22 0.00 0.00 0.00 0.00 0.03 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.01 88 89 90 A A A Frequencies -- 1226.7347 1231.3154 1236.7966 Red. masses -- 2.2628 2.5738 2.0536 Frc consts -- 2.0063 2.2991 1.8508 IR Inten -- 38.1924 18.6390 5.6295 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.02 0.01 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 -0.01 0.01 -0.01 6 7 -0.01 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.02 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.04 0.00 -0.01 0.01 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.01 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.05 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 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 -0.01 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.07 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.03 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 -0.10 0.07 0.07 0.19 -0.13 0.02 0.06 -0.04 33 1 0.12 0.15 -0.07 -0.21 -0.26 0.11 -0.06 -0.07 0.03 34 1 0.12 -0.04 0.00 -0.27 0.12 0.02 -0.10 0.05 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.01 -0.03 36 1 0.52 -0.23 0.25 0.19 -0.09 0.10 0.49 -0.21 0.25 37 1 0.10 -0.07 0.13 0.14 -0.09 0.24 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.05 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.09 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.15 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.05 -0.05 0.03 0.01 0.00 0.01 -0.03 42 1 0.12 -0.05 -0.04 -0.19 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.06 0.18 0.14 -0.07 -0.25 -0.20 -0.01 -0.05 -0.04 45 1 -0.08 -0.21 -0.10 0.10 0.31 0.15 0.02 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.02 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1243.7744 1266.1014 1296.2863 Red. masses -- 1.8003 1.5757 6.2152 Frc consts -- 1.6409 1.4882 6.1533 IR Inten -- 20.8253 48.7721 20.7285 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.08 -0.03 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.05 0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.02 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.07 -0.04 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.02 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.02 0.05 -0.06 0.00 -0.02 0.01 -0.01 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.02 0.00 0.01 13 6 0.02 0.00 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.07 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 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.06 -0.04 0.01 -0.10 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.38 -0.15 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.03 -0.11 30 6 0.00 0.00 0.01 -0.04 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.15 0.51 -0.38 0.02 0.03 -0.02 0.03 0.05 -0.03 33 1 -0.50 -0.42 0.12 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.08 -0.04 0.00 0.00 0.00 0.00 -0.37 0.16 0.00 35 1 0.01 0.02 0.00 -0.08 -0.13 0.00 -0.05 -0.06 0.02 36 1 -0.02 0.01 -0.01 0.03 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.02 0.00 41 1 0.00 -0.01 0.01 -0.25 -0.01 0.44 0.15 -0.04 -0.13 42 1 0.04 -0.02 -0.01 0.40 -0.21 -0.06 -0.38 0.26 -0.11 43 1 0.01 0.00 -0.03 0.29 0.04 -0.59 -0.28 0.13 0.10 44 1 0.00 0.07 0.05 0.01 -0.04 -0.04 0.05 0.04 0.00 45 1 -0.10 -0.17 -0.05 0.00 0.11 0.04 -0.05 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.02 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 -- 1313.9655 1314.5141 1327.9129 Red. masses -- 3.4599 3.0135 1.4289 Frc consts -- 3.5195 3.0680 1.4846 IR Inten -- 20.6444 43.2754 15.2379 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.03 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.01 -0.02 6 7 -0.04 -0.02 0.00 -0.15 -0.09 0.00 0.03 0.01 0.01 7 7 -0.02 0.03 -0.03 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.03 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.06 -0.01 0.04 0.23 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.01 0.03 -0.01 -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 -0.03 0.00 0.01 -0.01 0.00 0.00 18 6 -0.07 -0.07 0.24 0.02 0.02 -0.06 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.05 -0.02 -0.03 0.02 -0.01 -0.02 21 6 0.00 0.01 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 0.00 23 6 -0.03 0.01 0.07 0.01 0.00 -0.02 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.08 -0.01 0.00 0.02 0.00 0.00 0.01 25 6 0.03 -0.01 -0.04 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 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 0.01 0.00 -0.01 31 6 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.11 0.15 -0.08 0.44 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.05 0.04 -0.01 