Entering Gaussian System, Link 0=g09 Input=Isavuconazole_GALJUC_2113413_opt_chloroform.com Output=Isavuconazole_GALJUC_2113413_opt_chloroform.log Initial command: /opt/g09_D01/g09/l1.exe "/tmp/Gau-11959.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= 11970. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2023 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, sol vent=chloroform) ---------------------------------------------------------------------- 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=7,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00886 SCF Done: E(RB3LYP) = -1795.43926465 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93386 -24.72467 -24.71208 -19.15432 -14.42538 Alpha occ. eigenvalues -- -14.35987 -14.35984 -14.34309 -14.32824 -10.28537 Alpha occ. eigenvalues -- -10.28095 -10.27830 -10.27610 -10.25540 -10.24820 Alpha occ. eigenvalues -- -10.24151 -10.24096 -10.23892 -10.23682 -10.23418 Alpha occ. eigenvalues -- -10.22838 -10.22499 -10.22217 -10.21969 -10.21883 Alpha occ. eigenvalues -- -10.21373 -10.21327 -10.21115 -10.20995 -10.20683 Alpha occ. eigenvalues -- -10.18877 -7.99504 -5.95886 -5.95523 -5.95239 Alpha occ. eigenvalues -- -1.23145 -1.22443 -1.07911 -1.03954 -0.98652 Alpha occ. eigenvalues -- -0.91439 -0.90715 -0.88212 -0.88068 -0.84615 Alpha occ. eigenvalues -- -0.82833 -0.81760 -0.80326 -0.78050 -0.76992 Alpha occ. eigenvalues -- -0.76002 -0.74337 -0.73569 -0.67827 -0.66481 Alpha occ. eigenvalues -- -0.64978 -0.63628 -0.63154 -0.62576 -0.60890 Alpha occ. eigenvalues -- -0.59769 -0.59567 -0.56535 -0.56340 -0.54668 Alpha occ. eigenvalues -- -0.54015 -0.53767 -0.52530 -0.51775 -0.50144 Alpha occ. eigenvalues -- -0.49328 -0.48338 -0.47985 -0.47391 -0.46587 Alpha occ. eigenvalues -- -0.46446 -0.46274 -0.45334 -0.44630 -0.44344 Alpha occ. eigenvalues -- -0.44049 -0.43683 -0.43291 -0.42956 -0.42644 Alpha occ. eigenvalues -- -0.41925 -0.41222 -0.40531 -0.40379 -0.38771 Alpha occ. eigenvalues -- -0.38620 -0.38262 -0.38088 -0.37456 -0.37026 Alpha occ. eigenvalues -- -0.36609 -0.35961 -0.35456 -0.35188 -0.34479 Alpha occ. eigenvalues -- -0.33729 -0.33272 -0.30594 -0.30323 -0.29216 Alpha occ. eigenvalues -- -0.28906 -0.28743 -0.28199 -0.27498 -0.26953 Alpha occ. eigenvalues -- -0.26217 -0.24716 -0.23703 Alpha virt. eigenvalues -- -0.06946 -0.04012 -0.02657 -0.02067 -0.00730 Alpha virt. eigenvalues -- 0.00143 0.00495 0.02743 0.02885 0.05063 Alpha virt. eigenvalues -- 0.07182 0.07868 0.09067 0.09659 0.09904 Alpha virt. eigenvalues -- 0.11139 0.11620 0.12390 0.12680 0.13209 Alpha virt. eigenvalues -- 0.14183 0.14237 0.14579 0.14960 0.15865 Alpha virt. eigenvalues -- 0.16061 0.16342 0.16903 0.16952 0.17148 Alpha virt. eigenvalues -- 0.17568 0.18506 0.18877 0.19711 0.20367 Alpha virt. eigenvalues -- 0.21594 0.21953 0.22106 0.22562 0.23771 Alpha virt. eigenvalues -- 0.24245 0.24906 0.25652 0.25948 0.26862 Alpha virt. eigenvalues -- 0.27952 0.29240 0.29389 0.30399 0.30958 Alpha virt. eigenvalues -- 0.31856 0.32334 0.33058 0.33915 0.35410 Alpha virt. eigenvalues -- 0.35923 0.37531 0.37950 0.38919 0.39470 Alpha virt. eigenvalues -- 0.41963 0.42417 0.43355 0.45786 0.46806 Alpha virt. eigenvalues -- 0.47661 0.48266 0.48898 0.49560 0.50172 Alpha virt. eigenvalues -- 0.50637 0.51554 0.51972 0.52203 0.52682 Alpha virt. eigenvalues -- 0.53480 0.53562 0.53956 0.54727 0.54981 Alpha virt. eigenvalues -- 0.55462 0.55991 0.56299 0.57012 0.57269 Alpha virt. eigenvalues -- 0.57435 0.57653 0.57902 0.58544 0.58832 Alpha virt. eigenvalues -- 0.59027 0.59508 0.59655 0.60732 0.61172 Alpha virt. eigenvalues -- 0.62135 0.62350 0.63430 0.64096 0.64357 Alpha virt. eigenvalues -- 0.64643 0.65117 0.65247 0.66279 0.66845 Alpha virt. eigenvalues -- 0.68659 0.69042 0.69525 0.70237 0.71197 Alpha virt. eigenvalues -- 0.71515 0.72506 0.72992 0.74104 0.75373 Alpha virt. eigenvalues -- 0.75904 0.76160 0.77020 0.77121 0.77421 Alpha virt. eigenvalues -- 0.78128 0.78353 0.78677 0.79240 0.80335 Alpha virt. eigenvalues -- 0.80517 0.80930 0.81130 0.81555 0.82590 Alpha virt. eigenvalues -- 0.82818 0.83008 0.83661 0.84272 0.84956 Alpha virt. eigenvalues -- 0.85350 0.86033 0.86503 0.86773 0.87227 Alpha virt. eigenvalues -- 0.87570 0.88001 0.88731 0.89338 0.90419 Alpha virt. eigenvalues -- 0.91055 0.91214 0.92470 0.92749 0.93192 Alpha virt. eigenvalues -- 0.94215 0.95037 0.95370 0.96645 0.97043 Alpha virt. eigenvalues -- 0.98533 0.98937 1.00154 1.00756 1.01098 Alpha virt. eigenvalues -- 1.01701 1.03566 1.05577 1.07170 1.08324 Alpha virt. eigenvalues -- 1.09433 1.09893 1.10148 1.10744 1.11955 Alpha virt. eigenvalues -- 1.12785 1.13592 1.15325 1.15999 1.16524 Alpha virt. eigenvalues -- 1.18223 1.18949 1.19538 1.19816 1.21314 Alpha virt. eigenvalues -- 1.21921 1.22457 1.23700 1.26059 1.26656 Alpha virt. eigenvalues -- 1.26878 1.27666 1.28127 1.29582 1.30924 Alpha virt. eigenvalues -- 1.32437 1.33060 1.33521 1.34702 1.35026 Alpha virt. eigenvalues -- 1.35703 1.36151 1.36717 1.37299 1.37691 Alpha virt. eigenvalues -- 1.37852 1.38587 1.39562 1.39796 1.41616 Alpha virt. eigenvalues -- 1.42332 1.42626 1.43245 1.44901 1.45864 Alpha virt. eigenvalues -- 1.46215 1.47540 1.48578 1.49065 1.49629 Alpha virt. eigenvalues -- 1.50264 1.51238 1.52321 1.52534 1.53531 Alpha virt. eigenvalues -- 1.54648 1.56302 1.58323 1.59559 1.61520 Alpha virt. eigenvalues -- 1.62820 1.65268 1.66059 1.67126 1.68518 Alpha virt. eigenvalues -- 1.69020 1.72197 1.73847 1.74176 1.75033 Alpha virt. eigenvalues -- 1.75953 1.76583 1.76904 1.77868 1.78657 Alpha virt. eigenvalues -- 1.79361 1.79538 1.81026 1.81274 1.81968 Alpha virt. eigenvalues -- 1.82310 1.83248 1.83562 1.84941 1.85483 Alpha virt. eigenvalues -- 1.85987 1.87254 1.87688 1.88647 1.89765 Alpha virt. eigenvalues -- 1.90756 1.90897 1.91985 1.92388 1.92692 Alpha virt. eigenvalues -- 1.92993 1.93264 1.93594 1.94188 1.95395 Alpha virt. eigenvalues -- 1.95587 1.95999 1.96362 1.97126 1.97467 Alpha virt. eigenvalues -- 1.99314 2.00070 2.01518 2.01842 2.03822 Alpha virt. eigenvalues -- 2.04267 2.05360 2.05685 2.06041 2.06829 Alpha virt. eigenvalues -- 2.08280 2.08783 2.09421 2.10214 2.10396 Alpha virt. eigenvalues -- 2.10794 2.12430 2.13175 2.14022 2.15080 Alpha virt. eigenvalues -- 2.15523 2.16979 2.19847 2.20948 2.21768 Alpha virt. eigenvalues -- 2.22094 2.23207 2.23523 2.25316 2.25699 Alpha virt. eigenvalues -- 2.26383 2.27208 2.27914 2.28622 2.29147 Alpha virt. eigenvalues -- 2.29659 2.31207 2.31346 2.31724 2.32396 Alpha virt. eigenvalues -- 2.33655 2.34035 2.35086 2.35395 2.36098 Alpha virt. eigenvalues -- 2.38239 2.38575 2.39261 2.39512 2.40009 Alpha virt. eigenvalues -- 2.40285 2.41851 2.43098 2.43935 2.45045 Alpha virt. eigenvalues -- 2.46324 2.47772 2.48131 2.48745 2.49183 Alpha virt. eigenvalues -- 2.49604 2.50460 2.50739 2.52327 2.53028 Alpha virt. eigenvalues -- 2.54649 2.56030 2.56650 2.56829 2.58014 Alpha virt. eigenvalues -- 2.58218 2.58968 2.60595 2.61382 2.62140 Alpha virt. eigenvalues -- 2.62555 2.63678 2.64062 2.64500 2.65005 Alpha virt. eigenvalues -- 2.65195 2.67751 2.67939 2.68952 2.69286 Alpha virt. eigenvalues -- 2.70532 2.72051 2.73390 2.74438 2.74604 Alpha virt. eigenvalues -- 2.76144 2.77299 2.78640 2.80088 2.81239 Alpha virt. eigenvalues -- 2.81864 2.82866 2.83453 2.85350 2.87049 Alpha virt. eigenvalues -- 2.88158 2.89720 2.90313 2.91889 2.93066 Alpha virt. eigenvalues -- 2.94962 2.95923 3.00632 3.02312 3.04472 Alpha virt. eigenvalues -- 3.04543 3.05434 3.06718 3.07547 3.11137 Alpha virt. eigenvalues -- 3.12548 3.16351 3.16781 3.18368 3.20048 Alpha virt. eigenvalues -- 3.21609 3.24132 3.25207 3.28105 3.31998 Alpha virt. eigenvalues -- 3.34787 3.35088 3.37283 3.38416 3.44405 Alpha virt. eigenvalues -- 3.45571 3.46529 3.47235 3.48165 3.49947 Alpha virt. eigenvalues -- 3.50925 3.55370 3.56871 3.75733 3.77501 Alpha virt. eigenvalues -- 3.81869 3.93706 4.01634 4.03615 4.03958 Alpha virt. eigenvalues -- 4.07680 4.09318 4.10946 4.12883 4.13720 Alpha virt. eigenvalues -- 4.16815 4.20023 4.22171 4.24660 4.29200 Alpha virt. eigenvalues -- 4.31744 4.35872 4.38104 4.41040 4.42252 Alpha virt. eigenvalues -- 4.43020 4.45437 4.50740 4.61583 4.62406 Alpha virt. eigenvalues -- 4.65822 4.73410 4.83554 4.89009 5.26245 Alpha virt. eigenvalues -- 5.69429 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348912 -0.000065 0.000000 -0.000384 -0.000006 -0.000003 2 F -0.000065 9.102826 0.000000 0.000017 -0.000010 -0.000001 3 F 0.000000 0.000000 9.087418 0.000000 0.000000 0.000000 4 O -0.000384 0.000017 0.000000 8.229214 -0.002249 0.002833 5 N -0.000006 -0.000010 0.000000 -0.002249 6.676284 0.285703 6 N -0.000003 -0.000001 0.000000 0.002833 0.285703 6.794060 7 N 0.000000 0.000000 0.000000 -0.000048 -0.075175 -0.064452 8 N -0.081017 0.000000 0.000000 -0.013955 -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 0.000302 -0.110414 0.464457 11 C 0.000000 -0.000013 0.000000 0.000621 0.382469 -0.101824 12 C 0.001237 -0.006786 0.000000 -0.056238 0.253278 -0.051051 13 C 0.001281 0.001580 -0.000029 0.226997 -0.048573 -0.002286 14 C -0.055158 -0.007240 0.000000 -0.044892 0.003533 0.000009 15 C 0.000499 -0.000123 0.000000 -0.005888 -0.000079 0.000000 16 C 0.297053 0.000255 0.000000 -0.009695 0.000101 -0.000046 17 C 0.305552 0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.075358 0.000000 0.000000 0.000431 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004032 0.000000 0.000000 0.000074 0.000000 -0.000004 21 C 0.000275 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000017 0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000054 0.000000 0.000000 -0.000102 0.000000 0.000004 26 C -0.000194 -0.059706 0.003452 -0.045725 -0.003350 -0.000053 27 C 0.000003 0.002796 -0.038757 -0.008090 0.000933 0.000021 28 C 0.000000 -0.000045 0.290650 0.000737 -0.000010 0.000001 29 C 0.000000 0.002825 -0.043775 -0.000005 0.000010 0.000000 30 C -0.000001 -0.042497 0.003254 -0.000064 -0.000006 0.000000 31 C -0.000028 0.278170 0.000108 0.002943 -0.000958 -0.000013 32 H 0.000000 0.000000 0.000000 0.000003 0.005673 -0.049724 33 H 0.000000 -0.000066 0.000000 0.000023 -0.044152 0.003721 34 H 0.001029 0.000001 0.000000 0.278715 -0.000770 0.003285 35 H -0.002010 0.016502 0.000000 0.003532 0.000008 -0.000002 36 H -0.030314 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000049 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000057 0.000000 0.000000 0.000107 0.000000 -0.000005 41 H 0.000000 -0.000015 -0.000861 0.016686 -0.000027 0.000005 42 H 0.000000 -0.000019 -0.001085 0.000000 0.000000 0.000000 43 H 0.000000 0.000026 -0.000018 0.000000 0.000000 0.000000 44 H 0.000113 0.015261 0.000000 0.003300 -0.031749 0.003065 45 H -0.000631 0.000122 0.000000 -0.002203 -0.033315 0.005221 46 H 0.000128 -0.000005 0.000000 0.011833 -0.000001 0.000000 47 H 0.003060 -0.000002 0.000000 0.000165 0.000001 0.000000 48 H -0.000256 0.000044 0.000000 0.000036 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.081017 0.000000 0.000000 0.000000 0.001237 2 F 0.000000 0.000000 0.000000 0.000000 -0.000013 -0.006786 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000048 -0.013955 0.000000 0.000302 0.000621 -0.056238 5 N -0.075175 -0.000020 0.000000 -0.110414 0.382469 0.253278 6 N -0.064452 -0.000041 0.000000 0.464457 -0.101824 -0.051051 7 N 6.743249 0.000000 0.000000 0.451387 0.507449 0.005818 8 N 0.000000 6.961086 0.000000 0.000000 -0.000003 -0.005119 9 N 0.000000 0.000000 6.724145 0.000000 0.000000 0.000000 10 C 0.451387 0.000000 0.000000 4.687693 -0.115671 0.008201 11 C 0.507449 -0.000003 0.000000 -0.115671 4.688093 -0.036951 12 C 0.005818 -0.005119 0.000000 0.008201 -0.036951 5.035950 13 C -0.000005 -0.003262 0.000000 0.000277 -0.003496 0.329518 14 C 0.000000 -0.056963 0.000000 0.000004 0.000102 -0.062378 15 C 0.000000 -0.005240 0.000000 0.000000 0.000000 0.004650 16 C 0.000000 0.405511 0.000000 0.000001 -0.000009 -0.007853 17 C 0.000000 -0.099113 0.000000 0.000000 0.000000 -0.000063 18 C 0.000000 0.399864 0.000000 0.000000 0.000000 0.000010 19 C 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0.000003 0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.565085 -0.023156 -0.000013 0.000000 -0.000006 45 H 0.000000 -0.023156 0.556500 -0.000009 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000009 0.570860 -0.028497 -0.026720 47 H 0.000000 0.000000 -0.000003 -0.028497 0.587001 -0.027943 48 H -0.000001 -0.000006 -0.000005 -0.026720 -0.027943 0.577894 Mulliken charges: 1 1 S 0.282169 2 F -0.303831 3 F -0.300356 4 O -0.588996 5 N -0.257131 6 N -0.292877 7 N -0.493138 8 N -0.514525 9 N -0.519094 10 C 0.210302 11 C 0.279898 12 C -0.074769 13 C 0.271290 14 C -0.118827 15 C -0.310445 16 C 0.086998 17 C -0.342831 18 C 0.267056 19 C 0.252818 20 C 0.102231 21 C -0.131582 22 C -0.090766 23 C 0.096849 24 C -0.086876 25 C -0.120636 26 C -0.002614 27 C -0.161307 28 C 0.355888 29 C -0.144063 30 C -0.136756 31 C 0.309510 32 H 0.125519 33 H 0.149223 34 H 0.336508 35 H 0.129513 36 H 0.165702 37 H 0.116299 38 H 0.130132 39 H 0.130407 40 H 0.127096 41 H 0.139248 42 H 0.127785 43 H 0.129566 44 H 0.146835 45 H 0.150052 46 H 0.129760 47 H 0.118967 48 H 0.123796 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.282169 2 F -0.303831 3 F -0.300356 4 O -0.252488 5 N -0.257131 6 N -0.292877 7 N -0.493138 8 N -0.514525 9 N -0.519094 10 C 0.335821 11 C 0.429120 12 C 0.222118 13 C 0.271290 14 C 0.010686 15 C 0.062078 16 C 0.086998 17 C -0.177128 18 C 0.267056 19 C 0.252818 20 C 0.102231 21 C -0.015282 22 C 0.039366 23 C 0.096849 24 C 0.043531 25 C 0.006460 26 C -0.002614 27 C -0.022058 28 C 0.355888 29 C -0.016278 30 C -0.007190 31 C 0.309510 Electronic spatial extent (au): = 100097.2372 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.2035 Y= 0.8142 Z= -3.1573 Tot= 10.7118 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.4225 YY= -190.3311 ZZ= -230.8753 XY= -82.7058 XZ= -78.5916 YZ= -7.5352 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4538 YY= 16.5452 ZZ= -23.9990 XY= -82.7058 XZ= -78.5916 YZ= -7.5352 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -282.7517 YYY= -4989.3721 ZZZ= -3864.5015 XYY= -867.1651 XXY= -1665.8397 XXZ= -1198.7805 XZZ= -898.4531 YZZ= -1559.7134 YYZ= -1192.6424 XYZ= -481.2672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4101.3371 YYYY= -91707.8008 ZZZZ= -58501.8354 XXXY= -2090.9548 XXXZ= -2708.1710 YYYX= -10323.5017 YYYZ= -26793.3047 ZZZX= -11436.4486 ZZZY= -23858.6366 XXYY= -16025.9007 XXZZ= -10750.2798 YYZZ= -21659.2216 XXYZ= -8380.9430 YYXZ= -4325.3433 ZZXY= -4769.3972 N-N= 3.103109969453D+03 E-N=-1.040705807535D+04 KE= 1.781553796025D+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 0.000961882 -0.000514524 0.000526032 2 9 0.000999525 -0.000411821 -0.000133249 3 9 0.002279725 -0.000710185 -0.001232121 4 8 0.001666793 -0.000834740 0.003636930 5 7 0.001415736 0.001504347 -0.001313731 6 7 0.000250812 0.001126567 -0.001203866 7 7 0.002016494 -0.000095299 0.001089819 8 7 0.001670650 0.000113436 -0.000555348 9 7 0.000827264 -0.000440515 0.000703029 10 6 0.002898350 0.000201885 0.001782048 11 6 -0.004565686 -0.001719994 -0.000962334 12 6 -0.002533369 -0.000472330 0.000069027 13 6 -0.001391087 0.000291709 -0.000474000 14 6 -0.000258043 0.000197565 -0.000075480 15 6 0.000027883 -0.000202007 -0.000530780 16 6 -0.001349829 0.000546921 0.000048371 17 6 -0.000417654 -0.000151976 0.000499334 18 6 -0.000449892 0.000323901 -0.000173702 19 6 -0.001288014 0.000733476 -0.001198285 20 6 -0.000134359 -0.000086620 -0.000109608 21 6 -0.000894946 0.000460266 0.000902482 22 6 -0.000349457 -0.000046456 0.001406161 23 6 -0.000368986 0.000203177 -0.000277659 24 6 0.001464859 -0.000452236 -0.000789928 25 6 0.000577037 -0.000082970 -0.000407120 26 6 -0.000093645 0.000190097 0.000096981 27 6 0.000686638 -0.000000127 -0.000297263 28 6 -0.003045694 0.000907307 0.001793368 29 6 0.000374998 0.000025380 -0.000587750 30 6 -0.000300196 0.000167871 -0.000075404 31 6 -0.000571367 0.000236849 0.000052239 32 1 -0.000082027 -0.000049566 0.000020065 33 1 -0.000016457 -0.000358374 0.000610451 34 1 -0.000848835 -0.000141501 -0.002486351 35 1 0.000609301 -0.000264523 0.000163730 36 1 -0.000057225 0.000227791 -0.000410444 37 1 0.000616601 -0.000408380 -0.000091009 38 1 -0.000295437 0.000183973 -0.000526936 39 1 -0.000452951 0.000168060 -0.000176497 40 1 0.000130365 -0.000256882 0.000414601 41 1 -0.000298755 -0.000017163 -0.000314502 42 1 -0.000324115 -0.000010214 0.000379582 