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.07 0.02 0.06 -0.03 0.00 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.06 0.11 0.03 0.42 0.71 0.27 36 1 0.12 -0.01 -0.05 -0.03 0.00 0.01 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.39 0.02 -0.02 0.10 0.01 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 -0.01 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.04 0.03 -0.07 -0.01 0.01 -0.03 40 1 0.52 -0.24 0.03 -0.13 0.06 -0.01 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 -0.01 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.02 0.01 0.00 0.09 -0.05 -0.01 43 1 0.03 -0.01 -0.03 -0.01 0.00 0.02 0.03 0.00 -0.06 44 1 0.07 0.09 0.04 0.20 0.23 0.08 0.09 0.13 0.08 45 1 0.01 0.02 0.00 -0.04 -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 -0.02 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.9749 1346.6734 1353.9119 Red. masses -- 2.2004 3.6205 3.8954 Frc consts -- 2.3208 3.8685 4.2071 IR Inten -- 4.4129 0.2391 2.6923 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.02 0.00 -0.01 0.02 0.00 -0.01 5 7 0.00 0.00 0.00 0.19 0.01 0.10 0.14 0.03 0.06 6 7 0.00 0.00 0.00 -0.08 0.01 -0.05 -0.04 0.01 -0.04 7 7 0.00 0.00 0.00 -0.16 -0.02 -0.07 -0.13 -0.02 -0.05 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.11 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.03 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.06 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.02 16 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 0.00 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.03 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.01 0.00 0.00 23 6 -0.16 0.04 0.20 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 -0.01 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.14 -0.10 0.03 27 6 0.00 0.00 0.00 0.07 0.00 -0.11 -0.07 -0.01 0.15 28 6 0.00 0.00 0.00 0.05 -0.06 0.10 -0.05 0.09 -0.16 29 6 0.00 0.00 0.00 -0.11 0.07 -0.01 0.13 -0.08 0.01 30 6 0.00 0.00 0.00 0.04 0.01 -0.09 -0.07 -0.01 0.14 31 6 0.00 0.00 0.00 0.06 -0.08 0.13 -0.07 0.09 -0.14 32 1 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.01 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 0.00 0.17 0.08 0.03 34 1 0.01 -0.01 0.00 -0.24 0.11 0.01 -0.24 0.11 0.00 35 1 -0.01 0.01 0.03 0.01 -0.02 -0.09 0.07 0.24 0.37 36 1 -0.06 0.02 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.14 -0.12 0.39 0.03 -0.02 0.09 -0.01 0.01 -0.04 38 1 0.45 -0.22 0.03 0.08 -0.04 0.02 -0.04 0.02 -0.01 39 1 -0.12 0.14 -0.50 -0.02 0.02 -0.07 0.01 -0.01 0.03 40 1 -0.36 0.18 -0.08 -0.06 0.03 -0.01 0.02 -0.02 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.06 0.03 -0.01 -0.02 42 1 0.00 0.00 0.00 0.13 -0.06 -0.03 -0.06 0.03 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.44 -0.11 -0.28 -0.35 -0.10 45 1 0.00 0.00 0.00 0.32 0.29 0.11 0.26 0.33 0.13 46 1 0.00 0.00 0.00 0.00 0.01 0.02 0.02 -0.05 -0.08 47 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.07 -0.04 48 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.05 0.04 100 101 102 A A A Frequencies -- 1358.1769 1380.9082 1385.8627 Red. masses -- 2.8390 1.6674 1.3596 Frc consts -- 3.0855 1.8733 1.5385 IR Inten -- 3.7359 26.1042 10.4807 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.01 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 12 6 0.00 -0.01 0.00 0.02 0.05 0.02 -0.06 -0.11 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.02 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.03 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.02 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.02 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.16 0.08 0.01 0.21 -0.09 0.00 0.00 0.00 0.00 35 1 0.10 -0.05 -0.39 -0.27 -0.05 0.78 -0.19 -0.18 0.17 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 0.12 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.04 0.02 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.02 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.04 0.06 0.04 -0.06 -0.14 -0.13 0.25 0.48 0.35 45 1 -0.02 0.01 0.00 -0.06 -0.24 -0.08 0.22 0.57 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 0.00 -0.01 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.12 0.01 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.4340 1413.8732 1439.8721 Red. masses -- 3.3950 1.2196 2.3507 Frc consts -- 3.9398 1.4364 2.8715 IR Inten -- 30.6298 5.8518 14.1547 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.04 0.09 -0.11 0.00 -0.01 0.01 0.03 0.03 -0.01 6 7 0.13 0.12 -0.03 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.14 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.22 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.09 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.14 