43 1 0.000489263 -0.000256966 0.000015803 44 1 0.000543809 -0.000540851 0.000279609 45 1 -0.000306335 0.000124248 -0.000634407 46 1 -0.000467674 0.000154561 0.000022774 47 1 0.000788560 0.000685280 -0.000117957 48 1 -0.000134509 -0.000248446 0.000643296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004565686 RMS 0.000962128 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 0.003715838 RMS 0.000583226 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00344 0.00620 Eigenvalues --- 0.01034 0.01111 0.01149 0.01368 0.01555 Eigenvalues --- 0.01599 0.01606 0.01652 0.01652 0.01737 Eigenvalues --- 0.01918 0.02018 0.02022 0.02086 0.02093 Eigenvalues --- 0.02112 0.02114 0.02129 0.02130 0.02155 Eigenvalues --- 0.02161 0.02164 0.02168 0.02169 0.02189 Eigenvalues --- 0.02194 0.02208 0.02219 0.02226 0.02287 Eigenvalues --- 0.02395 0.02454 0.02488 0.03895 0.04140 Eigenvalues --- 0.04646 0.04980 0.05357 0.05527 0.05547 Eigenvalues --- 0.05798 0.05961 0.07208 0.09628 0.12917 Eigenvalues --- 0.15995 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16232 Eigenvalues --- 0.16741 0.17338 0.17900 0.22000 0.22031 Eigenvalues --- 0.22381 0.22963 0.23133 0.23500 0.23674 Eigenvalues --- 0.23969 0.24000 0.24602 0.24983 0.24992 Eigenvalues --- 0.24996 0.24997 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25444 0.26478 0.28217 Eigenvalues --- 0.29251 0.29339 0.31248 0.32061 0.34284 Eigenvalues --- 0.34382 0.34410 0.34499 0.34594 0.34683 Eigenvalues --- 0.35272 0.35320 0.35383 0.35386 0.35423 Eigenvalues --- 0.35463 0.35530 0.35739 0.35790 0.35822 Eigenvalues --- 0.35954 0.38281 0.40559 0.41148 0.41841 Eigenvalues --- 0.42306 0.42691 0.43953 0.44740 0.44773 Eigenvalues --- 0.46048 0.46063 0.46078 0.46370 0.46371 Eigenvalues --- 0.47212 0.47530 0.47560 0.48333 0.50265 Eigenvalues --- 0.51643 0.51812 0.52840 0.55451 0.57459 Eigenvalues --- 0.60880 0.63311 1.25506 RFO step: Lambda=-5.33982727D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04315129 RMS(Int)= 0.00047293 Iteration 2 RMS(Cart)= 0.00078390 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32025 -0.00044 0.00000 -0.00150 -0.00150 3.31875 R2 3.26605 -0.00073 0.00000 -0.00233 -0.00233 3.26372 R3 2.58080 -0.00099 0.00000 -0.00191 -0.00191 2.57889 R4 2.54733 0.00268 0.00000 0.00482 0.00482 2.55215 R5 2.66511 0.00142 0.00000 0.00322 0.00322 2.66833 R6 1.84942 -0.00214 0.00000 -0.00413 -0.00413 1.84529 R7 2.57336 0.00114 0.00000 0.00187 0.00187 2.57523 R8 2.55869 -0.00220 0.00000 -0.00426 -0.00426 2.55443 R9 2.73958 0.00195 0.00000 0.00510 0.00510 2.74468 R10 2.50245 0.00036 0.00000 0.00063 0.00064 2.50308 R11 2.57662 0.00026 0.00000 0.00079 0.00079 2.57741 R12 2.49712 0.00372 0.00000 0.00616 0.00616 2.50328 R13 2.46442 0.00056 0.00000 0.00088 0.00088 2.46530 R14 2.61908 0.00041 0.00000 0.00091 0.00091 2.61999 R15 2.19877 0.00117 0.00000 0.00093 0.00093 2.19970 R16 2.04412 -0.00006 0.00000 -0.00018 -0.00018 2.04394 R17 2.04361 -0.00058 0.00000 -0.00161 -0.00161 2.04201 R18 2.95592 -0.00037 0.00000 -0.00140 -0.00140 2.95452 R19 2.06339 -0.00081 0.00000 -0.00234 -0.00234 2.06105 R20 2.06193 -0.00059 0.00000 -0.00169 -0.00169 2.06024 R21 2.98092 -0.00111 0.00000 -0.00437 -0.00437 2.97655 R22 2.89483 0.00034 0.00000 0.00115 0.00115 2.89598 R23 2.91667 -0.00032 0.00000 -0.00114 -0.00114 2.91553 R24 2.85541 -0.00037 0.00000 -0.00119 -0.00119 2.85422 R25 2.06690 -0.00067 0.00000 -0.00194 -0.00194 2.06496 R26 2.06497 -0.00046 0.00000 -0.00134 -0.00134 2.06362 R27 2.06854 -0.00104 0.00000 -0.00304 -0.00304 2.06550 R28 2.06644 -0.00069 0.00000 -0.00199 -0.00199 2.06445 R29 2.59478 0.00010 0.00000 0.00019 0.00019 2.59497 R30 2.04153 -0.00036 0.00000 -0.00100 -0.00100 2.04053 R31 2.78536 -0.00019 0.00000 -0.00055 -0.00055 2.78482 R32 2.70801 -0.00073 0.00000 -0.00181 -0.00181 2.70620 R33 2.65684 0.00064 0.00000 0.00143 0.00143 2.65827 R34 2.65540 0.00078 0.00000 0.00174 0.00174 2.65714 R35 2.62297 -0.00046 0.00000 -0.00096 -0.00096 2.62201 R36 2.05158 -0.00071 0.00000 -0.00200 -0.00200 2.04958 R37 2.65617 0.00066 0.00000 0.00148 0.00148 2.65764 R38 2.05053 -0.00047 0.00000 -0.00133 -0.00133 2.04920 R39 2.65401 0.00053 0.00000 0.00119 0.00119 2.65520 R40 2.62538 -0.00052 0.00000 -0.00110 -0.00110 2.62428 R41 2.05057 -0.00039 0.00000 -0.00109 -0.00109 2.04948 R42 2.04823 -0.00040 0.00000 -0.00112 -0.00112 2.04711 R43 2.64475 0.00015 0.00000 0.00033 0.00033 2.64508 R44 2.64429 -0.00029 0.00000 -0.00064 -0.00064 2.64364 R45 2.62626 -0.00024 0.00000 -0.00049 -0.00049 2.62577 R46 2.04491 -0.00034 0.00000 -0.00094 -0.00094 2.04397 R47 2.62576 -0.00016 0.00000 -0.00034 -0.00034 2.62541 R48 2.63520 -0.00031 0.00000 -0.00069 -0.00069 2.63451 R49 2.04930 -0.00040 0.00000 -0.00112 -0.00112 2.04818 R50 2.62310 -0.00004 0.00000 -0.00009 -0.00009 2.62301 R51 2.04993 -0.00051 0.00000 -0.00144 -0.00144 2.04849 A1 1.55686 0.00036 0.00000 0.00108 0.00109 1.55795 A2 1.86811 -0.00090 0.00000 -0.00563 -0.00563 1.86249 A3 1.90870 -0.00025 0.00000 -0.00173 -0.00173 1.90698 A4 2.10113 0.00135 0.00000 0.00574 0.00574 2.10688 A5 2.27278 -0.00109 0.00000 -0.00399 -0.00399 2.26879 A6 1.78377 0.00189 0.00000 0.00706 0.00706 1.79083 A7 1.78482 0.00091 0.00000 0.00523 0.00523 1.79005 A8 1.96765 -0.00081 0.00000 -0.00289 -0.00288 1.96478 A9 2.01550 -0.00207 0.00000 -0.00856 -0.00856 2.00694 A10 2.12060 0.00096 0.00000 0.00382 0.00382 2.12442 A11 2.14705 0.00111 0.00000 0.00476 0.00475 2.15181 A12 1.93197 -0.00047 0.00000 -0.00199 -0.00200 1.92998 A13 2.14624 -0.00015 0.00000 -0.00143 -0.00143 2.14481 A14 2.20494 0.00062 0.00000 0.00341 0.00341 2.20835 A15 1.97666 -0.00065 0.00000 -0.00272 -0.00273 1.97393 A16 1.90161 0.00003 0.00000 -0.00195 -0.00195 1.89966 A17 1.84991 0.00061 0.00000 0.00648 0.00648 1.85639 A18 1.92311 0.00022 0.00000 -0.00076 -0.00077 1.92234 A19 1.91395 -0.00001 0.00000 0.00067 0.00067 1.91463 A20 1.89585 -0.00019 0.00000 -0.00148 -0.00148 1.89437 A21 1.92172 0.00015 0.00000 -0.00044 -0.00047 1.92125 A22 1.92211 -0.00063 0.00000 -0.00585 -0.00587 1.91624 A23 1.86406 0.00060 0.00000 0.00831 0.00832 1.87237 A24 1.91004 -0.00009 0.00000 -0.00390 -0.00391 1.90613 A25 1.91563 -0.00039 0.00000 -0.00102 -0.00102 1.91461 A26 1.92995 0.00038 0.00000 0.00316 0.00316 1.93311 A27 1.94793 0.00025 0.00000 -0.00031 -0.00032 1.94761 A28 1.93787 -0.00117 0.00000 -0.00959 -0.00959 1.92828 A29 1.88237 0.00031 0.00000 0.00288 0.00289 1.88526 A30 1.91027 0.00062 0.00000 0.00182 0.00180 1.91207 A31 1.89765 -0.00024 0.00000 0.00228 0.00228 1.89992 A32 1.88612 0.00024 0.00000 0.00329 0.00329 1.88941 A33 1.92399 0.00009 0.00000 0.00091 0.00091 1.92490 A34 1.92724 -0.00026 0.00000 -0.00234 -0.00234 1.92489 A35 1.93097 0.00014 0.00000 0.00118 0.00118 1.93215 A36 1.89727 0.00002 0.00000 -0.00053 -0.00054 1.89674 A37 1.89421 0.00003 0.00000 0.00157 0.00157 1.89578 A38 1.88926 -0.00001 0.00000 -0.00078 -0.00078 1.88848 A39 1.97935 0.00021 0.00000 0.00099 0.00098 1.98033 A40 2.13042 0.00094 0.00000 0.00379 0.00377 2.13419 A41 2.17305 -0.00114 0.00000 -0.00450 -0.00452 2.16853 A42 1.93257 -0.00028 0.00000 -0.00139 -0.00139 1.93118 A43 2.10673 -0.00017 0.00000 -0.00120 -0.00120 2.10553 A44 2.24360 0.00045 0.00000 0.00265 0.00265 2.24625 A45 1.98827 0.00052 0.00000 0.00221 0.00220 1.99047 A46 2.08721 -0.00014 0.00000 -0.00059 -0.00059 2.08662 A47 2.20761 -0.00038 0.00000 -0.00158 -0.00158 2.20603 A48 2.11780 -0.00041 0.00000 -0.00168 -0.00168 2.11613 A49 2.09609 -0.00009 0.00000 -0.00040 -0.00040 2.09569 A50 2.06929 0.00050 0.00000 0.00208 0.00208 2.07136 A51 2.11159 -0.00028 0.00000 -0.00112 -0.00112 2.11047 A52 2.09601 0.00036 0.00000 0.00193 0.00193 2.09793 A53 2.07542 -0.00008 0.00000 -0.00078 -0.00078 2.07465 A54 2.09440 -0.00049 0.00000 -0.00206 -0.00206 2.09234 A55 2.10054 -0.00018 0.00000 -0.00163 -0.00163 2.09890 A56 2.08821 0.00067 0.00000 0.00370 0.00370 2.09191 A57 2.09713 -0.00040 0.00000 -0.00166 -0.00167 2.09546 A58 2.10074 -0.00062 0.00000 -0.00257 -0.00257 2.09817 A59 2.08532 0.00102 0.00000 0.00423 0.00423 2.08955 A60 2.09591 -0.00072 0.00000 -0.00310 -0.00310 2.09281 A61 2.08823 0.00070 0.00000 0.00368 0.00368 2.09191 A62 2.09905 0.00002 0.00000 -0.00059 -0.00059 2.09846 A63 2.10982 -0.00003 0.00000 -0.00003 -0.00003 2.10980 A64 2.08094 0.00031 0.00000 0.00184 0.00184 2.08278 A65 2.09240 -0.00028 0.00000 -0.00182 -0.00182 2.09058 A66 2.10196 0.00108 0.00000 0.00427 0.00427 2.10623 A67 2.14143 -0.00082 0.00000 -0.00329 -0.00330 2.13813 A68 2.03966 -0.00026 0.00000 -0.00095 -0.00095 2.03871 A69 2.09578 -0.00022 0.00000 -0.00087 -0.00088 2.09490 A70 2.08856 0.00023 0.00000 0.00122 0.00121 2.08977 A71 2.09883 -0.00001 0.00000 -0.00032 -0.00032 2.09851 A72 2.07182 -0.00050 0.00000 -0.00204 -0.00204 2.06978 A73 2.07506 0.00004 0.00000 0.00012 0.00012 2.07518 A74 2.13630 0.00046 0.00000 0.00192 0.00192 2.13822 A75 2.06308 -0.00028 0.00000 -0.00125 -0.00125 2.06183 A76 2.09698 0.00045 0.00000 0.00254 0.00254 2.09952 A77 2.12313 -0.00017 0.00000 -0.00129 -0.00129 2.12184 A78 2.08072 -0.00006 0.00000 -0.00029 -0.00029 2.08043 A79 2.12286 -0.00018 0.00000 -0.00120 -0.00120 2.12166 A80 2.07960 0.00025 0.00000 0.00149 0.00149 2.08110 A81 2.08367 -0.00075 0.00000 -0.00301 -0.00301 2.08066 A82 2.04869 0.00040 0.00000 0.00156 0.00156 2.05025 A83 2.15083 0.00036 0.00000 0.00145 0.00145 2.15227 A84 3.13962 0.00007 0.00000 0.00436 0.00436 3.14398 A85 3.14442 -0.00010 0.00000 -0.00575 -0.00575 3.13867 D1 -0.00067 -0.00001 0.00000 -0.00181 -0.00181 -0.00249 D2 3.11304 0.00011 0.00000 0.00900 0.00903 3.12207 D3 0.00675 0.00001 0.00000 0.00101 0.00101 0.00777 D4 -3.11108 -0.00005 0.00000 -0.00137 -0.00136 -3.11245 D5 1.16727 0.00073 0.00000 0.04927 0.04927 1.21654 D6 -0.94057 0.00115 0.00000 0.05817 0.05816 -0.88240 D7 -3.03695 0.00070 0.00000 0.05268 0.05270 -2.98426 D8 0.00300 0.00001 0.00000 0.00011 0.00011 0.00311 D9 3.11201 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-0.00915 -3.12770 D28 0.01114 0.00000 0.00000 -0.00130 -0.00129 0.00984 D29 3.13872 0.00003 0.00000 0.00086 0.00086 3.13958 D30 0.87197 0.00077 0.00000 0.05317 0.05317 0.92514 D31 2.98704 0.00002 0.00000 0.04314 0.04314 3.03018 D32 -1.17523 0.00018 0.00000 0.04391 0.04392 -1.13131 D33 3.00687 0.00051 0.00000 0.04816 0.04816 3.05503 D34 -1.16125 -0.00023 0.00000 0.03813 0.03813 -1.12312 D35 0.95967 -0.00007 0.00000 0.03890 0.03890 0.99858 D36 -1.19035 0.00041 0.00000 0.04628 0.04629 -1.14407 D37 0.92472 -0.00033 0.00000 0.03626 0.03625 0.96097 D38 3.04564 -0.00017 0.00000 0.03703 0.03703 3.08267 D39 -1.04384 -0.00033 0.00000 -0.00723 -0.00722 -1.05106 D40 1.09267 -0.00019 0.00000 -0.01195 -0.01193 1.08074 D41 -3.12714 -0.00038 0.00000 -0.01168 -0.01167 -3.13881 D42 3.12451 -0.00005 0.00000 -0.00047 -0.00048 3.12403 D43 -1.02217 0.00009 0.00000 -0.00519 -0.00519 -1.02736 D44 1.04121 -0.00010 0.00000 -0.00492 -0.00493 1.03627 D45 1.01225 0.00025 0.00000 0.00132 0.00132 1.01357 D46 -3.13442 0.00038 0.00000 -0.00340 -0.00339 -3.13782 D47 -1.07105 0.00020 0.00000 -0.00313 -0.00313 -1.07419 D48 -0.02489 -0.00006 0.00000 0.02395 0.02396 -0.00093 D49 3.13503 -0.00008 0.00000 0.02235 0.02236 -3.12579 D50 2.05802 0.00025 0.00000 0.02770 0.02770 2.08572 D51 -1.06524 0.00023 0.00000 0.02610 0.02610 -1.03914 D52 -2.11622 0.00013 0.00000 0.02420 0.02419 -2.09204 D53 1.04369 0.00011 0.00000 0.02260 0.02259 1.06629 D54 1.00616 -0.00032 0.00000 0.00016 0.00016 1.00632 D55 3.10286 -0.00041 0.00000 -0.00142 -0.00142 3.10143 D56 -1.08912 -0.00050 0.00000 -0.00315 -0.00315 -1.09227 D57 -1.14610 0.00057 0.00000 0.01131 0.01132 -1.13478 D58 0.95060 0.00048 0.00000 0.00973 0.00973 0.96033 D59 3.04180 0.00038 0.00000 0.00800 0.00800 3.04981 D60 3.08040 0.00006 0.00000 0.00499 0.00499 3.08539 D61 -1.10609 -0.00003 0.00000 0.00341 0.00341 -1.10268 D62 0.98512 -0.00013 0.00000 0.00168 0.00168 0.98680 D63 2.36600 0.00005 0.00000 0.01880 0.01880 2.38480 D64 -0.80664 0.00020 0.00000 0.03095 0.03094 -0.77570 D65 -1.75899 0.00000 0.00000 0.01315 0.01316 -1.74584 D66 1.35155 0.00015 0.00000 0.02530 0.02530 1.37685 D67 0.30489 0.00020 0.00000 0.01881 0.01881 0.32371 D68 -2.86775 0.00035 0.00000 0.03095 0.03095 -2.83679 D69 -0.01140 -0.00001 0.00000 -0.00011 -0.00011 -0.01151 D70 -3.13784 -0.00004 0.00000 -0.00245 -0.00245 -3.14029 D71 3.10407 0.00003 0.00000 0.00243 0.00243 3.10651 D72 -0.02236 0.00000 0.00000 0.00009 0.00009 -0.02227 D73 2.88869 -0.00006 0.00000 -0.00392 -0.00392 2.88478 D74 -0.25710 -0.00003 0.00000 -0.00234 -0.00234 -0.25944 D75 -0.26883 -0.00002 0.00000 -0.00144 -0.00144 -0.27027 D76 2.86856 0.00001 0.00000 0.00014 0.00013 2.86869 D77 3.12638 0.00004 0.00000 0.00211 0.00211 3.12850 D78 -0.03512 0.00008 0.00000 0.00389 0.00390 -0.03122 D79 -0.01107 0.00001 0.00000 0.00057 0.00056 -0.01050 D80 3.11061 0.00005 0.00000 0.00235 0.00235 3.11296 D81 -3.12909 -0.00005 0.00000 -0.00238 -0.00238 -3.13147 D82 0.00616 -0.00009 0.00000 -0.00433 -0.00433 0.00182 D83 0.00842 -0.00002 0.00000 -0.00086 -0.00086 0.00756 D84 -3.13952 -0.00006 0.00000 -0.00281 -0.00281 3.14085 D85 0.00567 0.00001 0.00000 0.00035 0.00035 0.00602 D86 3.13801 0.00002 0.00000 0.00076 0.00075 3.13877 D87 -3.11624 -0.00003 0.00000 -0.00144 -0.00144 -3.11769 D88 0.01610 -0.00002 0.00000 -0.00104 -0.00104 0.01506 D89 3.14157 -0.00002 0.00000 -0.00097 -0.00097 3.14060 D90 0.00254 -0.00002 0.00000 -0.00099 -0.00099 0.00155 D91 0.00916 -0.00003 0.00000 -0.00135 -0.00135 0.00781 D92 -3.12987 -0.00003 0.00000 -0.00136 -0.00137 -3.13124 D93 3.13901 0.00001 0.00000 0.00068 0.00068 3.13969 D94 -0.00067 0.00005 0.00000 0.00225 0.00225 0.00158 D95 -0.00515 0.00001 0.00000 0.00070 0.00070 -0.00445 D96 3.13836 0.00005 0.00000 0.00226 0.00227 3.14062 D97 -0.00041 0.00001 0.00000 0.00023 0.00023 -0.00018 D98 -3.13561 0.00005 0.00000 0.00218 0.00218 -3.13344 D99 3.13926 -0.00003 0.00000 -0.00134 -0.00134 3.13792 D100 0.00405 0.00001 0.00000 0.00061 0.00061 0.00466 D101 -3.12606 -0.00002 0.00000 -0.00153 -0.00154 -3.12759 D102 0.00933 0.00009 0.00000 0.00362 0.00362 0.01295 D103 -0.00175 -0.00001 0.00000 -0.00006 -0.00006 -0.00181 D104 3.13364 0.00011 0.00000 0.00509 0.00510 3.13873 D105 -0.01417 0.00008 0.00000 0.00355 0.00355 -0.01063 D106 3.12518 0.00003 0.00000 0.00144 0.00144 3.12662 D107 -3.13805 0.00004 0.00000 0.00196 0.00196 -3.13610 D108 0.00130 0.00000 0.00000 -0.00015 -0.00015 0.00115 D109 -3.14020 -0.00002 0.00000 -0.00081 -0.00081 -3.14101 D110 0.00108 0.00001 0.00000 0.00013 0.00013 0.00121 D111 0.00763 -0.00013 0.00000 -0.00600 -0.00599 0.00164 D112 -3.13427 -0.00011 0.00000 -0.00505 -0.00505 -3.13932 D113 3.14145 0.00003 0.00000 0.00094 0.00095 -3.14079 D114 -0.00156 0.00003 0.00000 0.00133 0.00133 -0.00023 D115 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D116 3.14035 0.00001 0.00000 0.00038 0.00038 3.14073 D117 -0.00065 -0.00001 0.00000 -0.00020 -0.00020 -0.00085 D118 -3.14104 -0.00002 0.00000 -0.00073 -0.00073 3.14141 D119 -3.14081 -0.00001 0.00000 -0.00059 -0.00059 -3.14140 D120 0.00199 -0.00002 0.00000 -0.00112 -0.00112 0.00087 D121 3.13930 -0.00004 0.00000 -0.00179 -0.00179 3.13751 D122 -0.00010 0.00001 0.00000 0.00029 0.00028 0.00019 D123 -0.00347 -0.00003 0.00000 -0.00128 -0.00128 -0.00475 D124 3.14032 0.00002 0.00000 0.00080 0.00080 3.14112 Item Value Threshold Converged? Maximum Force 0.003716 0.000002 NO RMS Force 0.000583 0.000001 NO Maximum Displacement 0.169779 0.000006 NO RMS Displacement 0.043223 0.000004 NO Predicted change in Energy=-2.763149D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.999992 7.919006 6.674155 2 9 0 -1.983788 10.866205 2.817228 3 9 0 2.346983 9.359269 -0.112269 4 8 0 1.077886 8.388557 4.439203 5 7 0 1.126473 11.185075 5.104529 6 7 0 2.134985 10.894624 5.973801 7 7 0 2.734096 12.602979 4.608622 8 7 0 -0.494423 7.372372 6.489521 9 7 0 3.795489 4.284243 12.024915 10 6 0 3.069253 11.770642 5.635817 11 6 0 1.509047 12.203135 4.301779 12 6 0 -0.104482 10.414221 5.112095 13 6 0 -0.059200 9.176876 4.157453 14 6 0 -1.365399 8.319677 4.357618 15 6 0 -1.389199 7.094044 3.420825 16 6 0 -1.482397 7.861802 5.792169 17 6 0 -2.203839 7.232471 8.044427 18 6 0 -0.875516 7.013838 7.773436 19 6 0 3.003384 4.747654 11.308820 20 6 0 0.121939 6.440474 8.694313 21 6 0 -0.128408 6.347839 10.075451 22 6 0 0.809271 5.792652 10.934346 23 6 0 2.032350 5.320258 10.425637 24 6 0 2.297669 5.415572 9.049138 25 6 0 1.350556 5.969917 8.198145 26 6 0 0.063095 9.649403 2.704775 27 6 0 1.165766 9.282131 1.924751 28 6 