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.05 0.00 31 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.02 0.25 -0.25 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.20 -0.41 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 0.00 0.01 0.00 0.00 0.61 -0.29 -0.02 35 1 -0.01 -0.03 -0.04 0.04 0.03 -0.07 0.20 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -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 0.06 -0.03 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.07 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.03 0.07 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.29 0.19 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.13 44 1 0.22 0.31 0.18 -0.04 -0.07 -0.04 -0.03 -0.11 -0.15 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.10 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 0.04 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 0.00 -0.10 -0.03 0.00 -0.52 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.1602 1466.1914 1487.7020 Red. masses -- 3.0940 2.2084 2.1777 Frc consts -- 3.8336 2.7971 2.8398 IR Inten -- 26.6980 89.0116 117.7841 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.01 4 8 0.00 0.00 0.00 -0.03 -0.01 0.03 -0.03 0.00 0.04 5 7 0.00 0.00 0.00 0.06 0.11 -0.06 -0.07 -0.14 0.09 6 7 0.00 0.00 0.00 -0.02 -0.04 0.03 0.03 0.06 -0.03 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 0.03 0.00 0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.01 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 -0.03 -0.05 0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 0.01 0.09 -0.07 12 6 0.00 0.00 0.00 -0.07 -0.05 0.05 0.04 0.02 -0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 0.01 0.05 -0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.02 0.03 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 0.02 0.00 -0.01 18 6 -0.03 0.04 -0.10 -0.01 0.00 0.02 -0.02 0.00 0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.04 0.00 0.11 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 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 0.01 26 6 -0.03 0.01 0.03 -0.08 0.01 0.10 -0.05 0.00 0.07 27 6 0.03 -0.02 0.00 0.06 -0.03 0.00 0.03 -0.02 0.01 28 6 0.00 0.02 -0.04 0.01 0.03 -0.10 0.01 0.02 -0.06 29 6 -0.02 0.01 0.02 -0.05 0.01 0.05 -0.03 0.01 0.03 30 6 0.02 -0.01 0.00 0.04 -0.02 -0.01 0.03 -0.01 -0.01 31 6 0.00 0.01 -0.03 0.00 0.02 -0.05 0.00 0.01 -0.03 32 1 0.00 0.00 0.00 -0.02 -0.11 0.09 0.02 0.14 -0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 -0.16 -0.07 -0.03 34 1 -0.04 0.01 0.00 0.53 -0.24 -0.01 0.56 -0.27 -0.01 35 1 -0.01 -0.01 -0.01 0.05 0.05 -0.02 0.08 0.08 -0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.01 -0.02 37 1 -0.04 0.10 -0.50 0.01 -0.01 0.04 0.00 0.00 0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 -0.02 0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 -0.01 0.03 -0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 -0.03 0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.07 0.03 -0.03 0.02 42 1 0.08 -0.05 0.02 0.18 -0.12 0.04 0.10 -0.06 0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.06 0.00 -0.02 0.04 44 1 0.01 0.02 0.01 0.29 0.23 -0.40 -0.22 -0.23 0.16 45 1 0.01 0.00 0.00 0.31 -0.18 0.05 0.08 0.46 0.11 46 1 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.02 0.13 47 1 0.00 0.00 0.01 0.00 0.01 0.00 -0.04 0.03 -0.10 48 1 0.01 0.00 0.00 -0.04 0.02 0.00 -0.17 0.02 0.00 109 110 111 A A A Frequencies -- 1494.7046 1499.9441 1504.1880 Red. masses -- 1.3614 1.0763 1.0828 Frc consts -- 1.7921 1.4267 1.4434 IR Inten -- 5.2378 2.4838 28.9059 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 7 0.05 0.06 -0.05 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 -0.01 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.02 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.11 0.10 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.09 0.04 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 34 1 0.13 -0.07 -0.01 -0.07 0.03 0.00 0.07 -0.03 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.08 -0.05 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 -0.01 42 1 0.01 -0.01 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.26 -0.17 0.55 0.04 0.03 -0.04 -0.02 -0.02 0.01 45 1 -0.68 0.18 -0.04 0.03 -0.05 -0.01 0.00 0.03 0.01 46 1 0.02 0.03 0.01 0.32 0.39 -0.08 0.19 0.14 -0.56 47 1 -0.03 0.03 -0.04 -0.35 0.37 -0.47 -0.09 0.19 0.35 48 1 -0.04 -0.02 0.00 -0.29 -0.37 -0.08 0.64 -0.15 -0.04 112 113 114 A A A Frequencies -- 1513.1881 1525.2221 1545.6100 Red. masses -- 3.2529 3.2563 6.2743 Frc consts -- 4.3883 4.4632 8.8311 IR Inten -- 2.4826 292.7706 51.4098 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.04 0.06 0.00 0.00 0.00 -0.25 0.14 -0.19 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 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 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.14 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.08 0.02 0.00 0.00 0.00 0.14 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 0.00 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.14 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 -0.01 0.00 0.00 32 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 34 1 0.14 -0.07 0.00 0.07 -0.03 0.00 -0.09 0.06 0.00 35 1 0.00 0.00 0.09 -0.06 -0.05 0.05 0.07 0.05 -0.34 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.01 -0.03 0.08 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 0.01 42 1 0.01 -0.01 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.04 -0.03 0.02 0.14 0.03 0.03 -0.04 45 1 -0.02 0.09 0.02 -0.13 0.01 -0.02 0.02 -0.08 -0.02 46 1 0.14 0.14 -0.20 -0.02 -0.02 0.02 -0.07 -0.05 0.15 47 1 -0.12 0.15 -0.08 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.08 -0.20 -0.04 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.1472 1565.2045 1605.4491 Red. masses -- 3.8157 3.7392 6.8862 Frc consts -- 5.4651 5.3972 10.4573 IR Inten -- 82.9059 15.3783 0.2957 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.14 -0.11 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.25 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 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.16 0.04 0.01 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.27 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 0.00 -0.22 22 6 0.00 0.00 0.00 0.15 -0.07 -0.03 -0.21 0.09 0.09 23 6 0.00 0.00 0.00 -0.14 0.07 -0.05 0.19 -0.05 -0.25 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 0.37 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.43 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.07 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.38 0.20 -0.12 0.26 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.00 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.01 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 118 119 120 A A A Frequencies -- 1644.2199 1658.9461 1671.4526 Red. masses -- 7.2354 5.7154 7.9294 Frc consts -- 11.5248 9.2675 13.0521 IR Inten -- 15.1875 130.7877 3.2102 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.11 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.11 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.02 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.19 -0.07 -0.12 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.03 -0.14 0.33 29 6 0.38 -0.21 -0.02 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.08 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.29 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.06 0.04 -0.19 43 1 -0.07 0.11 -0.19 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2336.7154 3064.5814 3108.7823 Red. masses -- 12.6838 1.0345 1.0830 Frc consts -- 40.8048 5.7241 6.1667 IR Inten -- 215.2492 27.3480 0.9622 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.07 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.06 0.17 46 1 0.00 0.00 0.00 -0.44 0.30 -0.09 -0.11 0.07 -0.02 47 1 0.00 0.00 0.00 0.51 0.33 -0.12 -0.07 -0.05 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3113.6737 3139.9559 3152.6997 Red. masses -- 1.0607 1.1031 1.1034 Frc consts -- 6.0590 6.4076 6.4620 IR Inten -- 17.4222 33.2871 23.2501 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 0.01 0.00 0.00 0.07 0.04 -0.05 -0.06 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.20 -0.15 0.06 -0.05 0.04 -0.01 0.13 -0.10 0.04 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.51 -0.39 0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.22 -0.66 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.04 0.02 -0.01 -0.19 0.15 -0.05 0.64 -0.45 0.12 47 1 -0.02 -0.02 0.01 -0.62 -0.41 0.13 0.14 0.10 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.17 0.58 -0.01 -0.16 0.54 127 128 129 A A A Frequencies -- 3172.7539 3208.6823 3215.3562 Red. masses -- 1.1077 1.0886 1.0899 Frc consts -- 6.5695 6.6035 6.6390 IR Inten -- 4.3749 7.6690 3.7949 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.72 -0.31 -0.33 -0.05 0.02 0.02 38 1 0.00 0.00 0.00 -0.10 -0.03 0.50 0.01 0.00 -0.05 39 1 0.00 0.00 0.00 0.06 -0.02 -0.03 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 -0.01 0.00 0.03 -0.08 -0.02 0.39 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.55 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.08 0.21 -0.65 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3222.3676 3224.2366 3233.0543 Red. masses -- 1.0894 1.0955 1.0941 Frc consts -- 6.6647 6.7100 6.7382 IR Inten -- 2.8729 8.6250 2.4843 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.01 -0.07 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.44 0.19 0.19 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.83 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.34 0.14 0.14 40 1 0.00 0.00 0.00 -0.02 -0.01 0.09 -0.17 -0.05 0.89 41 1 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.18 0.59 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.57 0.44 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3234.1350 3253.5789 3263.9069 Red. masses -- 1.0965 1.0911 1.0964 Frc consts -- 6.7572 6.8050 6.8817 IR Inten -- 0.9468 7.2767 8.4756 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.06 0.44 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 0.10 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.71 -0.56 0.41 0.00 0.00 0.00 42 1 -0.08 -0.23 0.75 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.45 -0.35 0.24 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3277.6362 3283.0370 3572.4928 Red. masses -- 1.0996 1.0950 1.0672 Frc consts -- 6.9602 6.9536 8.0248 IR Inten -- 0.1902 7.5693 716.1726 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.05 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.06 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.13 -0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.61 -0.37 0.67 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.46 0.87 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7953.54125******************** X 0.07870 0.96570 -0.24747 Y -0.51432 0.25198 0.81975 Z 0.85398 0.06276 0.51651 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01089 0.00342 0.00311 Rotational constants (GHZ): 0.22691 0.07123 0.06481 Zero-point vibrational energy 939287.2 (Joules/Mol) 224.49504 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 18.25 30.53 34.52 46.92 51.56 (Kelvin) 64.26 87.06 99.97 111.37 133.34 154.60 203.89 218.81 229.68 250.08 270.75 291.63 319.22 323.68 363.33 393.15 410.10 415.62 424.73 454.61 491.60 543.34 560.18 570.55 581.42 588.98 630.07 667.83 680.91 691.20 771.05 779.79 817.70 818.09 819.83 837.69 859.65 900.41 915.45 930.08 948.93 959.66 997.91 1007.36 1022.61 1037.36 1059.24 1093.31 1112.01 1112.94 1121.96 1134.87 1188.96 1221.14 1231.87 1237.40 1249.49 1271.40 1283.16 1286.75 1328.66 1354.92 1363.18 1400.79 1408.24 1409.66 1425.36 1455.37 1473.19 1486.15 1493.59 1527.98 1551.32 1589.34 1606.47 1626.50 1648.78 1658.15 1684.88 1697.26 1733.61 1736.89 1765.00 1771.59 1779.47 1789.51 1821.64 1865.06 1890.50 1891.29 1910.57 1925.05 1937.56 1947.97 1954.11 1986.82 1993.94 2019.23 2034.25 2071.65 2086.45 2109.52 2140.47 2150.54 2158.08 2164.19 2177.14 2194.45 2223.79 2243.26 2251.98 2309.88 2365.66 2386.85 2404.84 3362.01 4409.24 4472.84 4479.88 4517.69 4536.03 4564.88 4616.57 4626.17 4636.26 4638.95 4651.64 4653.19 4681.17 4696.03 4715.78 4723.55 5140.01 Zero-point correction= 0.357756 (Hartree/Particle) Thermal correction to Energy= 0.384351 Thermal correction to Enthalpy= 0.385295 Thermal correction to Gibbs Free Energy= 0.297157 Sum of electronic and zero-point Energies= -1795.085777 Sum of electronic and thermal Energies= -1795.059181 Sum of electronic and thermal Enthalpies= -1795.058237 Sum of electronic and thermal Free Energies= -1795.146376 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.184 101.904 185.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.971 Vibrational 239.407 95.943 104.418 Vibration 1 0.593 1.987 7.539 Vibration 2 0.593 1.985 6.517 Vibration 3 0.593 1.985 6.273 Vibration 4 0.594 1.983 5.664 Vibration 5 0.594 1.982 5.477 Vibration 6 0.595 1.980 5.041 Vibration 7 0.597 1.973 4.440 Vibration 8 0.598 1.969 4.168 Vibration 9 0.599 1.964 3.956 Vibration 10 0.602 1.954 3.603 Vibration 11 0.606 1.943 3.314 Vibration 12 0.615 1.912 2.781 Vibration 13 0.619 1.900 2.646 Vibration 14 0.621 1.892 2.554 Vibration 15 0.627 1.875 2.394 Vibration 16 0.633 1.856 2.246 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.808 1.944 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.713 Vibration 21 0.676 1.723 1.576 Vibration 22 0.683 1.701 1.503 Vibration 23 0.685 1.694 1.481 Vibration 24 0.689 1.683 1.444 Vibration 25 0.703 1.643 1.331 Vibration 26 0.721 1.592 1.204 Vibration 27 0.748 1.518 1.049 Vibration 28 0.757 1.493 1.003 Vibration 29 0.763 1.478 0.975 Vibration 30 0.769 1.461 0.948 Vibration 31 0.774 1.450 0.929 Vibration 32 0.798 1.388 0.833 Vibration 33 0.822 1.330 0.754 Vibration 34 0.830 1.309 0.728 Vibration 35 0.837 1.294 0.709 Vibration 36 0.891 1.171 0.574 Vibration 37 0.897 1.157 0.561 Vibration 38 0.924 1.100 0.507 Vibration 39 0.925 1.099 0.507 Vibration 40 0.926 1.097 