0 1.271257 9.731914 0.614305 29 6 0 0.314014 10.549059 0.025969 30 6 0 -0.789375 10.924821 0.790764 31 6 0 -0.891919 10.472990 2.099192 32 1 0 4.019942 11.814883 6.149733 33 1 0 0.872015 12.614676 3.532050 34 1 0 0.923667 7.974330 5.309927 35 1 0 -2.224801 8.954998 4.129916 36 1 0 -2.753345 7.014408 8.948012 37 1 0 -1.056734 6.727395 10.488353 38 1 0 0.606173 5.728983 11.997641 39 1 0 3.240517 5.052793 8.654608 40 1 0 1.554161 6.035456 7.136186 41 1 0 1.934198 8.648560 2.346665 42 1 0 0.432933 10.879695 -0.999345 43 1 0 -1.569145 11.560822 0.387587 44 1 0 -0.932205 11.069606 4.838450 45 1 0 -0.251606 10.080525 6.139523 46 1 0 -0.508214 6.471246 3.589647 47 1 0 -2.283274 6.493078 3.605627 48 1 0 -1.399222 7.407838 2.374448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.959288 0.000000 3 F 8.758998 5.441359 0.000000 4 O 4.673818 4.259506 4.823773 0.000000 5 N 5.491689 3.873906 5.660229 2.874983 0.000000 6 N 5.976017 5.189321 6.280327 3.122950 1.362751 7 N 7.686728 5.337032 5.740934 4.531345 2.200188 8 N 2.571142 5.283068 7.456874 2.776435 4.368319 9 N 9.381934 12.708413 13.235002 9.042886 10.130985 10 C 7.262849 5.856251 6.275100 4.103160 2.097510 11 C 6.656828 4.023826 5.317286 3.841326 1.351746 12 C 4.129177 3.000416 5.866565 2.440101 1.452420 13 C 4.069924 2.890341 4.904437 1.412019 2.517069 14 C 2.863350 3.039739 5.902747 2.445617 3.870117 15 C 3.722817 3.866144 5.618990 2.966372 5.089204 16 C 1.756208 4.257711 7.195064 2.943304 4.280560 17 C 1.727089 6.369934 9.579402 5.010379 5.946180 18 C 2.557567 6.374402 8.835716 4.101553 5.341371 19 C 8.220591 11.593778 12.334469 8.009704 9.135448 20 C 4.001693 7.652536 9.540758 4.776487 6.033811 21 C 4.720527 8.748707 10.908066 6.114488 7.048662 22 C 6.097630 9.971445 11.709526 6.999840 7.947679 23 C 6.793495 10.235955 11.289821 6.794324 7.970625 24 C 6.322416 9.320782 9.974294 5.619432 7.086523 25 C 5.004873 8.002859 9.030146 4.478148 6.067828 26 C 5.304032 2.383901 3.638140 2.372293 3.041032 27 C 6.462854 3.636688 2.355987 2.669956 3.705904 28 C 7.632298 4.090820 1.350541 4.058552 4.721732 29 C 7.880241 3.629271 2.359592 4.972716 5.182314 30 C 6.966781 2.353001 3.619829 4.819793 4.727237 31 C 5.647751 1.364688 4.076938 3.701438 3.689583 32 H 8.045641 6.931836 6.931197 4.829214 3.140266 33 H 6.849421 3.423994 5.104338 4.327284 2.140373 34 H 4.154429 4.798936 5.774434 0.976487 3.223694 35 H 2.854357 2.331083 6.249862 3.365153 4.141757 36 H 2.459586 7.281145 10.658349 6.074206 6.871668 37 H 4.443456 8.765577 11.440508 6.626332 7.322763 38 H 6.792653 10.834156 12.761634 8.026570 8.806511 39 H 7.147120 9.755210 9.808275 5.794302 7.394398 40 H 4.949904 7.382860 8.013513 3.610767 5.552398 41 H 6.603457 4.526588 2.592654 2.275871 3.833033 42 H 8.912533 4.517406 2.600421 6.016605 6.150734 43 H 7.404802 2.560777 4.520260 5.786677 5.445832 44 H 4.191878 2.287474 6.179640 3.374595 2.079011 45 H 3.537176 3.828236 6.808655 2.742516 2.047034 46 H 4.221274 4.699959 5.495180 2.629361 5.214140 47 H 3.458731 4.453707 6.593715 3.947795 5.990653 48 H 4.616409 3.535262 4.901622 3.370621 5.300943 6 7 8 9 10 6 N 0.000000 7 N 2.267405 0.000000 8 N 4.425609 6.428092 0.000000 9 N 9.114296 11.195058 7.653788 0.000000 10 C 1.324574 1.363908 5.724803 9.868848 0.000000 11 C 2.213517 1.324678 5.668896 11.295287 2.097844 12 C 2.447149 3.619623 3.361874 10.028633 3.490953 13 C 3.326294 4.443449 2.980637 10.034613 4.324396 14 C 4.636279 5.934268 2.490179 10.084985 5.762733 15 C 5.777713 6.982892 3.208579 10.431027 6.830413 16 C 4.724029 6.454328 1.304582 8.916397 6.001749 17 C 6.043530 8.064138 2.315040 7.779991 7.362194 18 C 5.230898 7.367757 1.386440 6.880701 6.538945 19 C 8.185462 10.328180 6.507646 1.164032 9.028271 20 C 5.594014 7.841728 2.471729 5.407144 6.815552 21 C 6.528379 8.786747 3.747337 4.843119 7.703387 22 C 7.238414 9.492117 4.894038 3.518826 8.301704 23 C 7.134629 9.347092 5.107716 2.596089 8.100925 24 C 6.285234 8.459756 4.263389 3.518326 7.254861 25 C 5.460382 7.667879 2.879275 4.843900 6.570224 26 C 4.065689 4.413897 4.451965 11.383352 4.704003 27 C 4.464787 4.548720 5.219246 11.571847 4.856744 28 C 5.551767 5.132006 6.572916 12.893831 5.710060 29 C 6.229933 5.574594 7.247235 13.976526 6.368202 30 C 5.951190 5.459588 6.721809 13.832006 6.251317 31 C 4.934827 4.897150 5.389510 12.601284 5.466489 32 H 2.104968 2.156274 6.342779 9.553988 1.081608 33 H 3.242811 2.150928 6.172158 12.250370 3.156910 34 H 3.230501 5.019350 1.940303 8.182614 4.372840 35 H 5.115642 6.174754 3.326657 10.972277 6.182442 36 H 6.913594 8.954018 3.357834 7.733586 8.215537 37 H 6.923442 9.135870 4.089358 5.645713 8.124359 38 H 8.081321 10.313946 5.852472 3.501393 9.112695 39 H 6.521956 8.580896 4.900799 3.501090 7.366948 40 H 5.029911 7.135348 2.530261 5.655967 6.118739 41 H 4.270976 4.625335 4.968914 10.778691 4.674855 42 H 7.177881 6.301933 8.321323 14.981259 7.195092 43 H 6.735740 6.117280 7.478753 14.736190 7.007331 44 H 3.275255 3.980680 4.072742 10.956164 4.139917 45 H 2.527061 4.197720 2.741450 9.198570 3.760096 46 H 5.677760 7.010637 3.036690 9.718980 6.713321 47 H 6.671047 7.969372 3.505708 10.616718 7.786135 48 H 6.132180 7.004666 4.213518 11.396199 7.045413 11 12 13 14 15 11 C 0.000000 12 C 2.541713 0.000000 13 C 3.411521 1.563462 0.000000 14 C 4.831853 2.558566 1.575123 0.000000 15 C 5.939589 3.941379 2.578702 1.542830 0.000000 16 C 5.478793 2.979260 2.535193 1.510388 2.494275 17 C 7.245719 4.809304 4.846520 3.934153 4.696860 18 C 6.683364 4.386323 4.291904 3.689581 4.383551 19 C 10.340013 8.953671 8.952067 8.953481 9.328494 20 C 7.377444 5.354831 5.301303 4.954846 5.524524 21 C 8.384572 6.416458 6.559798 6.173484 6.813990 22 C 9.250672 7.489489 7.624533 7.373492 7.935986 23 C 9.227647 7.664739 7.651027 7.573774 7.995041 24 C 8.320478 6.801259 6.605364 6.622858 6.934563 25 C 7.352536 5.602916 5.347821 5.258081 5.620738 26 C 3.341069 2.531445 1.532485 2.557471 3.025186 27 C 3.781582 3.613076 2.548838 3.640324 3.681550 28 C 4.445328 4.752716 3.825190 4.791530 4.681125 29 C 4.737786 5.105095 4.369363 5.153034 5.134503 30 C 4.386805 4.404962 3.863037 4.454327 4.685282 31 C 3.689096 3.114658 2.570947 3.156173 3.662142 32 H 3.141698 4.477658 5.250491 6.665586 7.680629 33 H 1.080583 2.879599 3.616180 4.912698 5.966811 34 H 4.386551 2.655051 1.933997 2.503194 3.113351 35 H 4.951924 2.754952 2.177111 1.092728 2.159674 36 H 8.165682 5.769702 5.906280 4.970094 5.693596 37 H 8.651050 6.588142 6.861147 6.341652 7.084837 38 H 10.097332 8.358662 8.590649 8.304742 8.911042 39 H 8.548245 7.244538 6.936902 7.095852 7.279660 40 H 6.787943 5.101139 4.619990 4.632703 4.856735 41 H 4.078998 3.862820 2.744396 3.878071 3.822997 42 H 5.568791 6.152656 5.452921 6.203607 6.098297 43 H 5.020830 5.077491 4.709036 5.129102 5.402317 44 H 2.744561 1.090659 2.192789 2.825061 4.245421 45 H 3.314013 1.090233 2.186825 2.741588 4.195772 46 H 6.118090 4.245927 2.800795 2.177439 1.092022 47 H 6.889926 4.732012 3.528993 2.178176 1.093015 48 H 5.930220 4.267247 2.846798 2.183016 1.092461 16 17 18 19 20 16 C 0.000000 17 C 2.447285 0.000000 18 C 2.238921 1.373201 0.000000 19 C 7.762319 6.629160 5.716677 0.000000 20 C 3.607840 2.541428 1.473661 4.243114 0.000000 21 C 4.740451 3.035630 2.510179 3.726917 1.406697 22 C 5.997926 4.416282 3.784330 2.458940 2.431018 23 C 6.346803 5.222261 4.284631 1.432061 2.811056 24 C 5.557049 4.957232 3.775046 2.459738 2.431076 25 C 4.170560 3.775102 2.495103 3.728549 1.406096 26 C 3.887938 6.284301 5.789518 10.329668 6.795237 27 C 4.897655 7.280507 6.596901 10.582962 7.415629 28 C 6.155501 8.574976 7.952969 11.925425 8.800059 29 C 6.610409 9.035210 8.598606 12.968876 9.594663 30 C 5.905625 8.261343 8.003806 12.773876 9.132685 31 C 4.561255 6.896950 6.645528 11.522592 7.796455 32 H 6.784573 7.957626 7.046414 8.808820 7.110104 33 H 5.765518 7.667500 7.239655 11.265475 8.082842 34 H 2.456494 4.220088 3.198200 7.122035 3.801257 35 H 2.123517 4.276791 4.343261 9.827123 5.715220 36 H 3.506100 1.079803 2.214920 6.622048 2.942961 37 H 4.849971 2.746585 2.735994 4.590981 2.165681 38 H 6.886140 5.077849 4.657270 2.680318 3.413602 39 H 6.195967 5.896129 4.643693 2.682198 3.413615 40 H 3.789803 4.047260 2.695672 4.601039 2.154777 41 H 4.915649 7.182838 6.325872 9.832622 6.960788 42 H 7.674687 10.101714 9.675669 13.989285 10.666321 43 H 6.549793 8.818428 8.700974 13.660184 9.903506 44 H 3.391504 5.159356 5.006657 9.865173 6.116189 45 H 2.560905 3.943511 3.530368 8.109014 4.462785 46 H 2.780967 4.826974 4.234785 8.653769 5.143506 47 H 2.701069 4.500662 4.429854 9.504443 5.628724 48 H 3.448741 5.729470 5.438618 10.309341 6.571941 21 22 23 24 25 21 C 0.000000 22 C 1.387507 0.000000 23 C 2.418145 1.406365 0.000000 24 C 2.794332 2.431363 1.405072 0.000000 25 C 2.419594 2.794854 2.418392 1.388709 0.000000 26 C 8.078605 9.119054 9.068140 7.947930 6.735969 27 C 8.758930 9.668317 9.418729 8.184643 7.096504 28 C 10.145161 11.055969 10.784442 9.530516 8.466022 29 C 10.901288 11.910557 11.766313 10.569066 9.424830 30 C 10.372610 11.479855 11.498001 10.396269 9.165133 31 C 9.012243 10.141970 10.219182 9.168026 7.905921 32 H 7.906240 8.334758 8.025835 7.233530 6.744274 33 H 9.115382 10.066674 10.103288 9.181386 8.133527 34 H 5.144177 6.033813 5.868881 4.734641 3.541427 35 H 6.822136 8.093596 8.424415 7.561681 6.184203 36 H 2.933552 4.257985 5.287380 5.298985 4.300612 37 H 1.084593 2.134158 3.395056 3.878691 3.407913 38 H 2.148815 1.084389 2.161535 3.413657 3.879218 39 H 3.878865 3.414023 2.160497 1.084539 2.149751 40 H 3.401162 3.878123 3.400097 2.143932 1.083285 41 H 8.323568 9.119755 8.738250 7.450334 6.461856 42 H 11.979312 12.978159 12.806080 11.589042 10.466220 43 H 11.095298 12.254092 12.356288 11.302160 10.039307 44 H 7.096997 8.248572 8.547529 7.754359 6.519615 45 H 5.425831 6.519328 6.800541 6.060235 4.868463 46 H 6.498087 7.492720 7.383088 6.228440 4.994457 47 H 6.820789 7.985271 8.155528 7.195684 5.879594 48 H 7.876802 8.986552 8.997516 7.885912 6.598813 26 27 28 29 30 26 C 0.000000 27 C 1.399718 0.000000 28 C 2.415891 1.389497 0.000000 29 C 2.836961 2.436383 1.389309 0.000000 30 C 2.452923 2.794089 2.387544 1.394122 0.000000 31 C 1.398956 2.383829 2.726429 2.399649 1.388038 32 H 5.675708 5.693121 6.521886 7.268885 7.255362 33 H 3.183013 3.711543 4.121037 4.107401 3.623599 34 H 3.214540 3.637083 5.025811 5.909409 5.662397 35 H 2.783468 4.057796 5.018519 5.082223 4.134076 36 H 7.338497 8.356327 9.645358 10.074984 9.256846 37 H 8.389054 9.208771 10.580335 11.222547 10.570388 38 H 10.100593 10.695846 12.084955 12.908889 12.431346 39 H 8.162435 8.214796 9.508871 10.640807 10.609467 40 H 5.909424 6.152301 7.501917 8.512683 8.346402 41 H 2.151966 1.081624 2.148073 3.409182 3.875570 42 H 3.920575 3.411685 2.150362 1.083850 2.168078 43 H 3.418639 3.877505 3.385881 2.168114 1.084016 44 H 2.749576 4.010759 4.948542 4.998400 4.052792 45 H 3.475974 4.517818 5.741836 6.157516 5.441623 46 H 3.348145 3.670853 4.759320 5.477629 5.267554 47 H 4.034771 4.743421 5.663281 6.000904 5.458529 48 H 2.696684 3.208483 3.953592 4.279931 3.905014 31 32 33 34 35 31 C 0.000000 32 H 6.506453 0.000000 33 H 3.122717 4.171496 0.000000 34 H 4.455163 5.004202 4.969540 0.000000 35 H 2.864387 7.159289 4.831247 3.502426 0.000000 36 H 7.895127 8.760841 8.592955 5.260944 5.221044 37 H 9.188834 8.395165 9.315058 5.682687 6.837859 38 H 11.078320 9.104396 10.915570 7.061721 8.962293 39 H 9.456693 7.253121 9.435702 5.008998 8.097515 40 H 7.144671 6.360420 7.532679 2.737148 5.642867 41 H 3.372940 5.370219 4.273575 3.202605 4.535544 42 H 3.394344 8.052982 4.872011 6.963395 6.089115 43 H 2.138132 8.031486 4.117951 6.580765 4.607085 44 H 2.803767 5.176742 2.710928 3.639683 2.577672 45 H 4.109539 4.610230 3.805701 2.550599 3.032957 46 H 4.287498 7.457391 6.296831 2.696091 3.067179 47 H 4.477155 8.632764 6.887323 3.922144 2.517806 48 H 3.119019 7.939909 5.797389 3.785995 2.481321 36 37 38 39 40 36 H 0.000000 37 H 2.309440 0.000000 38 H 4.715815 2.457649 0.000000 39 H 6.313509 4.963193 4.309626 0.000000 40 H 4.774481 4.304948 4.962495 2.472858 0.000000 41 H 8.259618 8.883898 10.170001 7.377409 5.469209 42 H 11.137447 12.305605 13.981470 11.620418 9.534709 43 H 9.764891 11.209374 13.173296 11.568532 9.264357 44 H 6.053899 7.126831 9.063271 8.256919 6.066653 45 H 4.852564 5.550138 7.347737 6.618056 4.540563 46 H 5.835042 6.925217 8.513940 6.459011 4.125681 47 H 5.388305 6.995086 8.908347 7.620951 5.234517 48 H 6.723108 8.149586 9.972261 8.155600 5.768886 41 42 43 44 45 41 H 0.000000 42 H 4.292731 0.000000 43 H 4.959100 2.528998 0.000000 44 H 4.504079 5.998293 4.522960 0.000000 45 H 4.605870 7.216004 6.083746 1.770393 0.000000 46 H 3.500154 6.432653 6.105944 4.783743 4.426580 47 H 4.900832 6.915631 6.045477 4.928474 4.839223 48 H 3.556944 5.176202 4.606926 4.438238 4.757738 46 47 48 46 H 0.000000 47 H 1.775266 0.000000 48 H 1.774206 1.770349 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): 0.2279674 0.0719687 0.0650037 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3107.4288050435 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.031974 -0.011619 0.016580 Rot= 1.000000 0.000509 0.000352 -0.000630 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= 41025612. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 3682. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1332 705. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3682. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 3312 3029. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -1795.43941195 A.U. after 11 cycles NFock= 11 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 0.000764858 -0.000295828 -0.000381837 2 9 -0.000283253 -0.000345784 -0.000307768 3 9 0.000696710 -0.000254164 -0.000427119 4 8 0.001707429 0.001678450 -0.001958732 5 7 0.002319047 0.000427512 0.000909111 6 7 -0.000542485 -0.001040539 0.000924411 7 7 0.000717601 0.001192960 -0.000431412 8 7 -0.000594093 -0.000921802 0.000706235 9 7 -0.000082252 -0.000152135 0.000131169 10 6 -0.001940046 -0.000008958 -0.001397404 11 6 -0.000074767 -0.000392004 0.000456562 12 6 -0.000364182 0.000019436 -0.000150750 13 6 -0.000231384 0.000225268 0.000163410 14 6 0.000324995 -0.000184871 -0.000380815 15 6 -0.000275234 -0.000036328 -0.000103466 16 6 -0.002203468 0.000908993 0.000179898 17 6 0.000329278 0.000009093 -0.000166613 18 6 0.000178172 -0.000182253 0.000559747 19 6 0.000314285 0.000227431 -0.000172370 20 6 0.000160800 -0.000094558 0.000000349 21 6 -0.000116842 0.000115638 -0.000182453 22 6 0.000292341 -0.000163239 0.000091028 23 6 -0.000391554 0.000011739 0.000050629 24 6 0.000270755 -0.000171249 0.000149022 25 6 -0.000334505 0.000146585 0.000062872 26 6 0.000167790 -0.000439288 0.000217059 27 6 -0.000046937 -0.000202095 0.000066506 28 6 -0.001063570 0.000407295 0.000728162 29 6 0.000422427 -0.000167736 -0.000224832 30 6 -0.000176216 0.000009494 0.000155450 31 6 -0.000251799 0.000040637 0.000018645 32 1 -0.000170992 -0.000055247 -0.000069009 33 1 0.000220296 0.000157493 0.000032723 34 1 -0.000348680 -0.000677899 0.000975785 35 1 -0.000078916 0.000083094 -0.000071139 36 1 -0.000017859 0.000016144 -0.000073953 37 1 0.000001654 -0.000004668 -0.000031828 38 1 0.000022069 -0.000009569 -0.000046639 39 1 -0.000060088 0.000018875 0.000041810 40 1 0.000055734 -0.000083706 0.000024089 41 1 0.000079164 -0.000077509 0.000110805 42 1 -0.000077296 0.000026554 0.000032080 43 1 0.000019740 0.000014118 -0.000058303 44 1 0.000440440 0.000152694 0.000064776 45 1 0.000312099 0.000074041 -0.000231475 46 1 -0.000034894 0.000005441 -0.000021749 47 1 -0.000061174 -0.000067941 -0.000011904 48 1 0.000004802 0.000060385 0.000049235 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319047 RMS 0.000542195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098230 RMS 0.000452755 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.47D-04 DEPred=-2.76D-04 R= 5.33D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 5.0454D-01 5.6210D-01 Trust test= 5.33D-01 RLast= 1.