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.207854-136 -136.682241 -314.722490 Total V=0 0.747430D+28 27.873571 64.181268 Vib (Bot) 0.215778-152 -152.665993 -351.526439 Vib (Bot) 1 0.163368D+02 1.213168 2.793423 Vib (Bot) 2 0.976270D+01 0.989570 2.278569 Vib (Bot) 3 0.863265D+01 0.936144 2.155552 Vib (Bot) 4 0.634753D+01 0.802605 1.848065 Vib (Bot) 5 0.577490D+01 0.761544 1.753521 Vib (Bot) 6 0.463078D+01 0.665654 1.532725 Vib (Bot) 7 0.341246D+01 0.533068 1.227435 Vib (Bot) 8 0.296861D+01 0.472554 1.088095 Vib (Bot) 9 0.266154D+01 0.425133 0.978904 Vib (Bot) 10 0.221744D+01 0.345851 0.796352 Vib (Bot) 11 0.190710D+01 0.280374 0.645586 Vib (Bot) 12 0.143422D+01 0.156616 0.360621 Vib (Bot) 13 0.133248D+01 0.124661 0.287043 Vib (Bot) 14 0.126658D+01 0.102632 0.236318 Vib (Bot) 15 0.115796D+01 0.063695 0.146664 Vib (Bot) 16 0.106425D+01 0.027044 0.062272 Vib (Bot) 17 0.982725D+00 -0.007568 -0.017426 Vib (Bot) 18 0.890830D+00 -0.050205 -0.115602 Vib (Bot) 19 0.877393D+00 -0.056806 -0.130800 Vib (Bot) 20 0.771953D+00 -0.112409 -0.258831 Vib (Bot) 21 0.706074D+00 -0.151150 -0.348035 Vib (Bot) 22 0.672709D+00 -0.172173 -0.396442 Vib (Bot) 23 0.662419D+00 -0.178867 -0.411857 Vib (Bot) 24 0.645958D+00 -0.189796 -0.437021 Vib (Bot) 25 0.596360D+00 -0.224491 -0.516910 Vib (Bot) 26 0.542864D+00 -0.265309 -0.610897 Vib (Bot) 27 0.479568D+00 -0.319150 -0.734870 Vib (Bot) 28 0.461328D+00 -0.335990 -0.773646 Vib (Bot) 29 0.450593D+00 -0.346215 -0.797190 Vib (Bot) 30 0.439728D+00 -0.356816 -0.821599 Vib (Bot) 31 0.432393D+00 -0.364121 -0.838420 Vib (Bot) 32 0.395410D+00 -0.402952 -0.927832 Vib (Bot) 33 0.365174D+00 -0.437500 -1.007381 Vib (Bot) 34 0.355433D+00 -0.449242 -1.034419 Vib (Bot) 35 0.348011D+00 -0.458407 -1.055520 Vib (Bot) 36 0.296783D+00 -0.527561 -1.214755 Vib (Bot) 37 0.291775D+00 -0.534952 -1.231772 Vib (Bot) 38 0.271248D+00 -0.566633 -1.304721 Vib (Bot) 39 0.271046D+00 -0.566956 -1.305466 Vib (Bot) 40 0.270150D+00 -0.568395 -1.308777 Vib (Bot) 41 0.261142D+00 -0.583123 -1.342691 Vib (Bot) 42 0.250559D+00 -0.601090 -1.384061 Vib (V=0) 0.775923D+12 11.889818 27.377319 Vib (V=0) 1 0.168445D+02 1.226458 2.824024 Vib (V=0) 2 0.102755D+02 1.011803 2.329762 Vib (V=0) 3 0.914712D+01 0.961284 2.213439 Vib (V=0) 4 0.686719D+01 0.836779 1.926755 Vib (V=0) 5 0.629650D+01 0.799099 1.839995 Vib (V=0) 6 0.515769D+01 0.712456 1.640489 Vib (V=0) 7 0.394890D+01 0.596476 1.373437 Vib (V=0) 8 0.351043D+01 0.545360 1.255738 Vib (V=0) 9 0.320810D+01 0.506247 1.165677 Vib (V=0) 10 0.277311D+01 0.442967 1.019969 Vib (V=0) 11 0.247156D+01 0.392971 0.904849 Vib (V=0) 12 0.201888D+01 0.305110 0.702541 Vib (V=0) 13 0.192320D+01 0.284025 0.653992 Vib (V=0) 14 0.186170D+01 0.269909 0.621488 Vib (V=0) 15 0.176130D+01 0.245834 0.566053 Vib (V=0) 16 0.167585D+01 0.224236 0.516323 Vib (V=0) 17 0.160261D+01 0.204828 0.471633 Vib (V=0) 18 0.152156D+01 0.182288 0.419734 Vib (V=0) 19 0.150986D+01 0.178937 0.412017 Vib (V=0) 20 0.141973D+01 0.152207 0.350470 Vib (V=0) 21 0.136518D+01 0.135191 0.311288 Vib (V=0) 22 0.133818D+01 0.126513 0.291307 Vib (V=0) 23 0.132994D+01 0.123832 0.285133 Vib (V=0) 24 0.131686D+01 0.119540 0.275251 Vib (V=0) 25 0.127823D+01 0.106610 0.245478 Vib (V=0) 26 0.123804D+01 0.092734 0.213528 Vib (V=0) 27 0.119281D+01 0.076571 0.176312 Vib (V=0) 28 0.118031D+01 0.071997 0.165778 Vib (V=0) 29 0.117308D+01 0.069327 0.159631 Vib (V=0) 30 0.116585D+01 0.066644 0.153453 Vib (V=0) 31 0.116103D+01 0.064844 0.149310 Vib (V=0) 32 0.113746D+01 0.055934 0.128793 Vib (V=0) 33 0.111915D+01 0.048890 0.112573 Vib (V=0) 34 0.111346D+01 0.046674 0.107472 Vib (V=0) 35 0.110919D+01 0.045006 0.103630 Vib (V=0) 36 0.108145D+01 0.034005 0.078299 Vib (V=0) 37 0.107891D+01 0.032984 0.075948 Vib (V=0) 38 0.106884D+01 0.028911 0.066571 Vib (V=0) 39 0.106874D+01 0.028872 0.066481 Vib (V=0) 40 0.106831D+01 0.028699 0.066082 Vib (V=0) 41 0.106409D+01 0.026978 0.062118 Vib (V=0) 42 0.105927D+01 0.025006 0.057577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.268168D+08 7.428408 17.104541 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000145 0.000002106 0.000001421 2 9 0.000000346 0.000002059 0.000001428 3 9 -0.000001938 -0.000000562 -0.000000711 4 8 -0.000000503 -0.000000388 -0.000000347 5 7 0.000001696 -0.000000362 -0.000000080 6 7 0.000001660 -0.000001430 -0.000000482 7 7 0.000002471 -0.000001484 -0.000000420 8 7 -0.000000357 0.000000460 0.000000054 9 7 -0.000000269 -0.000003323 -0.000002258 10 6 0.000002599 -0.000001765 -0.000000698 11 6 0.000002076 -0.000000807 0.000000265 12 6 0.000001329 0.000000438 0.000000507 13 6 -0.000000116 0.000000453 0.000000369 14 6 -0.000000604 0.000001326 0.000000692 15 6 -0.000001860 