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00222 0.00230 0.00230 0.00393 0.00657 Eigenvalues --- 0.01001 0.01108 0.01161 0.01280 0.01413 Eigenvalues --- 0.01600 0.01605 0.01652 0.01672 0.01738 Eigenvalues --- 0.01918 0.02015 0.02022 0.02086 0.02092 Eigenvalues --- 0.02113 0.02117 0.02129 0.02129 0.02159 Eigenvalues --- 0.02161 0.02163 0.02168 0.02184 0.02194 Eigenvalues --- 0.02195 0.02209 0.02219 0.02226 0.02287 Eigenvalues --- 0.02398 0.02453 0.02490 0.04097 0.04270 Eigenvalues --- 0.04634 0.05015 0.05366 0.05514 0.05558 Eigenvalues --- 0.05804 0.06524 0.07187 0.09622 0.12844 Eigenvalues --- 0.15583 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 0.16406 Eigenvalues --- 0.17281 0.17710 0.18430 0.21988 0.22082 Eigenvalues --- 0.22378 0.22853 0.23365 0.23547 0.23657 Eigenvalues --- 0.23806 0.24464 0.24527 0.24676 0.24994 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25280 0.26448 0.28200 0.28760 Eigenvalues --- 0.29261 0.30303 0.31884 0.32888 0.34294 Eigenvalues --- 0.34352 0.34425 0.34488 0.34596 0.34693 Eigenvalues --- 0.35260 0.35354 0.35371 0.35387 0.35442 Eigenvalues --- 0.35460 0.35527 0.35758 0.35793 0.35856 Eigenvalues --- 0.35947 0.37814 0.40567 0.41132 0.41859 Eigenvalues --- 0.42327 0.42733 0.43700 0.44760 0.44782 Eigenvalues --- 0.45959 0.46054 0.46077 0.46360 0.46385 Eigenvalues --- 0.47215 0.47520 0.47621 0.48355 0.50388 Eigenvalues --- 0.51724 0.52422 0.52926 0.54490 0.57955 Eigenvalues --- 0.60791 0.63553 1.25397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.07946114D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.66494 0.33506 Iteration 1 RMS(Cart)= 0.05577825 RMS(Int)= 0.00078532 Iteration 2 RMS(Cart)= 0.00138778 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31875 -0.00083 0.00050 -0.00301 -0.00251 3.31625 R2 3.26372 0.00015 0.00078 -0.00171 -0.00093 3.26280 R3 2.57889 -0.00004 0.00064 -0.00161 -0.00097 2.57791 R4 2.55215 0.00086 -0.00162 0.00498 0.00336 2.55552 R5 2.66833 0.00034 -0.00108 0.00316 0.00208 2.67041 R6 1.84529 0.00121 0.00138 -0.00183 -0.00044 1.84485 R7 2.57523 -0.00112 -0.00063 0.00011 -0.00052 2.57471 R8 2.55443 0.00018 0.00143 -0.00326 -0.00183 2.55260 R9 2.74468 0.00059 -0.00171 0.00521 0.00350 2.74818 R10 2.50308 0.00015 -0.00021 0.00067 0.00046 2.50354 R11 2.57741 -0.00007 -0.00026 0.00056 0.00029 2.57770 R12 2.50328 -0.00054 -0.00206 0.00448 0.00242 2.50570 R13 2.46530 0.00097 -0.00030 0.00176 0.00147 2.46677 R14 2.61999 0.00019 -0.00031 0.00102 0.00072 2.62071 R15 2.19970 0.00009 -0.00031 0.00081 0.00050 2.20020 R16 2.04394 -0.00019 0.00006 -0.00049 -0.00043 2.04351 R17 2.04201 -0.00009 0.00054 -0.00149 -0.00095 2.04105 R18 2.95452 0.00046 0.00047 0.00000 0.00047 2.95498 R19 2.06105 -0.00026 0.00078 -0.00242 -0.00163 2.05942 R20 2.06024 -0.00028 0.00057 -0.00193 -0.00136 2.05888 R21 2.97655 0.00173 0.00146 0.00094 0.00241 2.97896 R22 2.89598 -0.00064 -0.00038 -0.00051 -0.00090 2.89508 R23 2.91553 0.00009 0.00038 -0.00072 -0.00034 2.91519 R24 2.85422 0.00119 0.00040 0.00156 0.00196 2.85618 R25 2.06496 0.00012 0.00065 -0.00135 -0.00070 2.06425 R26 2.06362 -0.00003 0.00045 -0.00117 -0.00072 2.06291 R27 2.06550 0.00009 0.00102 -0.00233 -0.00131 2.06419 R28 2.06445 -0.00003 0.00067 -0.00169 -0.00102 2.06343 R29 2.59497 -0.00032 -0.00006 -0.00033 -0.00040 2.59457 R30 2.04053 -0.00006 0.00033 -0.00092 -0.00059 2.03994 R31 2.78482 0.00023 0.00018 -0.00002 0.00016 2.78498 R32 2.70620 0.00010 0.00061 -0.00132 -0.00071 2.70549 R33 2.65827 -0.00005 -0.00048 0.00109 0.00062 2.65889 R34 2.65714 -0.00009 -0.00058 0.00129 0.00071 2.65784 R35 2.62201 0.00025 0.00032 -0.00044 -0.00012 2.62189 R36 2.04958 -0.00001 0.00067 -0.00167 -0.00100 2.04859 R37 2.65764 -0.00021 -0.00049 0.00090 0.00040 2.65805 R38 2.04920 -0.00005 0.00045 -0.00119 -0.00074 2.04846 R39 2.65520 -0.00011 -0.00040 0.00082 0.00042 2.65562 R40 2.62428 0.00025 0.00037 -0.00055 -0.00018 2.62410 R41 2.04948 -0.00007 0.00036 -0.00103 -0.00067 2.04881 R42 2.04711 -0.00002 0.00038 -0.00095 -0.00058 2.04653 R43 2.64508 -0.00028 -0.00011 -0.00015 -0.00026 2.64482 R44 2.64364 0.00031 0.00022 -0.00006 0.00016 2.64380 R45 2.62577 -0.00022 0.00016 -0.00074 -0.00057 2.62520 R46 2.04397 0.00015 0.00031 -0.00050 -0.00019 2.04379 R47 2.62541 -0.00016 0.00012 -0.00052 -0.00041 2.62500 R48 2.63451 0.00020 0.00023 -0.00026 -0.00003 2.63448 R49 2.04818 -0.00003 0.00037 -0.00097 -0.00060 2.04758 R50 2.62301 0.00002 0.00003 -0.00001 0.00002 2.62303 R51 2.04849 0.00002 0.00048 -0.00115 -0.00067 2.04782 A1 1.55795 0.00045 -0.00037 0.00200 0.00163 1.55959 A2 1.86249 -0.00011 0.00189 -0.00507 -0.00318 1.85930 A3 1.90698 0.00079 0.00058 0.00060 0.00117 1.90815 A4 2.10688 -0.00017 -0.00192 0.00435 0.00242 2.10930 A5 2.26879 -0.00061 0.00134 -0.00481 -0.00347 2.26532 A6 1.79083 -0.00144 -0.00237 0.00169 -0.00068 1.79016 A7 1.79005 -0.00136 -0.00175 0.00055 -0.00120 1.78884 A8 1.96478 0.00067 0.00096 -0.00027 0.00070 1.96547 A9 2.00694 0.00167 0.00287 -0.00215 0.00072 2.00766 A10 2.12442 -0.00088 -0.00128 0.00048 -0.00080 2.12362 A11 2.15181 -0.00078 -0.00159 0.00166 0.00007 2.15188 A12 1.92998 0.00035 0.00067 -0.00068 -0.00001 1.92997 A13 2.14481 0.00008 0.00048 -0.00059 -0.00012 2.14470 A14 2.20835 -0.00043 -0.00114 0.00124 0.00009 2.20844 A15 1.97393 0.00065 0.00091 -0.00042 0.00049 1.97443 A16 1.89966 -0.00044 0.00065 -0.00281 -0.00215 1.89751 A17 1.85639 -0.00033 -0.00217 0.00264 0.00047 1.85686 A18 1.92234 0.00019 0.00026 0.00187 0.00213 1.92447 A19 1.91463 -0.00028 -0.00022 -0.00104 -0.00126 1.91337 A20 1.89437 0.00017 0.00050 -0.00026 0.00024 1.89460 A21 1.92125 -0.00089 0.00016 -0.00247 -0.00231 1.91894 A22 1.91624 0.00161 0.00197 0.00457 0.00654 1.92278 A23 1.87237 -0.00066 -0.00279 0.00058 -0.00220 1.87017 A24 1.90613 0.00018 0.00131 0.00001 0.00132 1.90745 A25 1.91461 0.00114 0.00034 0.00162 0.00196 1.91657 A26 1.93311 -0.00140 -0.00106 -0.00431 -0.00537 1.92774 A27 1.94761 -0.00040 0.00011 0.00099 0.00108 1.94869 A28 1.92828 0.00210 0.00321 0.00465 0.00786 1.93614 A29 1.88526 -0.00070 -0.00097 -0.00355 -0.00452 1.88074 A30 1.91207 -0.00093 -0.00060 0.00133 0.00071 1.91278 A31 1.89992 0.00036 -0.00076 -0.00202 -0.00279 1.89714 A32 1.88941 -0.00046 -0.00110 -0.00165 -0.00274 1.88666 A33 1.92490 0.00004 -0.00031 0.00096 0.00065 1.92555 A34 1.92489 0.00007 0.00079 -0.00160 -0.00081 1.92408 A35 1.93215 -0.00012 -0.00040 0.00038 -0.00002 1.93213 A36 1.89674 -0.00003 0.00018 -0.00042 -0.00024 1.89649 A37 1.89578 0.00003 -0.00053 0.00130 0.00077 1.89655 A38 1.88848 0.00002 0.00026 -0.00061 -0.00035 1.88813 A39 1.98033 -0.00073 -0.00033 -0.00104 -0.00140 1.97894 A40 2.13419 -0.00016 -0.00126 0.00242 0.00113 2.13531 A41 2.16853 0.00089 0.00151 -0.00158 -0.00010 2.16843 A42 1.93118 0.00019 0.00047 -0.00085 -0.00039 1.93079 A43 2.10553 -0.00015 0.00040 -0.00139 -0.00098 2.10455 A44 2.24625 -0.00005 -0.00089 0.00221 0.00132 2.24757 A45 1.99047 -0.00059 -0.00074 0.00017 -0.00057 1.98990 A46 2.08662 0.00051 0.00020 0.00091 0.00112 2.08773 A47 2.20603 0.00007 0.00053 -0.00108 -0.00054 2.20549 A48 2.11613 -0.00017 0.00056 -0.00182 -0.00126 2.11487 A49 2.09569 0.00029 0.00013 0.00043 0.00057 2.09626 A50 2.07136 -0.00012 -0.00070 0.00139 0.00070 2.07206 A51 2.11047 0.00005 0.00038 -0.00076 -0.00038 2.11008 A52 2.09793 -0.00006 -0.00065 0.00138 0.00074 2.09867 A53 2.07465 0.00000 0.00026 -0.00060 -0.00034 2.07430 A54 2.09234 0.00002 0.00069 -0.00166 -0.00097 2.09137 A55 2.09890 0.00001 0.00055 -0.00129 -0.00074 2.09817 A56 2.09191 -0.00002 -0.00124 0.00295 0.00171 2.09362 A57 2.09546 0.00008 0.00056 -0.00115 -0.00059 2.09488 A58 2.09817 -0.00007 0.00086 -0.00229 -0.00143 2.09674 A59 2.08955 -0.00001 -0.00142 0.00343 0.00202 2.09156 A60 2.09281 -0.00001 0.00104 -0.00258 -0.00154 2.09127 A61 2.09191 -0.00001 -0.00123 0.00297 0.00173 2.09365 A62 2.09846 0.00002 0.00020 -0.00039 -0.00019 2.09826 A63 2.10980 0.00007 0.00001 0.00018 0.00019 2.10999 A64 2.08278 0.00006 -0.00062 0.00178 0.00116 2.08394 A65 2.09058 -0.00012 0.00061 -0.00198 -0.00137 2.08921 A66 2.10623 -0.00081 -0.00143 0.00140 -0.00005 2.10618 A67 2.13813 0.00065 0.00110 -0.00093 0.00015 2.13828 A68 2.03871 0.00016 0.00032 -0.00031 0.00000 2.03871 A69 2.09490 -0.00008 0.00029 -0.00105 -0.00076 2.09415 A70 2.08977 -0.00002 -0.00041 0.00091 0.00050 2.09028 A71 2.09851 0.00010 0.00011 0.00015 0.00025 2.09876 A72 2.06978 -0.00015 0.00068 -0.00204 -0.00135 2.06843 A73 2.07518 -0.00004 -0.00004 0.00002 -0.00002 2.07516 A74 2.13822 0.00019 -0.00064 0.00202 0.00137 2.13960 A75 2.06183 -0.00006 0.00042 -0.00119 -0.00078 2.06105 A76 2.09952 0.00011 -0.00085 0.00252 0.00167 2.10119 A77 2.12184 -0.00005 0.00043 -0.00132 -0.00089 2.12095 A78 2.08043 -0.00001 0.00010 -0.00018 -0.00008 2.08035 A79 2.12166 -0.00006 0.00040 -0.00128 -0.00088 2.12078 A80 2.08110 0.00007 -0.00050 0.00146 0.00095 2.08205 A81 2.08066 0.00031 0.00101 -0.00168 -0.00068 2.07998 A82 2.05025 -0.00010 -0.00052 0.00098 0.00045 2.05070 A83 2.15227 -0.00021 -0.00048 0.00072 0.00023 2.15250 A84 3.14398 -0.00028 -0.00146 -0.00775 -0.00921 3.13478 A85 3.13867 0.00027 0.00193 0.00602 0.00794 3.14661 D1 -0.00249 0.00017 0.00061 0.00774 0.00835 0.00586 D2 3.12207 -0.00019 -0.00302 -0.00446 -0.00750 3.11457 D3 0.00777 -0.00011 -0.00034 -0.00525 -0.00559 0.00217 D4 -3.11245 -0.00004 0.00046 -0.00393 -0.00349 -3.11593 D5 1.21654 0.00021 -0.01651 0.05060 0.03410 1.25063 D6 -0.88240 -0.00047 -0.01949 0.04926 0.02978 -0.85263 D7 -2.98426 0.00069 -0.01766 0.05151 0.03385 -2.95040 D8 0.00311 -0.00006 -0.00004 -0.00209 -0.00213 0.00098 D9 3.11271 0.00001 -0.00023 0.00183 0.00161 3.11432 D10 -0.00339 -0.00002 -0.00053 0.00156 0.00103 -0.00236 D11 -3.13561 0.00007 -0.00115 0.00540 0.00425 -3.13137 D12 -3.10908 -0.00010 -0.00023 -0.00308 -0.00330 -3.11238 D13 0.04188 -0.00002 -0.00085 0.00076 -0.00008 0.04180 D14 -1.56953 0.00023 -0.00160 0.01037 0.00877 -1.56076 D15 2.57111 -0.00015 -0.00303 0.01029 0.00726 2.57838 D16 0.53317 0.00005 -0.00278 0.01060 0.00782 0.54098 D17 1.53264 0.00034 -0.00188 0.01536 0.01349 1.54612 D18 -0.60991 -0.00004 -0.00331 0.01529 0.01198 -0.59792 D19 -2.64785 0.00016 -0.00306 0.01560 0.01254 -2.63532 D20 -0.00195 0.00011 0.00059 0.00204 0.00263 0.00068 D21 3.13303 0.00001 0.00003 0.00039 0.00042 3.13345 D22 0.00000 -0.00012 -0.00089 -0.00115 -0.00205 -0.00204 D23 -3.13486 -0.00002 -0.00033 0.00053 0.00020 -3.13465 D24 0.00204 0.00007 0.00081 -0.00029 0.00053 0.00257 D25 3.13384 -0.00001 0.00147 -0.00431 -0.00283 3.13100 D26 -0.00353 -0.00017 -0.00070 -0.00800 -0.00870 -0.01223 D27 -3.12770 0.00021 0.00307 0.00444 0.00748 -3.12022 D28 0.00984 0.00008 0.00043 0.00388 0.00431 0.01415 D29 3.13958 0.00007 -0.00029 0.00481 0.00452 -3.13909 D30 0.92514 -0.00083 -0.01782 0.03043 0.01261 0.93775 D31 3.03018 0.00071 -0.01445 0.03452 0.02007 3.05024 D32 -1.13131 -0.00018 -0.01471 0.03022 0.01551 -1.11580 D33 3.05503 -0.00080 -0.01614 0.02787 0.01174 3.06677 D34 -1.12312 0.00074 -0.01277 0.03197 0.01919 -1.10393 D35 0.99858 -0.00015 -0.01304 0.02767 0.01463 1.01321 D36 -1.14407 -0.00065 -0.01551 0.02807 0.01256 -1.13151 D37 0.96097 0.00090 -0.01215 0.03216 0.02002 0.98099 D38 3.08267 0.00000 -0.01241 0.02786 0.01546 3.09812 D39 -1.05106 0.00013 0.00242 -0.01144 -0.00902 -1.06008 D40 1.08074 0.00015 0.00400 -0.00579 -0.00179 1.07896 D41 -3.13881 0.00037 0.00391 -0.00727 -0.00336 3.14101 D42 3.12403 0.00011 0.00016 -0.01124 -0.01108 3.11295 D43 -1.02736 0.00013 0.00174 -0.00559 -0.00384 -1.03120 D44 1.03627 0.00035 0.00165 -0.00706 -0.00541 1.03086 D45 1.01357 -0.00053 -0.00044 -0.01052 -0.01097 1.00260 D46 -3.13782 -0.00052 0.00114 -0.00487 -0.00374 -3.14155 D47 -1.07419 -0.00029 0.00105 -0.00635 -0.00531 -1.07949 D48 -0.00093 0.00024 -0.00803 -0.04633 -0.05435 -0.05528 D49 -3.12579 0.00002 -0.00749 -0.05803 -0.06552 3.09187 D50 2.08572 -0.00058 -0.00928 -0.04805 -0.05733 2.02839 D51 -1.03914 -0.00079 -0.00875 -0.05975 -0.06850 -1.10764 D52 -2.09204 -0.00051 -0.00810 -0.04974 -0.05785 -2.14989 D53 1.06629 -0.00072 -0.00757 -0.06145 -0.06902 0.99726 D54 1.00632 0.00086 -0.00005 0.00914 0.00909 1.01541 D55 3.10143 0.00089 0.00048 0.00820 0.00868 3.11011 D56 -1.09227 0.00088 0.00106 0.00665 0.00770 -1.08457 D57 -1.13478 -0.00089 -0.00379 0.00163 -0.00216 -1.13694 D58 0.96033 -0.00086 -0.00326 0.00070 -0.00256 0.95777 D59 3.04981 -0.00087 -0.00268 -0.00086 -0.00354 3.04627 D60 3.08539 -0.00002 -0.00167 0.00405 0.00237 3.08776 D61 -1.10268 0.00001 -0.00114 0.00311 0.00197 -1.10071 D62 0.98680 0.00000 -0.00056 0.00155 0.00099 0.98779 D63 2.38480 -0.00004 -0.00630 0.00408 -0.00222 2.38258 D64 -0.77570 -0.00045 -0.01037 -0.00945 -0.01983 -0.79553 D65 -1.74584 0.00023 -0.00441 0.00936 0.00496 -1.74088 D66 1.37685 -0.00018 -0.00848 -0.00418 -0.01265 1.36420 D67 0.32371 -0.00012 -0.00630 0.00671 0.00041 0.32412 D68 -2.83679 -0.00054 -0.01037 -0.00682 -0.01720 -2.85399 D69 -0.01151 0.00005 0.00004 0.00206 0.00210 -0.00942 D70 -3.14029 0.00006 0.00082 0.00103 0.00185 -3.13844 D71 3.10651 -0.00003 -0.00081 0.00055 -0.00027 3.10623 D72 -0.02227 -0.00002 -0.00003 -0.00048 -0.00051 -0.02278 D73 2.88478 -0.00004 0.00131 -0.00604 -0.00473 2.88005 D74 -0.25944 -0.00005 0.00079 -0.00497 -0.00418 -0.26363 D75 -0.27027 -0.00006 0.00048 -0.00497 -0.00449 -0.27476 D76 2.86869 -0.00007 -0.00005 -0.00389 -0.00394 2.86475 D77 3.12850 0.00001 -0.00071 0.00209 0.00138 3.12988 D78 -0.03122 0.00001 -0.00131 0.00337 0.00206 -0.02916 D79 -0.01050 0.00002 -0.00019 0.00103 0.00084 -0.00966 D80 3.11296 0.00001 -0.00079 0.00231 0.00152 3.11448 D81 -3.13147 -0.00001 0.00080 -0.00227 -0.00147 -3.13294 D82 0.00182 -0.00002 0.00145 -0.00434 -0.00289 -0.00107 D83 0.00756 -0.00002 0.00029 -0.00123 -0.00094 0.00662 D84 3.14085 -0.00003 0.00094 -0.00330 -0.00236 3.13849 D85 0.00602 0.00000 -0.00012 0.00025 0.00013 0.00615 D86 3.13877 -0.00001 -0.00025 0.00030 0.00005 3.13882 D87 -3.11769 0.00001 0.00048 -0.00103 -0.00055 -3.11824 D88 0.01506 0.00000 0.00035 -0.00098 -0.00063 0.01444 D89 3.14060 -0.00003 0.00033 -0.00161 -0.00129 3.13931 D90 0.00155 -0.00002 0.00033 -0.00135 -0.00102 0.00053 D91 0.00781 -0.00002 0.00045 -0.00165 -0.00120 0.00661 D92 -3.13124 -0.00001 0.00046 -0.00139 -0.00093 -3.13217 D93 3.13969 0.00003 -0.00023 0.00142 0.00119 3.14089 D94 0.00158 0.00002 -0.00075 0.00247 0.00172 0.00330 D95 -0.00445 0.00002 -0.00023 0.00116 0.00093 -0.00352 D96 3.14062 0.00001 -0.00076 0.00221 0.00145 -3.14111 D97 -0.00018 0.00000 -0.00008 0.00014 0.00006 -0.00012 D98 -3.13344 0.00001 -0.00073 0.00220 0.00147 -3.13197 D99 3.13792 0.00001 0.00045 -0.00091 -0.00046 3.13746 D100 0.00466 0.00002 -0.00020 0.00115 0.00095 0.00561 D101 -3.12759 -0.00004 0.00051 -0.00415 -0.00363 -3.13122 D102 0.01295 -0.00012 -0.00121 -0.00259 -0.00380 0.00915 D103 -0.00181 0.00017 0.00002 0.00691 0.00693 0.00512 D104 3.13873 0.00009 -0.00171 0.00847 0.00676 -3.13770 D105 -0.01063 -0.00022 -0.00119 -0.00160 -0.00279 -0.01342 D106 3.12662 0.00007 -0.00048 0.00543 0.00495 3.13157 D107 -3.13610 -0.00042 -0.00066 -0.01290 -0.01355 3.13353 D108 0.00115 -0.00013 0.00005 -0.00586 -0.00582 -0.00467 D109 -3.14101 -0.00007 0.00027 -0.00322 -0.00295 3.13922 D110 0.00121 -0.00009 -0.00004 -0.00341 -0.00345 -0.00224 D111 0.00164 0.00001 0.00201 -0.00479 -0.00278 -0.00114 D112 -3.13932 -0.00001 0.00169 -0.00497 -0.00328 3.14058 D113 -3.14079 -0.00006 -0.00032 -0.00181 -0.00213 3.14026 D114 -0.00023 0.00002 -0.00045 0.00158 0.00113 0.00090 D115 0.00017 -0.00004 0.00000 -0.00163 -0.00163 -0.00146 D116 3.14073 0.00004 -0.00013 0.00176 0.00164 -3.14082 D117 -0.00085 0.00008 0.00007 0.00281 0.00287 0.00202 D118 3.14141 0.00013 0.00025 0.00423 0.00447 -3.13730 D119 -3.14140 0.00000 0.00020 -0.00063 -0.00043 3.14135 D120 0.00087 0.00005 0.00038 0.00079 0.00117 0.00203 D121 3.13751 0.00029 0.00060 0.00792 0.00853 -3.13715 D122 0.00019 0.00000 -0.00010 0.00101 0.00091 0.00110 D123 -0.00475 0.00024 0.00043 0.00653 0.00696 0.00222 D124 3.14112 -0.00005 -0.00027 -0.00038 -0.00065 3.14047 Item Value Threshold Converged? Maximum Force 0.002098 0.000002 NO RMS Force 0.000453 0.000001 NO Maximum Displacement 0.272528 0.000006 NO RMS Displacement 0.055926 0.000004 NO Predicted change in Energy=-1.735574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.984936 7.949123 6.693832 2 9 0 -2.050016 10.733622 2.775776 3 9 0 2.402888 9.451194 -0.076709 4 8 0 1.104805 8.415490 4.449692 5 7 0 1.145573 11.226802 5.077851 6 7 0 2.178403 10.949998 5.922240 7 7 0 2.720361 12.667883 4.543785 8 7 0 -0.488204 7.371801 6.506706 9 7 0 3.745790 4.194291 12.037503 10 6 0 3.092353 11.838326 5.560702 11 6 0 1.492617 12.250218 4.267431 12 6 0 -0.078410 10.442303 5.114384 13 6 0 -0.038385 9.197326 4.169068 14 6 0 -1.346211 8.342419 4.378232 15 6 0 -1.382275 7.118491 3.439898 16 6 0 -1.468236 7.884544 5.813457 17 6 0 -2.198875 7.246259 8.061031 18 6 0 -0.873945 7.010493 7.788865 19 6 0 2.969633 