0.000001469 0.000000534 16 6 -0.000000156 0.000001129 0.000000826 17 6 0.000000116 0.000001395 0.000000946 18 6 -0.000000043 0.000000549 0.000000133 19 6 0.000000031 -0.000002832 -0.000001596 20 6 0.000000033 -0.000000395 -0.000000148 21 6 0.000000471 -0.000000387 -0.000000060 22 6 0.000000447 -0.000001149 -0.000000643 23 6 -0.000000160 -0.000001899 -0.000001254 24 6 -0.000000654 -0.000001891 -0.000001347 25 6 -0.000000594 -0.000001108 -0.000000905 26 6 -0.000000396 0.000000530 0.000000401 27 6 -0.000000889 -0.000000074 -0.000000408 28 6 -0.000001378 0.000000151 -0.000000334 29 6 -0.000000962 0.000000765 0.000000408 30 6 -0.000000306 0.000001483 0.000000688 31 6 -0.000000205 0.000001431 0.000000732 32 1 0.000002668 -0.000002664 -0.000001073 33 1 0.000002100 -0.000000023 0.000000482 34 1 -0.000000438 -0.000000393 -0.000000351 35 1 -0.000000282 0.000001985 0.000001170 36 1 0.000000528 0.000001604 0.000001122 37 1 0.000000966 0.000000189 0.000000318 38 1 0.000000893 -0.000001187 -0.000000538 39 1 -0.000001073 -0.000002496 -0.000001805 40 1 -0.000001050 -0.000001090 -0.000000899 41 1 -0.000001245 -0.000000680 -0.000000672 42 1 -0.000001265 0.000000899 0.000000350 43 1 -0.000000192 0.000002107 0.000001306 44 1 0.000001512 0.000000965 0.000000946 45 1 0.000001398 0.000000273 0.000000479 46 1 -0.000002227 0.000000857 0.000000051 47 1 -0.000002208 0.000002092 0.000000835 48 1 -0.000002116 0.000001673 0.000000564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003323 RMS 0.000001202 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 0.000000243 RMS 0.000000041 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 --- 0.00090 0.00210 0.00227 0.00329 0.00428 Eigenvalues --- 0.00737 0.00852 0.00992 0.01440 0.01554 Eigenvalues --- 0.01574 0.01637 0.01715 0.01748 0.01836 Eigenvalues --- 0.01880 0.02005 0.02177 0.02217 0.02305 Eigenvalues --- 0.02355 0.02374 0.02402 0.02521 0.02534 Eigenvalues --- 0.02694 0.02725 0.02860 0.02877 0.03237 Eigenvalues --- 0.03645 0.03692 0.03792 0.04323 0.04394 Eigenvalues --- 0.04629 0.04643 0.04783 0.04882 0.05152 Eigenvalues --- 0.05356 0.05801 0.06311 0.06591 0.07265 Eigenvalues --- 0.07677 0.07936 0.08024 0.08404 0.09559 Eigenvalues --- 0.10329 0.10667 0.11217 0.11416 0.11559 Eigenvalues --- 0.11696 0.11894 0.12036 0.12055 0.12253 Eigenvalues --- 0.12868 0.13806 0.14802 0.15495 0.15737 Eigenvalues --- 0.16296 0.17368 0.17462 0.17726 0.17972 Eigenvalues --- 0.18345 0.18818 0.19156 0.19164 0.19416 Eigenvalues --- 0.19562 0.19816 0.19913 0.20957 0.21537 Eigenvalues --- 0.22051 0.22481 0.22710 0.23439 0.23659 Eigenvalues --- 0.25180 0.26222 0.26286 0.27201 0.27745 Eigenvalues --- 0.29085 0.29432 0.30045 0.30562 0.33485 Eigenvalues --- 0.33733 0.34019 0.34241 0.34438 0.34475 Eigenvalues --- 0.34820 0.35053 0.35130 0.35512 0.36025 Eigenvalues --- 0.36386 0.36606 0.36613 0.36817 0.36833 Eigenvalues --- 0.37198 0.37242 0.37572 0.37677 0.37888 Eigenvalues --- 0.38074 0.38305 0.40067 0.40977 0.41727 Eigenvalues --- 0.42355 0.42872 0.43277 0.44902 0.45852 Eigenvalues --- 0.46413 0.46636 0.47129 0.47210 0.47810 Eigenvalues --- 0.48221 0.49414 0.51403 0.51812 0.52545 Eigenvalues --- 0.56697 0.60117 1.23551 Angle between quadratic step and forces= 73.76 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000308 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 3.31214 0.00000 0.00000 0.00000 0.00000 3.31214 R2 3.26292 0.00000 0.00000 0.00000 0.00000 3.26292 R3 2.57752 0.00000 0.00000 0.00000 0.00000 2.57752 R4 2.55680 0.00000 0.00000 0.00000 0.00000 2.55680 R5 2.67193 0.00000 0.00000 0.00000 0.00000 2.67193 R6 1.84903 0.00000 0.00000 0.00000 0.00000 1.84903 R7 2.57355 0.00000 0.00000 0.00000 0.00000 2.57355 R8 2.55267 0.00000 0.00000 0.00000 0.00000 2.55267 R9 2.74862 0.00000 0.00000 0.00000 0.00000 2.74862 R10 2.50394 0.00000 0.00000 0.00000 0.00000 2.50394 R11 2.57698 0.00000 0.00000 0.00000 0.00000 2.57698 R12 2.50536 0.00000 0.00000 0.00000 0.00000 2.50536 R13 2.46817 0.00000 0.00000 0.00000 0.00000 2.46817 R14 2.61990 0.00000 0.00000 0.00000 0.00000 2.61990 R15 2.20017 0.00000 0.00000 0.00000 0.00000 2.20017 R16 2.04392 0.00000 0.00000 0.00000 0.00000 2.04392 R17 2.04188 0.00000 0.00000 0.00000 0.00000 2.04188 R18 2.95343 0.00000 0.00000 0.00000 0.00000 2.95343 R19 2.06055 0.00000 0.00000 0.00000 0.00000 2.06055 R20 2.06004 0.00000 0.00000 0.00000 0.00000 2.06004 R21 2.97908 0.00000 0.00000 0.00000 0.00000 2.97908 R22 2.89496 0.00000 0.00000 0.00000 0.00000 2.89496 R23 2.91590 0.00000 0.00000 0.00000 0.00000 2.91590 R24 2.85521 0.00000 0.00000 0.00000 0.00000 2.85521 R25 2.06444 0.00000 0.00000 0.00000 0.00000 2.06444 R26 2.06393 0.00000 0.00000 0.00000 0.00000 2.06393 R27 2.06549 0.00000 0.00000 0.00000 0.00000 2.06549 R28 2.06417 0.00000 0.00000 0.00000 0.00000 2.06417 R29 2.59501 0.00000 0.00000 0.00000 0.00000 2.59501 R30 2.04051 0.00000 0.00000 0.00000 0.00000 2.04051 R31 2.78489 0.00000 0.00000 0.00000 0.00000 2.78489 R32 2.70591 0.00000 0.00000 0.00000 0.00000 2.70591 R33 2.65854 0.00000 0.00000 0.00000 0.00000 2.65854 R34 2.65719 0.00000 0.00000 0.00000 0.00000 2.65719 R35 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R36 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R37 2.65757 0.00000 0.00000 0.00000 0.00000 2.65757 R38 2.04897 0.00000 0.00000 0.00000 0.00000 2.04897 R39 2.65545 0.00000 0.00000 0.00000 0.00000 2.65545 R40 2.62471 0.00000 0.00000 0.00000 0.00000 2.62471 R41 2.04924 0.00000 0.00000 0.00000 0.00000 2.04924 R42 2.04715 0.00000 0.00000 0.00000 0.00000 2.04715 R43 2.64480 0.00000 0.00000 0.00000 0.00000 2.64480 R44 2.64441 0.00000 0.00000 0.00000 0.00000 2.64441 R45 2.62502 0.00000 0.00000 0.00000 0.00000 2.62502 R46 2.04411 0.00000 0.00000 0.00000 0.00000 2.04411 R47 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R48 2.63520 0.00000 0.00000 0.00000 0.00000 2.63520 R49 2.04801 0.00000 0.00000 0.00000 0.00000 2.04801 R50 2.62305 0.00000 0.00000 0.00000 0.00000 2.62305 R51 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 A1 1.55926 0.00000 0.00000 0.00000 0.00000 1.55926 A2 1.86091 0.00000 0.00000 0.00000 0.00000 1.86091 A3 1.90943 0.00000 0.00000 0.00000 0.00000 1.90943 A4 2.11304 0.00000 0.00000 0.00000 0.00000 2.11304 A5 2.26057 0.00000 0.00000 0.00000 0.00000 2.26057 A6 1.78744 0.00000 0.00000 0.00000 0.00000 1.78744 A7 1.78650 0.00000 0.00000 0.00000 0.00000 1.78650 A8 1.96505 0.00000 0.00000 0.00000 0.00000 1.96505 A9 2.01084 0.00000 0.00000 0.00000 0.00000 2.01084 A10 2.12184 0.00000 0.00000 0.00000 0.00000 2.12184 A11 2.15048 0.00000 0.00000 0.00000 0.00000 2.15048 A12 1.93057 0.00000 0.00000 0.00000 0.00000 1.93057 A13 2.14591 0.00000 0.00000 0.00000 0.00000 2.14591 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97767 0.00000 0.00000 0.00000 0.00000 1.97767 A16 1.89271 0.00000 0.00000 0.00000 0.00000 1.89271 A17 1.85811 0.00000 0.00000 0.00000 0.00000 1.85811 A18 1.92532 0.00000 0.00000 0.00000 0.00000 1.92532 A19 1.91183 0.00000 0.00000 0.00000 0.00000 1.91183 A20 1.89554 0.00000 0.00000 0.00000 0.00000 1.89553 A21 1.91651 0.00000 0.00000 0.00000 0.00000 1.91651 A22 1.92324 0.00000 0.00000 0.00000 0.00000 1.92324 A23 1.87025 0.00000 0.00000 0.00000 0.00000 1.87025 A24 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A25 1.91831 0.00000 0.00000 0.00000 0.00000 1.91831 A26 1.92898 0.00000 0.00000 0.00000 0.00000 1.92898 A27 1.95009 0.00000 0.00000 0.00000 0.00000 1.95009 A28 1.93445 0.00000 0.00000 0.00000 0.00000 1.93445 A29 1.88100 0.00000 0.00000 0.00000 0.00000 1.88100 A30 1.91047 0.00000 0.00000 0.00000 0.00000 1.91047 A31 1.89760 0.00000 0.00000 0.00000 0.00000 1.89760 A32 1.88866 0.00000 0.00000 0.00000 0.00000 1.88866 A33 1.92668 0.00000 0.00000 0.00000 0.00000 1.92668 A34 1.92374 0.00000 0.00000 0.00000 0.00000 1.92374 A35 1.93221 0.00000 0.00000 0.00000 0.00000 1.93221 A36 1.89564 0.00000 0.00000 0.00000 0.00000 1.89564 A37 1.89626 0.00000 0.00000 0.00000 0.00000 1.89626 A38 1.88836 0.00000 0.00000 0.00000 0.00000 1.88836 A39 1.98016 0.00000 0.00000 0.00000 0.00000 1.98016 A40 2.14043 0.00000 0.00000 0.00000 0.00000 2.14043 A41 2.16223 0.00000 0.00000 0.00000 0.00000 2.16223 A42 1.93139 0.00000 0.00000 0.00000 0.00000 1.93139 A43 2.10353 0.00000 0.00000 0.00000 0.00000 2.10353 A44 2.24804 0.00000 0.00000 0.00000 0.00000 2.24804 A45 1.98884 0.00000 0.00000 0.00000 0.00000 1.98884 A46 2.08800 0.00000 0.00000 0.00000 0.00000 2.08800 A47 2.20627 0.00000 0.00000 0.00000 0.00000 2.20627 A48 2.11534 0.00000 0.00000 0.00000 0.00000 2.11534 A49 2.09638 0.00000 0.00000 0.00000 0.00000 2.09638 A50 2.07146 0.00000 0.00000 0.00000 0.00000 2.07146 A51 2.11046 0.00000 0.00000 0.00000 0.00000 2.11046 A52 2.09816 0.00000 0.00000 0.00000 0.00000 2.09816 A53 2.07444 0.00000 0.00000 0.00000 0.00000 2.07444 A54 2.09183 0.00000 0.00000 0.00000 0.00000 2.09183 A55 2.09830 0.00000 0.00000 0.00000 0.00000 2.09830 A56 2.09302 0.00000 0.00000 0.00000 0.00000 2.09302 A57 2.09555 0.00000 0.00000 0.00000 0.00000 2.09555 A58 2.09712 0.00000 0.00000 0.00000 0.00000 2.09712 A59 2.09051 0.00000 0.00000 0.00000 0.00000 2.09051 A60 2.09198 0.00000 0.00000 0.00000 0.00000 2.09198 A61 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A62 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Job cpu time: 0 days 8 hours 51 minutes 36.3 seconds. File lengths (MBytes): RWF= 1792 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:04:23 2023.