4.675668 11.315395 20 6 0 0.114666 6.417540 8.707006 21 6 0 -0.137268 6.326118 10.088267 22 6 0 0.791668 5.754267 10.945624 23 6 0 2.006816 5.264045 10.434193 24 6 0 2.274110 5.356506 9.057658 25 6 0 1.335281 5.927644 8.208751 26 6 0 0.074244 9.655494 2.711518 27 6 0 1.204097 9.338631 1.948727 28 6 0 1.296780 9.771951 0.632101 29 6 0 0.299760 10.519691 0.018577 30 6 0 -0.833890 10.839430 0.764323 31 6 0 -0.923451 10.405760 2.079839 32 1 0 4.054512 11.894808 6.051051 33 1 0 0.829503 12.654764 3.516968 34 1 0 0.942467 7.985162 5.310816 35 1 0 -2.202219 8.982278 4.152237 36 1 0 -2.752656 7.030872 8.962273 37 1 0 -1.059052 6.718614 10.502342 38 1 0 0.587227 5.691864 12.008338 39 1 0 3.209925 4.978860 8.661307 40 1 0 1.539433 5.989809 7.147006 41 1 0 2.003051 8.757292 2.388519 42 1 0 0.408896 10.838525 -1.011218 43 1 0 -1.646895 11.416606 0.339806 44 1 0 -0.915934 11.088462 4.852302 45 1 0 -0.202913 10.114675 6.145982 46 1 0 -0.507141 6.487429 3.605989 47 1 0 -2.280850 6.525956 3.626001 48 1 0 -1.392462 7.433704 2.394515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.896803 0.000000 3 F 8.782090 5.441475 0.000000 4 O 4.688245 4.257772 4.821412 0.000000 5 N 5.515041 3.969202 5.594919 2.880923 0.000000 6 N 6.021683 5.275090 6.187422 3.121656 1.362479 7 N 7.709722 5.442767 5.638868 4.549913 2.200431 8 N 2.569433 5.259366 7.484895 2.803260 4.424012 9 N 9.378499 12.733177 13.273755 9.075693 10.230058 10 C 7.303652 5.951482 6.160695 4.111021 2.096916 11 C 6.665983 4.132232 5.247350 3.858595 1.350779 12 C 4.142282 3.072651 5.838372 2.439217 1.454272 13 C 4.076102 2.889312 4.904171 1.413118 2.519209 14 C 2.863932 2.963285 5.927194 2.453146 3.875322 15 C 3.721096 3.735788 5.668818 2.981184 5.094225 16 C 1.754882 4.205142 7.220392 2.960118 4.306251 17 C 1.726598 6.333860 9.605248 5.032213 5.994115 18 C 2.556639 6.354202 8.863516 4.127898 5.404193 19 C 8.217739 11.611235 12.365553 8.037520 9.227757 20 C 4.000768 7.648130 9.570406 4.805923 6.112489 21 C 4.718638 8.749699 10.933675 6.140175 7.125072 22 C 6.095724 9.980759 11.736913 7.026897 8.031478 23 C 6.790988 10.248195 11.321138 6.823451 8.061426 24 C 6.321937 9.331317 10.010980 5.653141 7.181422 25 C 5.004560 8.004678 9.066644 4.513648 6.157888 26 C 5.303689 2.383059 3.638479 2.370847 3.035834 27 C 6.480336 3.635830 2.356303 2.667747 3.655138 28 C 7.642014 4.089155 1.352322 4.055964 4.680187 29 C 7.871218 3.628961 2.360914 4.970970 5.177998 30 C 6.938296 2.352892 3.620949 4.818295 4.761813 31 C 5.619050 1.364173 4.077552 3.700162 3.734039 32 H 8.095395 7.024318 6.800629 4.834332 3.139311 33 H 6.839990 3.540025 5.064871 4.349391 2.139003 34 H 4.163955 4.789093 5.771266 0.976253 3.256340 35 H 2.853027 2.232715 6.269839 3.368402 4.135500 36 H 2.458243 7.244088 10.683670 6.095946 6.920314 37 H 4.441613 8.763682 11.461604 6.648025 7.389806 38 H 6.789663 10.845025 12.785834 8.051034 8.887009 39 H 7.146308 9.768508 9.849164 5.829208 7.492629 40 H 4.951181 7.382111 8.056600 3.653537 5.644698 41 H 6.638439 4.525837 2.592049 2.274228 3.750501 42 H 8.901378 4.516478 2.602690 6.014725 6.145747 43 H 7.361213 2.561821 4.520738 5.785302 5.502997 44 H 4.186580 2.392491 6.163634 3.374946 2.078418 45 H 3.567830 3.892708 6.778812 2.734000 2.048449 46 H 4.220283 4.593460 5.551076 2.650967 5.230631 47 H 3.454378 4.298909 6.648646 3.963770 5.995515 48 H 4.613649 3.386325 4.958014 3.379941 5.294290 6 7 8 9 10 6 N 0.000000 7 N 2.268256 0.000000 8 N 4.500654 6.495877 0.000000 9 N 9.246228 11.358216 7.655912 0.000000 10 C 1.324818 1.364061 5.802168 10.040279 0.000000 11 C 2.213429 1.325960 5.721622 11.417039 2.097942 12 C 2.450222 3.621037 3.396244 10.079273 3.493110 13 C 3.325600 4.449253 2.999905 10.062933 4.325858 14 C 4.648261 5.939196 2.491722 10.089592 5.772387 15 C 5.789723 6.988987 3.204503 10.429132 6.840829 16 C 4.765167 6.483575 1.305358 8.918676 6.041130 17 C 6.119859 8.121816 2.314753 7.775981 7.438805 18 C 5.321730 7.446854 1.386820 6.879235 6.633566 19 C 8.311401 10.478184 6.507631 1.164295 9.188864 20 C 5.705883 7.949141 2.472931 5.405563 6.939075 21 C 6.640662 8.895241 3.747558 4.839664 7.830309 22 C 7.358875 9.617769 4.894740 3.514621 8.444306 23 C 7.260663 9.488038 5.108123 2.595960 8.255330 24 C 6.413046 8.604093 4.266046 3.520804 7.410277 25 C 5.582385 7.796232 2.882298 4.845040 6.710859 26 C 4.051167 4.408358 4.464868 11.413982 4.689518 27 C 4.397110 4.485231 5.244757 11.606371 4.781250 28 C 5.490958 5.070924 6.592258 12.930241 5.637826 29 C 6.210290 5.563411 7.254372 14.012152 6.344487 30 C 5.974131 5.500934 6.717061 13.864196 6.278410 31 C 4.968071 4.946270 5.384375 12.630884 5.504119 32 H 2.104530 2.156260 6.426623 9.758631 1.081380 33 H 3.242081 2.151713 6.211648 12.356531 3.156566 34 H 3.269805 5.067259 1.962953 8.214478 4.419426 35 H 5.118074 6.161881 3.327913 10.976386 6.178452 36 H 6.994047 9.014035 3.357646 7.728715 8.297375 37 H 7.025885 9.229418 4.088720 5.640517 8.238047 38 H 8.198805 10.437176 5.852067 3.495725 9.253467 39 H 6.649889 8.735831 4.903533 3.507335 7.528603 40 H 5.148962 7.264160 2.535981 5.657637 6.255643 41 H 4.162438 4.522435 5.008533 10.814852 4.554348 42 H 7.156564 6.288678 8.327192 15.018316 7.168728 43 H 6.783376 6.189673 7.465499 14.767498 7.063715 44 H 3.277020 3.976480 4.090669 10.994925 4.138900 45 H 2.533473 4.198980 2.781163 9.238681 3.764612 46 H 5.700148 7.035214 3.032595 9.717836 6.738647 47 H 6.688034 7.973563 3.496783 10.607092 7.799721 48 H 6.128641 6.995091 4.210894 11.396607 7.038395 11 12 13 14 15 11 C 0.000000 12 C 2.540475 0.000000 13 C 3.416693 1.563710 0.000000 14 C 4.831368 2.561006 1.576396 0.000000 15 C 5.940071 3.943563 2.580559 1.542650 0.000000 16 C 5.496905 2.993735 2.543990 1.511427 2.495598 17 C 7.284101 4.836713 4.860221 3.935939 4.694468 18 C 6.742094 4.423013 4.310838 3.691812 4.379905 19 C 10.451277 8.999843 8.975720 8.955211 9.323622 20 C 7.458466 5.398419 5.323863 4.957581 5.520379 21 C 8.463666 6.456467 6.579554 6.175073 6.810191 22 C 9.342750 7.532468 7.646264 7.375615 7.932404 23 C 9.332737 7.711218 7.674981 7.575872 7.990310 24 C 8.430912 6.851940 6.633087 6.627173 6.930581 25 C 7.452094 5.652943 5.375576 5.262548 5.616509 26 C 3.341443 2.533009 1.532010 2.553389 3.014693 27 C 3.733226 3.589471 2.548263 3.660465 3.720475 28 C 4.404064 4.736177 3.824002 4.802338 4.701267 29 C 4.740294 5.110406 4.369161 5.143571 5.109094 30 C 4.435620 4.433000 3.862852 4.422428 4.615714 31 C 3.744992 3.150221 2.570707 3.117485 3.586980 32 H 3.141803 4.479750 5.250721 6.677245 7.693502 33 H 1.080079 2.875939 3.623857 4.906305 5.962233 34 H 4.425158 2.668017 1.932615 2.497077 3.107390 35 H 4.934016 2.750993 2.174558 1.092356 2.157183 36 H 8.203991 5.796180 5.919088 4.971084 5.690540 37 H 8.716868 6.622508 6.877219 6.342234 7.081136 38 H 10.185940 8.398591 8.610099 8.305549 8.906871 39 H 8.667639 7.296782 6.966146 7.100468 7.275261 40 H 6.891072 5.154966 4.652504 4.639809 4.853138 41 H 3.998923 3.821267 2.744349 3.917733 3.905317 42 H 5.570588 6.157715 5.452426 6.193312 6.071193 43 H 5.096830 5.119180 4.709114 5.084282 5.306072 44 H 2.737311 1.089796 2.193922 2.819687 4.239461 45 H 3.311242 1.089512 2.185586 2.751903 4.206056 46 H 6.135656 4.254420 2.807193 2.177472 1.091643 47 H 6.886049 4.733265 3.529843 2.176910 1.092323 48 H 5.918641 4.263342 2.844807 2.182438 1.091920 16 17 18 19 20 16 C 0.000000 17 C 2.448026 0.000000 18 C 2.240397 1.372990 0.000000 19 C 7.762917 6.626636 5.714973 0.000000 20 C 3.609751 2.540970 1.473746 4.241303 0.000000 21 C 4.740693 3.034233 2.509644 3.725944 1.407023 22 C 5.998698 4.414778 3.783847 2.458381 2.430982 23 C 6.347771 5.220049 4.283296 1.431685 2.809619 24 C 5.560662 4.957018 3.775680 2.458591 2.431450 25 C 4.174517 3.775026 2.495905 3.726901 1.406470 26 C 3.890699 6.291961 5.802977 10.354161 6.814092 27 C 4.918523 7.301952 6.621608 10.611070 7.442712 28 C 6.168798 8.589978 7.972262 11.954217 8.823466 29 C 6.606848 9.035463 8.606359 12.996112 9.609927 30 C 5.884514 8.247182 8.000409 12.797808 9.139971 31 C 4.537976 6.883590 6.642534 11.544936 7.804033 32 H 6.829305 8.046979 7.153056 9.000348 7.250996 33 H 5.771348 7.685799 7.280702 11.360528 8.145578 34 H 2.464601 4.240011 3.223361 7.149624 3.831031 35 H 2.122122 4.276967 4.344802 9.828824 5.717670 36 H 3.506213 1.079492 2.215143 6.620329 2.943276 37 H 4.848966 2.745470 2.735401 4.589660 2.165985 38 H 6.885442 5.075405 4.655938 2.681171 3.413021 39 H 6.199874 5.895469 4.643994 2.682135 3.413579 40 H 3.796636 4.048340 2.697809 4.598685 2.155578 41 H 4.953961 7.219197 6.363344 9.863217 6.997408 42 H 7.669799 10.100027 9.681991 14.017259 10.680615 43 H 6.516767 8.792827 8.689060 13.682695 9.904736 44 H 3.390272 5.167630 5.025434 9.899148 6.143158 45 H 2.585557 3.984857 3.575653 8.146820 4.508714 46 H 2.783622 4.825473 4.231382 8.649010 5.139251 47 H 2.700198 4.493890 4.420813 9.493046 5.618439 48 H 3.449372 5.726678 5.435713 10.306151 6.568985 21 22 23 24 25 21 C 0.000000 22 C 1.387442 0.000000 23 C 2.417594 1.406579 0.000000 24 C 2.795899 2.433160 1.405292 0.000000 25 C 2.420695 2.795719 2.417419 1.388612 0.000000 26 C 8.096043 9.139735 9.091719 7.974597 6.760669 27 C 8.782176 9.693395 9.447208 8.218220 7.130213 28 C 10.166088 11.079967 10.812325 9.562496 8.496222 29 C 10.916763 11.931118 11.790713 10.595354 9.446594 30 C 10.382255 11.496095 11.517852 10.416406 9.178804 31 C 9.022000 10.157763 10.238112 9.187454 7.919530 32 H 8.054840 8.503484 8.208045 7.413427 6.903400 33 H 9.174333 10.139192 10.191015 9.276351 8.217224 34 H 5.171296 6.062235 5.897992 4.766752 3.575711 35 H 6.823171 8.095277 8.426399 7.566168 6.188699 36 H 2.933393 4.257421 5.285906 5.299149 4.300713 37 H 1.084065 2.133454 3.394107 3.879745 3.408669 38 H 2.147985 1.083998 2.162450 3.415341 3.879695 39 H 3.880080 3.415747 2.161464 1.084186 2.149254 40 H 3.402271 3.878676 3.398643 2.142758 1.082979 41 H 8.353305 9.149298 8.771297 7.491077 6.505991 42 H 11.994110 12.998548 12.830650 11.615240 10.487266 43 H 11.100655 12.267520 12.373369 11.318129 10.047008 44 H 7.120504 8.276358 8.580431 7.792093 6.554979 45 H 5.468006 6.560404 6.841072 6.103578 4.914497 46 H 6.494826 7.489637 7.378416 6.223748 4.989318 47 H 6.811443 7.975760 8.144199 7.184578 5.868217 48 H 7.873759 8.984008 8.994384 7.883906 6.596525 26 27 28 29 30 26 C 0.000000 27 C 1.399579 0.000000 28 C 2.414980 1.389194 0.000000 29 C 2.837186 2.436844 1.389092 0.000000 30 C 2.453158 2.794388 2.386786 1.394106 0.000000 31 C 1.399041 2.383782 2.725268 2.399589 1.388047 32 H 5.657697 5.611414 6.440234 7.237393 7.277348 33 H 3.196058 3.687335 4.105047 4.132542 3.693152 34 H 3.209387 3.633727 5.020809 5.902940 5.654457 35 H 2.776900 4.072521 5.025727 5.070570 4.098695 36 H 7.345199 8.376842 9.659358 10.073669 9.240842 37 H 8.402771 9.227712 10.596908 11.234050 10.576429 38 H 10.119504 10.717985 12.106582 12.928453 12.447685 39 H 8.191666 8.251648 9.544737 10.670832 10.633019 40 H 5.937809 6.192670 7.537073 8.536459 8.360032 41 H 2.152067 1.081526 2.147872 3.409381 3.875764 42 H 3.920499 3.412228 2.150910 1.083532 2.167271 43 H 3.418897 3.877469 3.384604 2.167281 1.083662 44 H 2.759857 3.998399 4.943622 5.016604 4.096379 45 H 3.476091 4.494316 5.724458 6.161316 5.466778 46 H 3.342862 3.715401 4.783955 5.457083 5.207854 47 H 4.022034 4.782180 5.683253 5.968499 5.374845 48 H 2.681058 3.251091 3.975616 4.246412 3.816870 31 32 33 34 35 31 C 0.000000 32 H 6.539717 0.000000 33 H 3.193149 4.171306 0.000000 34 H 4.447489 5.051544 5.003582 0.000000 35 H 2.820706 7.157863 4.804379 3.496511 0.000000 36 H 7.880594 8.858365 8.608796 5.281831 5.219906 37 H 9.195216 8.529684 9.359485 5.706327 6.837751 38 H 11.094055 9.272963 10.983807 7.088174 8.962486 39 H 9.479018 7.440236 9.542020 5.040339 8.102492 40 H 7.158394 6.511202 7.622519 2.776580 5.650086 41 H 3.373003 5.240862 4.223849 3.203255 4.565700 42 H 3.393680 8.017598 4.896948 6.956614 6.076581 43 H 2.138433 8.084122 4.214254 6.571951 4.557299 44 H 2.855292 5.176150 2.698697 3.646143 2.565274 45 H 4.139738 4.615577 3.798637 2.558168 3.042133 46 H 4.225609 7.485102 6.311146 2.692769 3.065281 47 H 4.391587 8.651142 6.873752 3.918885 2.513290 48 H 3.025246 7.933551 5.784159 3.776349 2.478583 36 37 38 39 40 36 H 0.000000 37 H 2.310328 0.000000 38 H 4.714475 2.456109 0.000000 39 H 6.312979 4.963901 4.311558 0.000000 40 H 4.775043 4.305991 4.962662 2.470965 0.000000 41 H 8.295271 8.908805 10.195210 7.421656 5.524229 42 H 11.133919 12.316274 14.001026 11.650716 9.557446 43 H 9.736751 11.211326 13.187820 11.587954 9.270426 44 H 6.060482 7.144159 9.087992 8.298101 6.106616 45 H 4.893110 5.589640 7.385986 6.659649 4.588283 46 H 5.833305 6.922264 8.510583 6.453573 4.120060 47 H 5.380831 6.986700 8.898603 7.608970 5.222977 48 H 6.719215 8.146127 9.968890 8.153583 5.767757 41 42 43 44 45 41 H 0.000000 42 H 4.293142 0.000000 43 H 4.958960 2.526998 0.000000 44 H 4.474937 6.016520 4.583078 0.000000 45 H 4.563694 7.219680 6.123055 1.769256 0.000000 46 H 3.596606 6.410129 6.021942 4.784341 4.438585 47 H 4.986185 6.880173 5.926166 4.917649 4.852529 48 H 3.644370 5.141664 4.488884 4.430018 4.761948 46 47 48 46 H 0.000000 47 H 1.774241 0.000000 48 H 1.773950 1.769124 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): 0.2278005 0.0714740 0.0645022 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 3103.4694913445 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.022244 0.008862 -0.015295 Rot= 1.000000 -0.000440 0.000579 -0.000280 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41225547. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3687. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3668 730. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3687. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2224 1165. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43936262 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 0.000045444 0.000593296 -0.000238982 2 9 0.000182985 0.001353615 0.000014370 3 9 -0.000337110 0.000070472 0.000126125 4 8 -0.000093704 0.000928622 -0.001009137 5 7 0.000872679 -0.000308921 0.001041599 6 7 -0.000289707 -0.001140398 0.000747502 7 7 -0.000317604 0.000470572 -0.000578018 8 7 0.000025370 0.000175485 0.000218035 9 7 -0.000118899 0.000290053 -0.000463178 10 6 -0.002223352 0.000170464 -0.001220130 11 6 0.001342608 0.000465821 0.000618899 12 6 0.001011404 -0.000297260 -0.000761197 13 6 -0.000482569 -0.000298494 -0.000210300 14 6 0.000031294 0.000057554 0.000636429 15 6 0.000116237 0.000035214 0.000353978 16 6 -0.000624535 -0.000457096 -0.000181404 17 6 0.000140447 -0.000151196 -0.000477665 18 6 0.000464483 -0.000067282 -0.000027411 19 6 0.000192128 -0.000559944 0.000948133 20 6 0.000219197 -0.000024892 -0.000006755 21 6 0.000340115 -0.000125174 -0.000596432 22 6 0.000451475 -0.000120582 -0.000506201 23 6 0.000192395 0.000073549 -0.000116725 24 6 -0.000541845 0.000134610 0.000513468 25 6 -0.000600928 0.000145670 0.000179670 26 6 -0.000336984 -0.000666260 -0.000342577 27 6 0.000022001 0.000240459 0.000318787 28 6 0.000285551 0.000074254 -0.000162153 29 6 0.000309563 -0.000245882 0.000027681 30 6 -0.000001078 -0.000080840 0.000279131 31 6 0.000081262 0.000130476 -0.000034491 32 1 -0.000004348 -0.000024205 -0.000018725 33 1 0.000033375 0.000204265 -0.000366691 34 1 0.000214898 -0.000656923 0.001265715 35 1 0.000151595 -0.000463372 0.000284181 36 1 -0.000070026 -0.000087643 0.000142660 37 1 -0.000300789 0.000187941 0.000015657 38 1 0.000153140 -0.000090071 0.000223893 39 1 0.000171012 -0.000062061 0.000107246 40 1 -0.000069010 0.000147838 -0.000246790 41 1 0.000120534 -0.000113820 0.000085721 42 1 0.000081770 0.000042539 -0.000151241 43 1 -0.000219525 0.000118991 -0.000067063 44 1 -0.000572105 0.000644034 -0.000539264 45 1 0.000039542 -0.000176242 0.000379277 46 1 0.000265267 -0.000210895 -0.000070434 47 1 -0.000395081 -0.000358293 0.000091246 48 1 0.000041429 0.000031950 -0.000226439 ------------------------------------------------------------------- Cartesian Forces: Max 0.002223352 RMS 0.000464778 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 0.001609772 RMS 0.000422794 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.93D-05 DEPred=-1.74D-04 R=-2.84D-01 Trust test=-2.84D-01 RLast= 1.81D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00203 0.00230 0.00236 0.00643 0.00663 Eigenvalues --- 0.00894 0.01099 0.01135 0.01227 0.01467 Eigenvalues --- 0.01600 0.01617 0.01654 0.01724 0.01738 Eigenvalues --- 0.01923 0.02015 0.02022 0.02085 0.02092 Eigenvalues --- 0.02116 0.02125 0.02128 0.02129 0.02158 Eigenvalues --- 0.02161 0.02163 0.02168 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02225 0.02286 0.02396 Eigenvalues --- 0.02451 0.02490 0.02713 0.04110 0.04356 Eigenvalues --- 0.04659 0.05243 0.05363 0.05506 0.05562 Eigenvalues --- 0.05808 0.06538 0.07245 0.09630 0.12774 Eigenvalues --- 0.15613 0.15996 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16049 0.16770 Eigenvalues --- 0.17382 0.17817 0.20093 0.21895 0.22090 Eigenvalues --- 0.22307 0.22532 0.23156 0.23544 0.23620 Eigenvalues --- 0.23736 0.24369 0.24531 0.24654 0.24991 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25257 0.26196 0.26964 0.28206 0.28914 Eigenvalues --- 0.29286 0.30607 0.31930 0.32814 0.34302 Eigenvalues --- 0.34408 0.34459 0.34539 0.34692 0.34965 Eigenvalues --- 0.35268 0.35355 0.35376 0.35391 0.35453 Eigenvalues --- 0.35483 0.35564 0.35764 0.35792 0.35921 Eigenvalues --- 0.35981 0.37611 0.40605 0.41128 0.41867 Eigenvalues --- 0.42335 0.42713 0.43488 0.44761 0.44952 Eigenvalues --- 0.45856 0.46054 0.46078 0.46369 0.46447 Eigenvalues --- 0.47223 0.47513 0.47724 0.48382 0.50387 Eigenvalues --- 0.51605 0.52539 0.53111 0.54091 0.58576 Eigenvalues --- 0.61139 0.63785 1.25394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.03876208D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.41118 0.49963 0.08919 Iteration 1 RMS(Cart)= 0.03688286 RMS(Int)= 0.00043059 Iteration 2 RMS(Cart)= 0.00073917 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31625 -0.00039 0.00161 -0.00298 -0.00137 3.31487 R2 3.26280 0.00033 0.00075 -0.00069 0.00007 3.26286 R3 2.57791 0.00018 0.00074 -0.00094 -0.00020 2.57772 R4 2.55552 -0.00036 -0.00241 0.00336 0.00095 2.55646 R5 2.67041 0.00000 -0.00151 0.00222 0.00071 2.67111 R6 1.84485 0.00137 0.00063 0.00025 0.00087 1.84573 R7 2.57471 -0.00106 0.00014 -0.00106 -0.00093 2.57378 R8 2.55260 0.00077 0.00146 -0.00153 -0.00007 2.55253 R9 2.74818 -0.00059 -0.00252 0.00321 0.00069 2.74887 R10 2.50354 0.00002 -0.00033 0.00049 0.00016 2.50371 R11 2.57770 -0.00019 -0.00024 0.00018 -0.00006 2.57764 R12 2.50570 -0.00160 -0.00198 0.00183 -0.00015 2.50555 R13 2.46677 0.00009 -0.00094 0.00154 0.00060 2.46737 R14 2.62071 -0.00044 -0.00050 0.00045 -0.00006 2.62065 R15 2.20020 -0.00049 -0.00038 0.00041 0.00003 2.20023 R16 2.04351 -0.00001 0.00027 -0.00045 -0.00018 2.04333 R17 2.04105 0.00031 0.00070 -0.00073 -0.00003 2.04102 R18 2.95498 -0.00041 -0.00015 -0.00011 -0.00026 2.95473 R19 2.05942 0.00095 0.00117 -0.00082 0.00035 2.05976 R20 2.05888 0.00041 0.00095 -0.00105 -0.00009 2.05879 R21 2.97896 0.00033 -0.00103 0.00262 0.00159 2.98054 R22 2.89508 0.00020 0.00043 -0.00061 -0.00019 2.89489 R23 2.91519 0.00031 0.00030 -0.00003 0.00028 2.91546 R24 2.85618 -0.00049 -0.00105 0.00138 0.00033 2.85651 R25 2.06425 -0.00045 0.00059 -0.00122 -0.00064 2.06362 R26 2.06291 0.00033 0.00054 -0.00046 0.00008 2.06298 R27 2.06419 0.00053 0.00104 -0.00093 0.00011 2.06431 R28 2.06343 0.00023 0.00078 -0.00089 -0.00011 2.06332 R29 2.59457 0.00017 0.00022 -0.00028 -0.00006 2.59451 R30 2.03994 0.00017 0.00044 -0.00047 -0.00004 2.03991 R31 2.78498 0.00009 -0.00005 0.00022 0.00018 2.78515 R32 2.70549 0.00046 0.00058 -0.00042 0.00016 2.70566 R33 2.65889 -0.00035 -0.00049 0.00042 -0.00007 2.65882 R34 2.65784 -0.00058 -0.00057 0.00035 -0.00022 2.65762 R35 2.62189 0.00044 0.00016 0.00014 0.00030 2.62218 R36 2.04859 0.00033 0.00077 -0.00078 -0.00001 2.04857 R37 2.65805 -0.00048 -0.00037 0.00011 -0.00026 2.65779 R38 2.04846 0.00020 0.00055 -0.00061 -0.00006 2.04840 R39 2.65562 -0.00028 -0.00035 0.00026 -0.00009 2.65553 R40 2.62410 0.00047 0.00021 0.00009 0.00030 2.62439 R41 2.04881 0.00013 0.00049 -0.00059 -0.00010 2.04871 R42 2.04653 0.00024 0.00044 -0.00041 0.00003 2.04657 R43 2.64482 -0.00005 0.00012 -0.00028 -0.00016 2.64466 R44 2.64380 0.00064 -0.00004 0.00061 0.00058 2.64438 R45 2.62520 -0.00007 0.00038 -0.00066 -0.00028 2.62492 R46 2.04379 0.00019 0.00019 -0.00006 0.00014 2.04393 R47 2.62500 -0.00028 0.00027 -0.00064 -0.00037 2.62464 R48 2.63448 0.00030 0.00008 0.00015 0.00022 2.63470 R49 2.04758 0.00016 0.00045 -0.00049 -0.00004 2.04754 R50 2.62303 0.00002 0.00000 0.00004 0.00004 2.62307 R51 2.04782 0.00025 0.00052 -0.00050 0.00003 2.04785 A1 1.55959 -0.00037 -0.00106 0.00120 0.00014 1.55973 A2 1.85930 0.00077 0.00238 -0.00184 0.00054 1.85984 A3 1.90815 0.00065 -0.00054 0.00200 0.00146 1.90961 A4 2.10930 -0.00026 -0.00194 0.00232 0.00038 2.10968 A5 2.26532 -0.00039 0.00240 -0.00416 -0.00176 2.26356 A6 1.79016 -0.00152 -0.00023 -0.00237 -0.00260 1.78755 A7 1.78884 -0.00100 0.00024 -0.00249 -0.00224 1.78660 A8 1.96547 0.00012 -0.00015 0.00068 0.00052 1.96600 A9 2.00766 0.00161 0.00034 0.00261 0.00295 2.01061 A10 2.12362 -0.00081 0.00013 -0.00178 -0.00165 2.12197 A11 2.15188 -0.00080 -0.00047 -0.00084 -0.00130 2.15058 A12 1.92997 0.00027 0.00018 0.00025 0.00044 1.93040 A13 2.14470 0.00013 0.00020 0.00017 0.00037 2.14507 A14 2.20844 -0.00039 -0.00036 -0.00046 -0.00082 2.20762 A15 1.97443 0.00096 -0.00005 0.00177 0.00172 1.97615 A16 1.89751 -0.00037 0.00144 -0.00297 -0.00153 1.89598 A17 1.85686 -0.00030 -0.00086 0.00046 -0.00040 1.85647 A18 1.92447 -0.00032 -0.00119 0.00146 0.00028 1.92475 A19 1.91337 -0.00025 0.00068 -0.00147 -0.00079 1.91257 A20 1.89460 0.00026 -0.00001 0.00068 0.00067 1.89528 A21 1.91894 0.00056 0.00140 -0.00250 -0.00109 1.91785 A22 1.92278 -0.00061 -0.00333 0.00482 0.00149 1.92427 A23 1.87017 -0.00037 0.00056 -0.00314 -0.00259 1.86758 A24 1.90745 -0.00022 -0.00043 0.00122 0.00080 1.90824 A25 1.91657 -0.00084 -0.00106 0.00047 -0.00060 1.91598 A26 1.92774 0.00149 0.00288 -0.00096 0.00192 1.92966 A27 1.94869 0.00033 -0.00061 0.00128 0.00068 1.94937 A28 1.93614 -0.00039 -0.00377 0.00587 0.00210 1.93824 A29 1.88074 0.00019 0.00240 -0.00268 -0.00027 1.88047 A30 1.91278 -0.00022 -0.00058 -0.00053 -0.00109 1.91168 A31 1.89714 -0.00005 0.00144 -0.00199 -0.00056 1.89658 A32 1.88666 0.00015 0.00132 -0.00227 -0.00095 1.88572 A33 1.92555 0.00011 -0.00047 0.00088 0.00041 1.92596 A34 1.92408 0.00007 0.00069 -0.00071 -0.00002 1.92406 A35 1.93213 0.00001 -0.00009 0.00003 -0.00006 1.93207 A36 1.89649 -0.00008 0.00019 -0.00038 -0.00019 1.89630 A37 1.89655 -0.00010 -0.00059 0.00051 -0.00008 1.89647 A38 1.88813 -0.00002 0.00028 -0.00035 -0.00007 1.88805 A39 1.97894 0.00030 0.00073 -0.00096 -0.00021 1.97873 A40 2.13531 0.00040 -0.00100 0.00183 0.00085 2.13616 A41 2.16843 -0.00070 0.00046 -0.00125 -0.00077 2.16766 A42 1.93079 0.00031 0.00035 0.00000 0.00036 1.93115 A43 2.10455 -0.00012 0.00068 -0.00116 -0.00048 2.10406 A44 2.24757 -0.00019 -0.00101 0.00116 0.00015 2.24772 A45 1.98990 -0.00036 0.00014 -0.00098 -0.00083 1.98907 A46 2.08773 0.00008 -0.00060 0.00120 0.00059 2.08832 A47 2.20549 0.00028 0.00046 -0.00023 0.00023 2.20571 A48 2.11487 0.00020 0.00089 -0.00105 -0.00016 2.11471 A49 2.09626 0.00004 -0.00030 0.00060 0.00031 2.09656 A50 2.07206 -0.00024 -0.00060 0.00045 -0.00015 2.07192 A51 2.11008 0.00016 0.00033 -0.00022 0.00011 2.11019 A52 2.09867 -0.00021 -0.00061 0.00044 -0.00016 2.09851 A53 2.07430 0.00005 0.00027 -0.00022 0.00005 2.07435 A54 2.09137 0.00021 0.00076 -0.00078 -0.00002 2.09135 A55 2.09817 0.00011 0.00058 -0.00052 0.00007 2.09823 A56 2.09362 -0.00032 -0.00134 0.00129 -0.00005 2.09357 A57 2.09488 0.00011 0.00049 -0.00051 -0.00001 2.09487 A58 2.09674 0.00037 0.00107 -0.00103 0.00004 2.09678 A59 2.09156 -0.00049 -0.00156 0.00154 -0.00003 2.09154 A60 2.09127 0.00035 0.00118 -0.00118 0.00000 2.09127 A61 2.09365 -0.00034 -0.00135 0.00130 -0.00005 2.09360 A62 2.09826 -0.00001 0.00017 -0.00012 0.00005 2.09831 A63 2.10999 0.00001 -0.00011 0.00019 0.00008 2.11007 A64 2.08394 -0.00017 -0.00085 0.00090 0.00005 2.08400 A65 2.08921 0.00016 0.00097 -0.00110 -0.00014 2.08908 A66 2.10618 -0.00152 -0.00035 -0.00192 -0.00227 2.10391 A67 2.13828 0.00159 0.00020 0.00205 0.00225 2.14054 A68 2.03871 -0.00007 0.00008 -0.00013 -0.00004 2.03867 A69 2.09415 0.00020 0.00052 -0.00052 0.00000 2.09415 A70 2.09028 -0.00012 -0.00040 0.00039 -0.00002 2.09026 A71 2.09876 -0.00008 -0.00012 0.00014 0.00002 2.09878 A72 2.06843 0.00007 0.00098 -0.00131 -0.00033 2.06810 A73 2.07516 -0.00008 0.00000 -0.00008 -0.00008 2.07508 A74 2.13960 0.00000 -0.00098 0.00139 0.00041 2.14001 A75 2.06105 0.00000 0.00057 -0.00089 -0.00031 2.06074 A76 2.10119 -0.00006 -0.00121 0.00167 0.00047 2.10165 A77 2.12095 0.00006 0.00064 -0.00079 -0.00015 2.12080 A78 2.08035 0.00015 0.00007 0.00016 0.00023 2.08058 A79 2.12078 -0.00003 0.00063 -0.00096 -0.00034 2.12044 A80 2.08205 -0.00012 -0.00070 0.00080 0.00011 2.08216 A81 2.07998 0.00088 0.00067 0.00032 0.00098 2.08096 A82 2.05070 -0.00059 -0.00040 -0.00030 -0.00070 2.04999 A83 2.15250 -0.00028 -0.00026 -0.00001 -0.00028 2.15222 A84 3.13478 0.00052 0.00503 0.00139 0.00643 3.14120 A85 3.14661 -0.00026 -0.00416 0.00245 -0.00171 3.14490 D1 0.00586 -0.00023 -0.00475 0.00351 -0.00124 0.00462 D2 3.11457 -0.00014 0.00361 -0.00876 -0.00515 3.10942 D3 0.00217 0.00020 0.00320 -0.00136 0.00184 0.00402 D4 -3.11593 0.00009 0.00217 -0.00157 0.00061 -3.11532 D5 1.25063 0.00010 -0.02447 0.03463 0.01016 1.26079 D6 -0.85263 0.00041 -0.02272 0.03164 0.00892 -0.84371 D7 -2.95040 -0.00082 -0.02463 0.03195 0.00732 -2.94308 D8 0.00098 0.00005 0.00124 -0.00148 -0.00024 0.00075 D9 3.11432 0.00009 -0.00101 0.00340 0.00238 3.11670 D10 -0.00236 -0.00004 -0.00075 0.00065 -0.00010 -0.00246 D11 -3.13137 -0.00006 -0.00281 0.00367 0.00086 -3.13050 D12 -3.11238 -0.00009 0.00188 -0.00495 -0.00307 -3.11545 D13 0.04180 -0.00012 -0.00018 -0.00193 -0.00211 0.03969 D14 -1.56076 -0.00003 -0.00559 0.00900 0.00341 -1.55735 D15 2.57838 -0.00001 -0.00508 0.00808 0.00300 2.58138 D16 0.54098 0.00003 -0.00534 0.00853 0.00319 0.54417 D17 1.54612 0.00004 -0.00844 0.01514 0.00669 1.55282 D18 -0.59792 0.00006 -0.00794 0.01422 0.00628 -0.59164 D19 -2.63532 0.00010 -0.00820 0.01467 0.00647 -2.62885 D20 0.00068 -0.00005 -0.00139 0.00189 0.00050 0.00118 D21 3.13345 0.00001 -0.00024 0.00060 0.00036 3.13381 D22 -0.00204 0.00003 0.00097 -0.00153 -0.00056 -0.00260 D23 -3.13465 -0.00004 -0.00021 -0.00021 -0.00041 -3.13507 D24 0.00257 0.00001 -0.00009 0.00046 0.00037 0.00293 D25 3.13100 0.00004 0.00206 -0.00269 -0.00063 3.13038 D26 -0.01223 0.00019 0.00494 -0.00466 0.00027 -0.01196 D27 -3.12022 0.00007 -0.00359 0.00782 0.00423 -3.11599 D28 0.01415 -0.00004 -0.00242 0.00362 0.00120 0.01535 D29 -3.13909 -0.00007 -0.00274 0.00294 0.00021 -3.13888 D30 0.93775 -0.00003 -0.01217 0.00940 -0.00278 0.93498 D31 3.05024 -0.00058 -0.01566 0.01455 -0.00111 3.04913 D32 -1.11580 0.00059 -0.01305 0.01444 0.00139 -1.11442 D33 3.06677 -0.00006 -0.01121 0.00787 -0.00334 3.06342 D34 -1.10393 -0.00061 -0.01470 0.01302 -0.00168 -1.10560 D35 1.01321 0.00056 -0.01209 0.01291 0.00082 1.01403 D36 -1.13151 -0.00010 -0.01152 0.00869 -0.00284 -1.13434 D37 0.98099 -0.00064 -0.01502 0.01384 -0.00117 0.97981 D38 3.09812 0.00052 -0.01240 0.01373 0.00132 3.09945 D39 -1.06008 0.00016 0.00596 -0.01756 -0.01161 -1.07169 D40 1.07896 -0.00017 0.00212 -0.01314 -0.01103 1.06792 D41 3.14101 -0.00010 0.00302 -0.01417 -0.01116 3.12986 D42 3.11295 -0.00001 0.00657 -0.01828 -0.01171 3.10124 D43 -1.03120 -0.00034 0.00273 -0.01385 -0.01113 -1.04233 D44 1.03086 -0.00026 0.00363 -0.01488 -0.01125 1.01961 D45 1.00260 0.00024 0.00634 -0.01904 -0.01269 0.98990 D46 -3.14155 -0.00009 0.00250 -0.01461 -0.01211 3.12952 D47 -1.07949 -0.00001 0.00340 -0.01565 -0.01224 -1.09173 D48 -0.05528 0.00057 0.02987 0.02283 0.05269 -0.00259 D49 3.09187 0.00106 0.03659 0.02337 0.05995 -3.13136 D50 2.02839 0.00055 0.03129 0.01825 0.04953 2.07793 D51 -1.10764 0.00104 0.03801 0.01879 0.05680 -1.05085 D52 -2.14989 0.00068 0.03191 0.01946 0.05136 -2.09852 D53 0.99726 0.00117 0.03863 0.02000 0.05863 1.05589 D54 1.01541 -0.00032 -0.00536 0.00440 -0.00097 1.01444 D55 3.11011 -0.00030 -0.00498 0.00403 -0.00095 3.10916 D56 -1.08457 -0.00027 -0.00426 0.00316 -0.00109 -1.08566 D57 -1.13694 0.00011 0.00026 -0.00360 -0.00334 -1.14028 D58 0.95777 0.00013 0.00064 -0.00397 -0.00333 0.95444 D59 3.04627 0.00016 0.00137 -0.00484 -0.00347 3.04280 D60 3.08776 0.00008 -0.00184 0.00059 -0.00125 3.08651 D61 -1.10071 0.00010 -0.00146 0.00023 -0.00124 -1.10195 D62 0.98779 0.00013 -0.00073 -0.00064 -0.00138 0.98641 D63 2.38258 -0.00008 -0.00037 -0.00504 -0.00541 2.37717 D64 -0.79553 0.00003 0.00892 -0.01865 -0.00973 -0.80526 D65 -1.74088 -0.00008 -0.00409 0.00023 -0.00387 -1.74475 D66 1.36420 0.00004 0.00519 -0.01338 -0.00820 1.35600 D67 0.32412 -0.00018 -0.00192 -0.00378 -0.00570 0.31841 D68 -2.85399 -0.00006 0.00737 -0.01739 -0.01003 -2.86402 D69 -0.00942 -0.00014 -0.00122 -0.00089 -0.00211 -0.01153 D70 -3.13844 -0.00010 -0.00087 -0.00017 -0.00104 -3.13947 D71 3.10623 -0.00001 -0.00006 -0.00070 -0.00075 3.10548 D72 -0.02278 0.00002 0.00029 0.00002 0.00032 -0.02247 D73 2.88005 0.00002 0.00313 -0.00431 -0.00118 2.87887 D74 -0.26363 0.00002 0.00267 -0.00379 -0.00112 -0.26475 D75 -0.27476 -0.00002 0.00277 -0.00508 -0.00231 -0.27707 D76 2.86475 -0.00002 0.00231 -0.00456 -0.00226 2.86249 D77 3.12988 -0.00001 -0.00100 0.00131 0.00031 3.13019 D78 -0.02916 -0.00002 -0.00156 0.00182 0.00026 -0.02891 D79 -0.00966 0.00000 -0.00055 0.00080 0.00025 -0.00941 D80 3.11448 -0.00002 -0.00111 0.00131 0.00020 3.11469 D81 -3.13294 0.00001 0.00108 -0.00138 -0.00030 -3.13324 D82 -0.00107 0.00004 0.00209 -0.00236 -0.00028 -0.00134 D83 0.00662 0.00001 0.00063 -0.00088 -0.00025 0.00637 D84 3.13849 0.00004 0.00164 -0.00186 -0.00022 3.13827 D85 0.00615 -0.00001 -0.00011 0.00005 -0.00006 0.00609 D86 3.13882 -0.00001 -0.00010 -0.00004 -0.00013 3.13869 D87 -3.11824 0.00001 0.00045 -0.00045 0.00000 -3.11824 D88 0.01444 0.00001 0.00046 -0.00054 -0.00008 0.01436 D89 3.13931 0.00001 0.00085 -0.00118 -0.00034 3.13897 D90 0.00053 0.00001 0.00069 -0.00085 -0.00016 0.00037 D91 0.00661 0.00001 0.00083 -0.00109 -0.00026 0.00635 D92 -3.13217 0.00001 0.00067 -0.00075 -0.00008 -3.13225 D93 3.14089 -0.00001 -0.00076 0.00111 0.00035 3.14123 D94 0.00330 -0.00002 -0.00121 0.00142 0.00021 0.00351 D95 -0.00352 -0.00001 -0.00061 0.00077 0.00016 -0.00336 D96 -3.14111 -0.00003 -0.00106 0.00108 0.00003 -3.14108 D97 -0.00012 0.00000 -0.00006 0.00009 0.00004 -0.00008 D98 -3.13197 -0.00003 -0.00106 0.00107 0.00001 -3.13195 D99 3.13746 0.00002 0.00039 -0.00021 0.00018 3.13763 D100 0.00561 -0.00001 -0.00061 0.00077 0.00015 0.00576 D101 -3.13122 0.00010 0.00227 -0.00005 0.00221 -3.12901 D102 0.00915 0.00024 0.00192 0.00258 0.00449 0.01364 D103 0.00512 -0.00036 -0.00407 -0.00056 -0.00463 0.00049 D104 -3.13770 -0.00021 -0.00443 0.00207 -0.00236 -3.14005 D105 -0.01342 0.00051 0.00133 0.00286 0.00419 -0.00923 D106 3.13157 -0.00016 -0.00304 0.00049 -0.00256 3.12901 D107 3.13353 0.00099 0.00781 0.00339 0.01120 -3.13845 D108 -0.00467 0.00032 0.00344 0.00101 0.00445 -0.00021 D109 3.13922 0.00015 0.00181 -0.00006 0.00175 3.14097 D110 -0.00224 0.00015 0.00202 -0.00036 0.00166 -0.00059 D111 -0.00114 0.00001 0.00217 -0.00270 -0.00053 -0.00167 D112 3.14058 0.00000 0.00238 -0.00301 -0.00063 3.13995 D113 3.14026 0.00013 0.00117 0.00056 0.00172 -3.14120 D114 0.00090 -0.00008 -0.00079 0.00017 -0.00062 0.00028 D115 -0.00146 0.00013 0.00096 0.00086 0.00182 0.00036 D116 -3.14082 -0.00007 -0.00100 0.00047 -0.00052 -3.14134 D117 0.00202 -0.00018 -0.00167 -0.00042 -0.00209 -0.00007 D118 -3.13730 -0.00032 -0.00257 -0.00127 -0.00383 -3.14113 D119 3.14135 0.00002 0.00031 -0.00002 0.00028 -3.14155 D120 0.00203 -0.00012 -0.00059 -0.00087 -0.00146 0.00057 D121 -3.13715 -0.00071 -0.00486 -0.00287 -0.00773 3.13830 D122 0.00110 -0.00005 -0.00056 -0.00053 -0.00109 0.00001 D123 0.00222 -0.00057 -0.00399 -0.00204 -0.00603 -0.00381 D124 3.14047 0.00009 0.00031 0.00030 0.00061 3.14108 Item Value Threshold Converged? Maximum Force 0.001610 0.000002 NO RMS Force 0.000423 0.000001 NO Maximum Displacement 0.230279 0.000006 NO RMS Displacement 0.037026 0.000004 NO Predicted change in Energy=-1.805665D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981563 7.949146 6.704447 2 9 0 -1.989974 10.838572 2.787631 3 9 0 2.377662 9.329336 -0.086231 4 8 0 1.105761 8.439219 4.468819 5 7 0 1.121831 11.256254 5.069848 6 7 0 2.152706 10.993884 5.920418 7 7 0 2.683425 12.710979 4.533062 8 7 0 -0.486350 7.369560 6.511925 9 7 0 3.757305 4.168096 12.021405 10 6 0 3.057991 11.889963 5.555903 11 6 0 1.461377 12.278425 4.254755 12 6 0 -0.096630 10.462540 5.106449 13 6 0 -0.043440 9.207911 4.174869 14 6 0 -1.346463 8.344763 4.386484 15 6 0 -1.377271 7.119581 3.449360 16 6 0 -1.466937 7.886288 5.821830 17 6 0 -2.194889 7.238095 8.067095 18 6 0 -0.870185 7.003243 7.793201 19 6 0 2.975426 4.652226 11.307326 20 6 0 0.118995 6.405703 8.707900 21 6 0 -0.131054 6.310379 10.089202 22 6 0 0.798359 5.734596 10.943660 23 6 0 2.011986 5.244253 10.429114 24 6 0 2.277370 5.340310 9.052503 25 6 0 1.338043 5.915389 8.206555 26 6 0 0.076335 9.651990 2.713636 27 6 0 1.186983 9.282177 1.946638 28 6 0 1.290975 9.703810 0.627219 29 6 0 0.325306 10.492295 0.015001 30 6 0 -0.787275 10.868679 0.766243 31 6 0 -0.888776 10.446384 2.084612 32 1 0 4.017488 11.958709 6.049679 33 1 0 0.797060 12.672358 3.499746 34 1 0 0.940353 8.009371 5.330124 35 1 0 -2.206175 8.979149 4.160748 36 1 0 -2.748361 7.018941 8.967594 37 1 0 -1.051724 6.702943 10.505666 38 1 0 0.595393 5.669338 12.006452 39 1 0 3.212048 4.962531 8.653755 40 1 0 1.540847 5.980255 7.144695 41 1 0 1.961410 8.667278 2.384837 42 1 0 0.442537 10.800819 -1.017018 43 1 0 -1.574098 11.482647 0.343979 44 1 0 -0.936511 11.101053 4.832664 45 1 0 -0.224830 10.144369 6.140501 46 1 0 -0.497950 6.493803 3.613593 47 1 0 -2.271762 6.521672 3.638287 48 1 0 -1.392120 7.433726 2.403774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.967241 0.000000 3 F 8.760110 5.441793 0.000000 4 O 4.684488 4.262261 4.812330 0.000000 5 N 5.517855 3.881534 5.645818 2.880483 0.000000 6 N 6.020453 5.196179 6.237079 3.119222 1.361988 7 N 7.712461 5.328518 5.732963 4.554238 2.200668 8 N 2.568866 5.307099 7.455129 2.802369 4.446597 9 N 9.379697 12.758881 13.233920 9.072746 10.271896 10 C 7.302425 5.852410 6.233244 4.111032 2.094410 11 C 6.669585 4.017145 5.327369 3.861579 1.350741 12 C 4.146515 3.017129 5.862610 2.438472 1.454638 13 C 4.076252 2.893524 4.902391 1.413491 2.520824 14 C 2.864092 3.031422 5.902852 2.455423 3.877660 15 C 3.722570 3.826772 5.610966 2.991019 5.097407 16 C 1.754154 4.265667 7.195034 2.958910 4.315538 17 C 1.726632 6.393604 9.579051 5.028377 6.010801 18 C 2.556958 6.404639 8.834289 4.125276 5.428893 19 C 8.218388 11.640931 12.330686 8.037545 9.271199 20 C 4.001187 7.690751 9.538655 4.804029 6.145645 21 C 4.718848 8.790510 10.906291 6.135990 7.157187 22 C 6.096144 10.017294 11.707896 7.023748 8.068148 23 C 6.791548 10.281262 11.286899 6.823061 8.102979 24 C 6.322640 9.364280 9.971903 5.655622 7.224625 25 C 5.005147 8.042274 9.028075 4.516009 6.197622 26 C 5.308201 2.383922 3.638607 2.368798 3.036192 27 C 6.464558 3.636302 2.356373 2.660559 3.695358 28 C 7.633226 4.088972 1.352823 4.048628 4.709102 29 C 7.883634 3.628760 2.361120 4.965957 5.173931 30 C 6.971431 2.352318 3.621203 4.816112 4.723972 31 C 5.653214 1.364069 4.077986 3.700180 3.689182 32 H 8.092715 6.927140 6.874010 4.833640 3.136613 33 H 6.845205 3.411369 5.151051 4.353603 2.139169 34 H 4.156178 4.801610 5.757174 0.976716 3.262350 35 H 2.851761 2.321561 6.258675 3.369771 4.133678 36 H 2.457946 7.304565 10.657663 6.091833 6.937265 37 H 4.441460 8.806350 11.438833 6.641756 7.416543 38 H 6.789948 10.880798 12.759508 8.046653 8.922290 39 H 7.147062 9.797975 9.805740 5.834166 7.538193 40 H 4.952024 7.419835 8.012670 3.660070 5.684780 41 H 6.603615 4.526610 2.591864 2.264316 3.823215 42 H 8.915017 4.515959 2.603139 6.009279 6.141563 43 H 7.410948 2.561097 4.520866 5.784324 5.445468 44 H 4.197658 2.315349 6.190173 3.374703 2.077767 45 H 3.568840 3.852193 6.797752 2.733593 2.048434 46 H 4.223711 4.667479 5.477051 2.662319 5.236918 47 H 3.455841 4.408928 6.585754 3.971704 5.998509 48 H 4.613869 3.478182 4.899460 3.393353 5.295245 6 7 8 9 10 6 N 0.000000 7 N 2.270426 0.000000 8 N 4.522192 6.518752 0.000000 9 N 9.294523 11.410931 7.655870 0.000000 10 C 1.324904 1.364027 5.823262 10.095494 0.000000 11 C 2.214140 1.325881 5.743293 11.461656 2.095964 12 C 2.450385 3.621182 3.419615 10.113825 3.491588 13 C 3.325612 4.453715 3.006249 10.070428 4.326608 14 C 4.649191 5.943511 2.491649 10.088856 5.773664 15 C 5.794574 6.994812 3.199302 10.418977 6.845847 16 C 4.771654 6.493387 1.305676 8.919214 6.047736 17 C 6.133168 8.138783 2.314075 7.777536 7.452430 18 C 5.345128 7.472275 1.386790 6.879639 6.657034 19 C 8.361356 10.531829 6.508738 1.164313 9.245027 20 C 5.740857 7.985116 2.473412 5.405877 6.974948 21 C 6.673046 8.930826 3.747667 4.841706 7.864641 22 C 7.397792 9.660184 4.895289 3.517217 8.486602 23 C 7.307968 9.537623 5.109108 2.596082 8.307092 24 C 6.464395 8.655460 4.267381 3.518333 7.465490 25 C 5.628606 7.841214 2.883538 4.843443 6.758677 26 C 4.049130 4.411876 4.466890 11.413028 4.687993 27 C 4.433226 4.548144 5.224940 11.587118 4.829909 28 C 5.515870 5.122264 6.575513 12.905595 5.673934 29 C 6.202010 5.558432 7.253984 13.997423 6.334243 30 C 5.935039 5.443230 6.734037 13.864692 6.226551 31 C 4.925827 4.887118 5.406467 12.638940 5.450757 32 H 2.103570 2.155403 6.446590 9.819514 1.081284 33 H 3.242638 2.151187 6.232177 12.397749 3.154636 34 H 3.274990 5.077275 1.959973 8.213639 4.426552 35 H 5.114239 6.162253 3.328154 10.977215 6.175010 36 H 7.007561 9.031538 3.357073 7.731544 8.311451 37 H 7.050181 9.258501 4.088276 5.643552 8.264085 38 H 8.235037 10.478366 5.852414 3.500234 9.293555 39 H 6.706009 8.791928 4.905036 3.502784 7.590108 40 H 5.197085 7.309497 2.537734 5.654989 6.304810 41 H 4.236746 4.635482 4.970760 10.785700 4.652295 42 H 7.147725 6.282809 8.325945 14.999372 7.157522 43 H 6.724926 6.097846 7.492946 14.774599 6.984719 44 H 3.276882 3.973104 4.116625 11.035207 4.135396 45 H 2.534322 4.198725 2.811746 9.282148 3.763744 46 H 5.709478 7.044135 3.027773 9.706050 6.748024 47 H 6.692139 7.978848 3.487750 10.590827 7.803978 48 H 6.132479 6.999524 4.207308 11.387702 7.042546 11 12 13 14 15 11 C 0.000000 12 C 2.539726 0.000000 13 C 3.420367 1.563575 0.000000 14 C 4.834772 2.562306 1.577236 0.000000 15 C 5.943085 3.944789 2.581974 1.542797 0.000000 16 C 5.506506 3.004427 2.546667 1.511599 2.494894 17 C 7.301174 4.854395 4.863983 3.935916 4.691057 18 C 6.766411 4.447893 4.316989 3.692186 4.374886 19 C 10.497143 9.035936 8.985531 8.956093 9.315656 20 C 7.491418 5.429076 5.331709 4.958039 5.513680 21 C 8.496716 6.486096 6.586555 6.175511 6.804070 22 C 9.380977 7.564885 7.654350 7.376299 7.925659 23 C 9.375791 7.746453 7.684461 7.576656 7.982536 24 C 8.474767 6.887994 6.643479 6.628019 6.922241 25 C 7.491339 5.687312 5.385507 5.263209 5.608379 26 C 3.345378 2.532284 1.531912 2.555703 3.011206 27 C 3.792124 3.609062 2.546462 3.640047 3.675649 28 C 4.451595 4.750223 3.822616 4.789067 4.665004 29 C 4.738822 5.108988 4.369224 5.149424 5.105761 30 C 4.383325 4.413539 3.863958 4.448482 4.647898 31 C 3.686341 3.123980 2.572466 3.150381 3.628882 32 H 3.139693 4.478189 5.250994 6.678233 7.699496 33 H 1.080064 2.874626 3.628309 4.910099 5.963522 34 H 4.433137 2.672714 1.933638 2.496491 3.114543 35 H 4.934065 2.746812 2.174846 1.092020 2.156652 36 H 8.221613 5.813647 5.922703 4.970885 5.686908 37 H 8.745031 6.648181 6.882623 6.342463 7.076088 38 H 10.223442 8.429930 8.617616 8.306180 8.900474 39 H 8.714262 7.333542 6.977240 7.101346 7.266391 40 H 6.930008 5.189090 4.663431 4.640602 4.844479 41 H 4.097195 3.855602 2.741518 3.879772 3.830845 42 H 5.568927 6.156459 5.452451 6.199239 6.067269 43 H 5.014134 5.089661 4.710951 5.122498 5.358963 44 H 2.733139 1.089980 2.194142 2.822104 4.237915 45 H 3.309611 1.089463 2.184850 2.751948 4.209478 46 H 6.141001 4.259172 2.808556 2.177931 1.091684 47 H 6.888873 4.734674 3.531178 2.177071 1.092384 48 H 5.919433 4.261040 2.846656 2.182478 1.091861 16 17 18 19 20 16 C 0.000000 17 C 2.447709 0.000000 18 C 2.241023 1.372958 0.000000 19 C 7.764304 6.627063 5.715337 0.000000 20 C 3.610638 2.541173 1.473840 4.241568 0.000000 21 C 4.741153 3.034631 2.509581 3.726059 1.406985 22 C 5.999540 4.415277 3.784032 2.458332 2.431161 23 C 6.349041 5.220377 4.283572 1.431771 2.809797 24 C 5.562292 4.957188 3.776015 2.458652 2.431542 25 C 4.176035 3.774997 2.496108 3.727115 1.406355 26 C 3.893618 6.296417 5.806354 10.356345 6.816994 27 C 4.899889 7.285281 6.603619 10.595162 7.424915 28 C 6.155766 8.578039 7.957070 11.934009 8.806160 29 C 6.612312 9.043087 8.608314 12.986383 9.607772 30 C 5.908939 8.274355 8.020387 12.802993 9.154747 31 C 4.566745 6.912969 6.666599 11.556936 7.823723 32 H 6.834870 8.059019 7.175364 9.061647 7.286993 33 H 5.781368 7.703483 7.304267 11.402898 8.176527 34 H 2.460075 4.232684 3.218243 7.151147 3.828283 35 H 2.121323 4.276791 4.345548 9.830810 5.718883 36 H 3.505734 1.079472 2.215173 6.620984 2.943676 37 H 4.848817 2.745877 2.735069 4.589776 2.165848 38 H 6.886046 5.075944 4.656040 2.681017 3.413157 39 H 6.201698 5.895535 4.644318 2.682111 3.413599 40 H 3.798644 4.048296 2.698173 4.598823 2.155523 41 H 4.916954 7.183693 6.327507 9.836650 6.963501 42 H 7.675313 10.107924 9.683222 14.003935 10.676879 43 H 6.553788 8.834485 8.720749 13.694809 9.929607 44 H 3.405072 5.193025 5.055811 9.940416 6.178823 45 H 2.596789 4.004913 3.607572 8.191542 4.548338 46 H 2.784647 4.823613 4.226962 8.639981 5.132284 47 H 2.697736 4.487037 4.411308 9.478500 5.606259 48 H 3.448699 5.723278 5.431727 10.299779 6.563711 21 22 23 24 25 21 C 0.000000 22 C 1.387600 0.000000 23 C 2.417599 1.406443 0.000000 24 C 2.795762 2.432983 1.405245 0.000000 25 C 2.420459 2.795655 2.417518 1.388769 0.000000 26 C 8.099899 9.143336 9.094147 7.975988 6.762119 27 C 8.767563 9.678986 9.430687 8.198816 7.109476 28 C 10.152175 11.064641 10.792805 9.539315 8.473528 29 C 10.917244 11.928749 11.783064 10.584420 9.437969 30 C 10.398379 11.508816 11.525672 10.421949 9.187508 31 C 9.041799 10.174974 10.252185 9.200433 7.935163 32 H 8.088991 8.547129 8.263499 7.473163 6.953650 33 H 9.206362 10.175676 10.230783 9.315758 8.252474 34 H 5.165589 6.058593 5.898642 4.771542 3.580053 35 H 6.824590 8.097051 8.428211 7.567866 6.190045 36 H 2.934342 4.258357 5.286441 5.299338 4.300663 37 H 1.084059 2.133622 3.394106 3.879603 3.408393 38 H 2.148140 1.083966 2.162274 3.415131 3.879599 39 H 3.879889 3.415501 2.161346 1.084132 2.149378 40 H 3.402111 3.878630 3.398688 2.142832 1.082998 41 H 8.324099 9.121774 8.742428 7.458306 6.469458 42 H 11.993381 12.994270 12.820005 11.600820 10.475861 43 H 11.126729 12.289096 12.389008 11.331395 10.064543 44 H 7.157550 8.315823 8.620673 7.830852 6.591498 45 H 5.504591 6.600254 6.885252 6.149776 4.959377 46 H 6.488587 7.482425 7.369700 6.214072 4.980033 47 H 6.800116 7.963266 8.130044 7.169655 5.853831 48 H 7.868800 8.978580 8.988205 7.877383 6.590251 26 27 28 29 30 26 C 0.000000 27 C 1.399496 0.000000 28 C 2.414782 1.389048 0.000000 29 C 2.837380 2.436821 1.388898 0.000000 30 C 2.453261 2.794283 2.386497 1.394225 0.000000 31 C 1.399346 2.383944 2.725202 2.399873 1.388068 32 H 5.655336 5.657785 6.474682 7.224951 7.224168 33 H 3.203129 3.749335 4.160245 4.137472 3.638051 34 H 3.207917 3.623374 5.011125 5.898620 5.655912 35 H 2.785085 4.062959 5.024044 5.087752 4.135972 36 H 7.350092 8.360801 9.648140 10.082685 9.269763 37 H 8.407445 9.215272 10.586650 11.238748 10.596209 38 H 10.123605 10.705254 12.093294 12.927829 12.461430 39 H 8.191993 8.230775 9.518168 10.655499 10.634379 40 H 5.938074 6.168282 7.510312 8.524587 8.366689 41 H 2.152040 1.081599 2.147813 3.409347 3.875730 42 H 3.920675 3.412291 2.150998 1.083510 2.167271 43 H 3.419138 3.877390 3.384247 2.167200 1.083676 44 H 2.759695 4.018294 4.959813 5.017234 4.075788 45 H 3.475132 4.508335 5.734809 6.159988 5.451937 46 H 3.333747 3.659613 4.735275 5.442017 5.227872 47 H 4.020874 4.737614 5.646736 5.969825 5.417454 48 H 2.678259 3.205856 3.938074 4.243893 3.853082 31 32 33 34 35 31 C 0.000000 32 H 6.486933 0.000000 33 H 3.130433 4.169245 0.000000 34 H 4.451751 5.058042 5.011412 0.000000 35 H 2.863330 7.154007 4.805844 3.494073 0.000000 36 H 7.910806 8.870865 8.627195 5.274349 5.219401 37 H 9.217052 8.554286 9.388015 5.697488 6.838995 38 H 11.111518 9.313972 11.020300 7.082946 8.964302 39 H 9.489101 7.508426 9.583184 5.048798 8.104164 40 H 7.173131 6.563133 7.656573 2.787575 5.651325 41 H 3.373264 5.337793 4.317337 3.185924 4.540913 42 H 3.393837 8.003699 4.901990 6.951706 6.094540 43 H 2.138531 8.002967 4.122702 6.576302 4.608118 44 H 2.825359 5.172891 2.692756 3.650833 2.562420 45 H 4.120955 4.614904 3.795862 2.563704 3.033626 46 H 4.255986 7.495925 6.313838 2.704097 3.065021 47 H 4.441837 8.656261 6.875158 3.923422 2.513257 48 H 3.071046 7.939267 5.782467 3.786202 2.477494 36 37 38 39 40 36 H 0.000000 37 H 2.311730 0.000000 38 H 4.715589 2.456358 0.000000 39 H 6.312987 4.963705 4.311269 0.000000 40 H 4.774844 4.305791 4.962584 2.471020 0.000000 41 H 8.260245 8.881749 10.170011 7.388409 5.482081 42 H 11.143470 12.320619 13.998795 11.630978 9.542415 43 H 9.781120 11.241812 13.210395 11.596184 9.285954 44 H 6.086386 7.179109 9.127623 8.336231 6.140469 45 H 4.912125 5.619772 7.423480 6.706716 4.633127 46 H 5.831419 6.917447 8.503836 6.442990 4.109636 47 H 5.373633 6.977266 8.886689 7.593288 5.208072 48 H 6.715294 8.141903 9.963670 8.146622 5.761182 41 42 43 44 45 41 H 0.000000 42 H 4.293203 0.000000 43 H 4.958954 2.526662 0.000000 44 H 4.507001 6.017532 4.549771 0.000000 45 H 4.589821 7.218475 6.100096 1.769794 0.000000 46 H 3.504610 6.393549 6.061108 4.785939 4.448201 47 H 4.908616 6.881162 5.995872 4.917333 4.855403 48 H 3.573258 5.138589 4.546387 4.422259 4.761647 46 47 48 46 H 0.000000 47 H 1.774203 0.000000 48 H 1.773882 1.769078 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): 0.2269605 0.0711060 0.0646283 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3101.8044049648 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.041477 -0.001968 0.007033 Rot= 0.999999 0.000167 -0.000625 0.000911 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= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3698. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3030 2554. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3698. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3690 3688. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43950440 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000178858 0.000480936 -0.000161304 2 9 -0.000386807 -0.000089646 0.000220749 3 9 -0.000576040 0.000198762 0.000273582 4 8 -0.000683003 0.000484242 -0.000393506 5 7 -0.000230986 -0.000843139 0.000620267 6 7 -0.000019063 -0.000339548 0.000040159 7 7 -0.000518250 -0.000243561 -0.000187445 8 7 0.000172888 0.000428306 0.000070494 9 7 -0.000341657 0.000303214 -0.000315156 10 6 -0.000833031 0.000243362 -0.000455214 11 6 0.001019993 0.000599543 0.000468361 12 6 0.000675840 -0.000152919 -0.000265349 13 6 0.000240189 0.000203802 -0.000012145 14 6 0.000555947 0.000213008 0.000116453 15 6 0.000080265 0.000097690 0.000294585 16 6 -0.000184991 -0.000462521 -0.000004145 17 6 0.000058314 -0.000002504 -0.000316101 18 6 0.000305852 -0.000050309 -0.000289312 19 6 0.000571055 -0.000558268 0.000560281 20 6 0.000162820 -0.000005454 0.000013241 21 6 0.000353780 -0.000143488 -0.000496508 22 6 0.000293359 -0.000039309 -0.000609969 23 6 0.000070599 0.000046650 0.000117506 24 6 -0.000593113 0.000176819 0.000429809 25 6 -0.000447383 0.000086120 0.000165831 26 6 -0.000212576 -0.000036427 -0.000279186 27 6 -0.000126622 -0.000074502 -0.000052206 28 6 0.000616183 -0.000155317 -0.000421561 29 6 0.000132160 -0.000126036 0.000082318 30 6 0.000093438 -0.000127101 0.000175922 31 6 0.000201425 -0.000021483 -0.000040469 32 1 0.000119514 0.000019027 0.000032693 33 1 -0.000001477 0.000175224 -0.000330555 34 1 0.000286409 -0.000678721 0.000854356 35 1 -0.000326486 0.000438780 -0.000263858 36 1 -0.000071377 -0.000070579 0.000179391 37 1 -0.000298444 0.000194171 0.000030470 38 1 0.000129929 -0.000084466 0.000238990 39 1 0.000194895 -0.000076609 0.000081767 40 1 -0.000074105 0.000168046 -0.000255809 41 1 0.000082033 0.000081639 0.000063479 42 1 0.000098280 0.000021995 -0.000164129 43 1 -0.000219487 0.000129853 -0.000034186 44 1 -0.000161719 0.000292673 -0.000206729 45 1 0.000003889 -0.000261583 0.000522887 46 1 0.000270210 -0.000172420 0.000008181 47 1 -0.000346971 -0.000339996 0.000119815 48 1 0.000043182 0.000072047 -0.000226747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019993 RMS 0.000322043 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 0.001003673 RMS 0.000246562 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= -1.42D-04 DEPred=-1.81D-04 R= 7.85D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.2426D-01 4.3206D-01 Trust test= 7.85D-01 RLast= 1.44D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00227 0.00232 0.00290 0.00623 0.00674 Eigenvalues --- 0.00913 0.01104 0.01160 0.01264 0.01489 Eigenvalues --- 0.01600 0.01620 0.01667 0.01720 0.01738 Eigenvalues --- 0.01925 0.02020 0.02023 0.02085 0.02093 Eigenvalues --- 0.02116 0.02126 0.02129 0.02130 0.02160 Eigenvalues --- 0.02161 0.02168 0.02175 0.02188 0.02194 Eigenvalues --- 0.02206 0.02218 0.02227 0.02290 0.02403 Eigenvalues --- 0.02457 0.02490 0.02895 0.04169 0.04347 Eigenvalues --- 0.04657 0.05221 0.05368 0.05512 0.05562 Eigenvalues --- 0.05837 0.06696 0.07673 0.09647 0.12726 Eigenvalues --- 0.15735 0.15997 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16287 0.17361 Eigenvalues --- 0.17479 0.18005 0.20036 0.21774 0.22030 Eigenvalues --- 0.22387 0.22661 0.23088 0.23531 0.23704 Eigenvalues --- 0.23759 0.24296 0.24611 0.24943 0.24995 Eigenvalues --- 0.24999 0.24999 0.25000 0.25000 0.25249 Eigenvalues --- 0.25633 0.26127 0.26727 0.28241 0.28963 Eigenvalues --- 0.29235 0.30448 0.32121 0.34082 0.34366 Eigenvalues --- 0.34460 0.34503 0.34616 0.34862 0.35154 Eigenvalues --- 0.35348 0.35378 0.35390 0.35449 0.35473 Eigenvalues --- 0.35508 0.35685 0.35767 0.35879 0.35955 Eigenvalues --- 0.36633 0.38259 0.40682 0.41168 0.41866 Eigenvalues --- 0.42342 0.42782 0.43505 0.44760 0.45067 Eigenvalues --- 0.45956 0.46077 0.46150 0.46419 0.46545 Eigenvalues --- 0.47228 0.47516 0.47705 0.48753 0.50411 Eigenvalues --- 0.51700 0.52574 0.52709 0.54824 0.58596 Eigenvalues --- 0.61667 0.63492 1.25633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-2.94760800D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.57647 0.15420 0.18719 0.08214 Iteration 1 RMS(Cart)= 0.03858634 RMS(Int)= 0.00013945 Iteration 2 RMS(Cart)= 0.00040298 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31487 -0.00011 0.00138 -0.00232 -0.00094 3.31393 R2 3.26286 0.00021 0.00041 -0.00010 0.00031 3.26317 R3 2.57772 0.00040 0.00050 -0.00027 0.00023 2.57795 R4 2.55646 -0.00066 -0.00170 0.00175 0.00005 2.55651 R5 2.67111 -0.00012 -0.00112 0.00144 0.00032 2.67143 R6 1.84573 0.00100 0.00009 0.00119 0.00127 1.84700 R7 2.57378 -0.00035 0.00038 -0.00107 -0.00069 2.57309 R8 2.55253 0.00061 0.00087 -0.00047 0.00040 2.55293 R9 2.74887 -0.00061 -0.00165 0.00140 -0.00025 2.74861 R10 2.50371 -0.00001 -0.00025 0.00034 0.00009 2.50380 R11 2.57764 -0.00028 -0.00012 -0.00020 -0.00032 2.57732 R12 2.50555 -0.00099 -0.00109 0.00042 -0.00068 2.50487 R13 2.46737 -0.00026 -0.00072 0.00084 0.00012 2.46749 R14 2.62065 -0.00051 -0.00024 -0.00029 -0.00053 2.62012 R15 2.20023 -0.00055 -0.00022 0.00006 -0.00017 2.20006 R16 2.04333 0.00012 0.00021 -0.00014 0.00007 2.04340 R17 2.04102 0.00030 0.00040 -0.00007 0.00033 2.04136 R18 2.95473 -0.00027 0.00010 -0.00072 -0.00062 2.95411 R19 2.05976 0.00035 0.00048 0.00005 0.00054 2.06030 R20 2.05879 0.00057 0.00054 0.00016 0.00070 2.05949 R21 2.98054 -0.00079 -0.00096 0.00011 -0.00085 2.97969 R22 2.89489 0.00009 0.00023 -0.00018 0.00004 2.89494 R23 2.91546 0.00016 0.00007 0.00030 0.00036 2.91583 R24 2.85651 -0.00066 -0.00057 -0.00028 -0.00085 2.85566 R25 2.06362 0.00057 0.00062 -0.00011 0.00051 2.06413 R26 2.06298 0.00032 0.00027 0.00018 0.00045 2.06343 R27 2.06431 0.00049 0.00055 0.00011 0.00066 2.06497 R28 2.06332 0.00024 0.00049 -0.00027 0.00022 2.06354 R29 2.59451 0.00023 0.00012 0.00009 0.00021 2.59472 R30 2.03991 0.00020 0.00026 -0.00003 0.00022 2.04013 R31 2.78515 -0.00004 -0.00007 0.00009 0.00002 2.78517 R32 2.70566 0.00041 0.00027 0.00025 0.00052 2.70618 R33 2.65882 -0.00035 -0.00025 -0.00012 -0.00037 2.65844 R34 2.65762 -0.00051 -0.00024 -0.00037 -0.00062 2.65701 R35 2.62218 0.00030 -0.00001 0.00044 0.00043 2.62261 R36 2.04857 0.00034 0.00044 -0.00004 0.00040 2.04897 R37 2.65779 -0.00036 -0.00012 -0.00035 -0.00048 2.65732 R38 2.04840 0.00022 0.00033 -0.00011 0.00023 2.04862 R39 2.65553 -0.00024 -0.00017 -0.00009 -0.00027 2.65526 R40 2.62439 0.00032 0.00001 0.00043 0.00045 2.62484 R41 2.04871 0.00016 0.00031 -0.00017 0.00014 2.04885 R42 2.04657 0.00025 0.00023 0.00009 0.00032 2.04689 R43 2.64466 0.00005 0.00011 -0.00013 -0.00002 2.64464 R44 2.64438 -0.00012 -0.00023 0.00033 0.00010 2.64448 R45 2.62492 0.00009 0.00031 -0.00036 -0.00005 2.62487 R46 2.04393 0.00004 0.00007 0.00002 0.00009 2.04401 R47 2.62464 -0.00006 0.00029 -0.00053 -0.00024 2.62440 R48 2.63470 0.00026 -0.00003 0.00041 0.00038 2.63508 R49 2.04754 0.00017 0.00027 -0.00009 0.00018 2.04772 R50 2.62307 -0.00002 -0.00001 0.00001 0.00000 2.62306 R51 2.04785 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-3.13269 D99 3.13763 0.00001 0.00016 0.00024 0.00040 3.13803 D100 0.00576 -0.00002 -0.00037 0.00002 -0.00035 0.00541 D101 -3.12901 0.00000 0.00017 0.00004 0.00021 -3.12880 D102 0.01364 -0.00008 -0.00117 0.00064 -0.00054 0.01310 D103 0.00049 0.00004 0.00010 -0.00050 -0.00040 0.00009 D104 -3.14005 -0.00004 -0.00124 0.00009 -0.00115 -3.14120 D105 -0.00923 -0.00010 -0.00131 0.00101 -0.00030 -0.00954 D106 3.12901 0.00003 -0.00037 0.00053 0.00017 3.12917 D107 -3.13845 -0.00014 -0.00125 0.00158 0.00032 -3.13813 D108 -0.00021 -0.00002 -0.00031 0.00110 0.00079 0.00058 D109 3.14097 -0.00001 0.00012 0.00004 0.00016 3.14113 D110 -0.00059 -0.00003 0.00022 -0.00044 -0.00022 -0.00081 D111 -0.00167 0.00006 0.00147 -0.00056 0.00091 -0.00077 D112 3.13995 0.00005 0.00156 -0.00104 0.00053 3.14048 D113 -3.14120 -0.00002 -0.00023 0.00034 0.00010 -3.14109 D114 0.00028 0.00000 -0.00015 -0.00008 -0.00023 0.00005 D115 0.00036 -0.00001 -0.00033 0.00082 0.00049 0.00085 D116 -3.14134 0.00001 -0.00025 0.00040 0.00015 -3.14120 D117 -0.00007 0.00002 0.00013 -0.00023 -0.00011 -0.00018 D118 -3.14113 0.00005 0.00048 -0.00066 -0.00019 -3.14132 D119 -3.14155 0.00001 0.00004 0.00019 0.00023 -3.14131 D120 0.00057 0.00003 0.00040 -0.00024 0.00016 0.00073 D121 3.13830 0.00011 0.00113 -0.00121 -0.00008 3.13822 D122 0.00001 -0.00001 0.00019 -0.00074 -0.00055 -0.00054 D123 -0.00381 0.00009 0.00078 -0.00079 -0.00001 -0.00382 D124 3.14108 -0.00003 -0.00015 -0.00032 -0.00047 3.14061 Item Value Threshold Converged? Maximum Force 0.001004 0.000002 NO RMS Force 0.000247 0.000001 NO Maximum Displacement 0.169152 0.000006 NO RMS Displacement 0.038646 0.000004 NO Predicted change in Energy=-4.337277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.982839 7.947099 6.681899 2 9 0 -2.002123 10.834603 2.807433 3 9 0 2.348044 9.381397 -0.121748 4 8 0 1.110532 8.414061 4.427819 5 7 0 1.139925 11.209222 5.092919 6 7 0 2.166081 10.918933 5.939532 7 7 0 2.711948 12.666708 4.594687 8 7 0 -0.485937 7.370214 6.499456 9 7 0 3.759120 4.231081 12.043947 10 6 0 3.076898 11.818772 5.598643 11 6 0 1.488173 12.248809 4.303577 12 6 0 -0.085371 10.425650 5.108548 13 6 0 -0.040604 9.187870 4.154797 14 6 0 -1.342460 8.323274 4.364319 15 6 0 -1.365466 7.090188 3.437073 16 6 0 -1.467510 7.875423 5.802152 17 6 0 -2.197812 7.245758 8.050724 18 6 0 -0.871410 7.013236 7.782573 19 6 0 2.974470 4.702931 11.324851 20 6 0 0.117629 6.426457 8.704379 21 6 0 -0.134678 6.341803 10.085765 22 6 0 0.794855 5.775886 10.947022 23 6 0 2.010902 5.284842 10.439598 24 6 0 2.278351 5.370659 9.062854 25 6 0 1.339015 5.935899 8.209925 26 6 0 0.066729 9.654527 2.699621 27 6 0 1.172738 9.299715 1.918973 28 6 0 1.265717 9.741826 0.605477 29 6 0 0.293379 10.536472 0.012360 30 6 0 -0.814673 10.898364 0.777654 31 6 0 -0.905138 10.456065 2.090253 32 1 0 4.035615 11.869198 6.096212 33 1 0 0.828893 12.665533 3.556174 34 1 0 0.951507 7.964401 5.280936 35 1 0 -2.202605 8.954473 4.130152 36 1 0 -2.753021 7.032173 8.951633 37 1 0 -1.057508 6.735472 10.496919 38 1 0 0.590267 5.718832 12.010097 39 1 0 3.215347 4.992745 8.669505 40 1 0 1.543913 5.993445 7.147872 41 1 0 1.952468 8.681000 2.342257 42 1 0 0.402152 10.860967 -1.015781 43 1 0 -1.606463 11.516498 0.370609 44 1 0 -0.918322 11.077526 4.844113 45 1 0 -0.219738 10.088321 6.136117 46 1 0 -0.482930 6.470232 3.607587 47 1 0 -2.257194 6.488685 3.629642 48 1 0 -1.380226 7.395766 2.388829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.930615 0.000000 3 F 8.761571 5.442046 0.000000 4 O 4.696234 4.263015 4.813079 0.000000 5 N 5.492129 3.903364 5.656257 2.873351 0.000000 6 N 5.991183 5.214507 6.255896 3.110280 1.361623 7 N 7.685164 5.364080 5.759379 4.547239 2.200854 8 N 2.569164 5.285059 7.477743 2.816028 4.399972 9 N 9.381597 12.732306 13.286121 9.083928 10.191733 10 C 7.272118 5.878426 6.260583 4.102375 2.092647 11 C 6.644627 4.052233 5.342745 3.855300 1.350955 12 C 4.124799 3.022633 5.862419 2.437225 1.454503 13 C 4.072161 2.893903 4.902237 1.413660 2.521822 14 C 2.864179 3.027511 5.904595 2.455493 3.875795 15 C 3.725464 3.849990 5.630719 2.977379 5.097573 16 C 1.753657 4.243924 7.205483 2.970728 4.291380 17 C 1.726797 6.356902 9.592448 5.043364 5.966418 18 C 2.557678 6.374431 8.857277 4.140625 5.374570 19 C 8.220168 11.615089 12.381643 8.050826 9.194256 20 C 4.001959 7.661532 9.571151 4.819273 6.079685 21 C 4.719672 8.754811 10.936012 6.152817 7.088362 22 C 6.097246 9.983316 11.744350 7.039860 7.994418 23 C 6.793038 10.254470 11.333024 6.836970 8.027692 24 C 6.323536 9.343844 10.022364 5.666537 7.151588 25 C 5.005818 8.021684 9.072285 4.527452 6.128890 26 C 5.298463 2.384188 3.638560 2.369588 3.049049 27 C 6.464043 3.636617 2.356386 2.661308 3.704218 28 C 7.628511 4.089199 1.352847 4.049363 4.722946 29 C 7.869003 3.629139 2.360896 4.966754 5.194355 30 C 6.947734 2.352468 3.621173 4.816832 4.747483 31 C 5.629827 1.364190 4.078119 3.700935 3.710193 32 H 8.061301 6.952750 6.906524 4.824688 3.134834 33 H 6.823714 3.453631 5.159503 4.349034 2.139900 34 H 4.176370 4.804186 5.757359 0.977390 3.255720 35 H 2.852188 2.307524 6.242541 3.370093 4.145276 36 H 2.457967 7.264538 10.670799 6.107500 6.891476 37 H 4.441769 8.764894 11.461011 6.659732 7.351623 38 H 6.791315 10.843460 12.793976 8.063862 8.848381 39 H 7.148167 9.783311 9.864006 5.841879 7.466185 40 H 4.952310 7.406118 8.060535 3.666864 5.620531 41 H 6.612742 4.526940 2.591979 2.264880 3.823385 42 H 8.899611 4.516437 2.602867 6.010153 6.162939 43 H 7.380203 2.561180 4.520973 5.785165 5.471497 44 H 4.176033 2.319849 6.181082 3.373958 2.077409 45 H 3.537999 3.848891 6.801037 2.736978 2.047770 46 H 4.228720 4.689982 5.513369 2.643932 5.224739 47 H 3.459740 4.430360 6.606733 3.960522 5.997088 48 H 4.615494 3.519600 4.913830 3.376134 5.310905 6 7 8 9 10 6 N 0.000000 7 N 2.271849 0.000000 8 N 4.465436 6.473597 0.000000 9 N 9.193966 11.302559 7.656111 0.000000 10 C 1.324954 1.363859 5.770175 9.978999 0.000000 11 C 2.214606 1.325523 5.702603 11.373411 2.094320 12 C 2.450081 3.620965 3.380942 10.062433 3.490118 13 C 3.324352 4.457843 2.999937 10.062124 4.327257 14 C 4.639893 5.946151 2.490134 10.087064 5.768257 15 C 5.778703 7.004494 3.198465 10.417013 6.838602 16 C 4.741815 6.471650 1.305740 8.919580 6.020221 17 C 6.082180 8.089292 2.313534 7.779405 7.399171 18 C 5.279926 7.413826 1.386510 6.880516 6.591802 19 C 8.264008 10.430042 6.509473 1.164224 9.134284 20 C 5.658876 7.909538 2.473187 5.406741 6.890568 21 C 6.590512 8.846447 3.747349 4.842653 7.774681 22 C 7.307951 9.566129 4.895217 3.518030 8.386259 23 C 7.212326 9.441736 5.109569 2.596269 8.201428 24 C 6.367974 8.566496 4.267378 3.518271 7.363192 25 C 5.537991 7.762646 2.883299 4.843866 6.666874 26 C 4.062391 4.434150 4.467916 11.417703 4.706315 27 C 4.446740 4.567850 5.239752 11.614453 4.848860 28 C 5.536098 5.153670 6.590283 12.939241 5.703139 29 C 6.227734 5.602241 7.260506 14.018859 6.371722 30 C 5.960730 5.489429 6.730150 13.867285 6.263658 31 C 4.946068 4.923662 5.398081 12.632567 5.479268 32 H 2.103024 2.154691 6.391235 9.684669 1.081322 33 H 3.243313 2.150444 6.199362 12.319436 3.153127 34 H 3.261626 5.067720 1.975878 8.219409 4.412981 35 H 5.120388 6.176512 3.327225 10.976372 6.183350 36 H 6.955374 8.977575 3.356653 7.734113 8.254818 37 H 6.975862 9.177402 4.087701 5.644925 8.180853 38 H 8.147146 10.380887 5.852558 3.500882 9.192352 39 H 6.608586 8.703290 4.905198 3.501811 7.486254 40 H 5.109561 7.239855 2.536971 5.655495 6.219694 41 H 4.241976 4.640702 4.994625 10.825366 4.659829 42 H 7.175736 6.330340 8.333838 15.026015 7.198768 43 H 6.752931 6.149348 7.483984 14.769347 7.025495 44 H 3.276986 3.970714 4.083048 10.981342 4.132861 45 H 2.533909 4.197483 2.755174 9.221770 3.761801 46 H 5.678571 7.041159 3.028677 9.704687 6.726333 47 H 6.672934 7.986967 3.485725 10.587414 7.793544 48 H 6.131598 7.028124 4.206859 11.386370 7.052080 11 12 13 14 15 11 C 0.000000 12 C 2.539277 0.000000 13 C 3.424711 1.563248 0.000000 14 C 4.840041 2.560104 1.576786 0.000000 15 C 5.958645 3.944334 2.582761 1.542989 0.000000 16 C 5.487102 2.982457 2.544082 1.511149 2.494113 17 C 7.256592 4.819806 4.858353 3.934749 4.690712 18 C 6.714333 4.406000 4.310455 3.690873 4.374171 19 C 10.413820 8.986354 8.978587 8.954986 9.314026 20 C 7.425983 5.381891 5.324390 4.956400 5.512225 21 C 8.423779 6.438395 6.579158 6.174132 6.802942 22 C 9.301332 7.515509 7.646825 7.374909 7.924248 23 C 9.296280 7.696906 7.677305 7.575363 7.980882 24 C 8.401431 6.839346 6.636088 6.626042 6.919797 25 C 7.425270 5.639617 5.377985 5.261041 5.605954 26 C 3.365037 2.533908 1.531936 2.555243 3.028342 27 C 3.805653 3.608871 2.546295 3.641343 3.691763 28 C 4.473298 4.750863 3.822436 4.789966 4.687456 29 C 4.772230 5.111444 4.369217 5.149152 5.133936 30 C 4.422548 4.417236 3.863944 4.446775 4.677401 31 C 3.720306 3.127786 2.572563 3.148241 3.654443 32 H 3.138010 4.476811 5.251112 6.670586 7.686457 33 H 1.080241 2.874512 3.634352 4.921695 5.992818 34 H 4.427120 2.676300 1.936323 2.496249 3.087465 35 H 4.950208 2.757589 2.174701 1.092288 2.157943 36 H 8.173460 5.779390 5.917252 4.969917 5.686743 37 H 8.673803 6.602803 6.875380 6.341222 7.075456 38 H 10.140872 8.381050 8.610340 8.305208 8.899564 39 H 8.642622 7.286399 6.970142 7.099342 7.263708 40 H 6.871878 5.143719 4.655485 4.637609 4.841214 41 H 4.097756 3.853434 2.741269 3.882429 3.839009 42 H 5.603670 6.159106 5.452538 6.199116 6.096816 43 H 5.057794 5.094284 4.711104 5.120166 5.390130 44 H 2.730440 1.090264 2.194617 2.827719 4.251889 45 H 3.308000 1.089836 2.183696 2.741380 4.193606 46 H 6.145047 4.249266 2.807249 2.178348 1.091921 47 H 6.903694 4.733251 3.531948 2.177660 1.092734 48 H 5.953654 4.272436 2.850415 2.182718 1.091976 16 17 18 19 20 16 C 0.000000 17 C 2.446610 0.000000 18 C 2.240708 1.373068 0.000000 19 C 7.765057 6.628603 5.716296 0.000000 20 C 3.610415 2.541611 1.473850 4.242518 0.000000 21 C 4.741074 3.035630 2.509640 3.726665 1.406788 22 C 5.999670 4.416460 3.784338 2.458599 2.431321 23 C 6.349517 5.221608 4.284256 1.432046 2.810472 24 C 5.562149 4.957463 3.775999 2.459080 2.431447 25 C 4.175609 3.774947 2.495849 3.727960 1.406029 26 C 3.891632 6.290042 5.804560 10.361846 6.817635 27 C 4.906994 7.292306 6.617275 10.622956 7.443830 28 C 6.161121 8.582430 7.970145 11.967259 8.826211 29 C 6.610870 9.036046 8.610815 13.007340 9.616356 30 C 5.899995 8.255431 8.010388 12.805637 9.148776 31 C 4.555674 6.892336 6.652572 11.551091 7.812199 32 H 6.805960 8.003245 7.106551 8.934208 7.195594 33 H 5.767411 7.663934 7.259610 11.329558 8.120097 34 H 2.476131 4.255160 3.238198 7.159503 3.844553 35 H 2.121389 4.276753 4.345187 9.830636 5.718207 36 H 3.504689 1.079589 2.215293 6.622816 2.944258 37 H 4.848549 2.746735 2.734860 4.590593 2.165557 38 H 6.886503 5.077551 4.656602 2.680679 3.413487 39 H 6.201669 5.895867 4.644417 2.681953 3.413591 40 H 3.797562 4.047708 2.697518 4.599899 2.155110 41 H 4.931133 7.202177 6.352382 9.877070 6.994726 42 H 7.674198 10.101043 9.687003 14.029591 10.687720 43 H 6.540519 8.807559 8.703843 13.689597 9.916286 44 H 3.387168 5.157703 5.015496 9.888845 6.132478 45 H 2.562301 3.957104 3.548471 8.131934 4.485425 46 H 2.785691 4.825322 4.228034 8.639047 5.132239 47 H 2.695633 4.485828 4.409351 9.474991 5.603268 48 H 3.447965 5.722587 5.431178 10.298894 6.562721 21 22 23 24 25 21 C 0.000000 22 C 1.387825 0.000000 23 C 2.417825 1.406191 0.000000 24 C 2.795027 2.432089 1.405104 0.000000 25 C 2.419774 2.795248 2.418005 1.389005 0.000000 26 C 8.097520 9.142956 9.098417 7.983328 6.768335 27 C 8.783796 9.698754 9.456361 8.227690 7.135753 28 C 10.168438 11.085934 10.822659 9.573910 8.504004 29 C 10.920255 11.936561 11.800711 10.608354 9.458261 30 C 10.385835 11.499843 11.525999 10.429135 9.192555 31 C 9.024908 10.160531 10.244822 9.198539 7.932118 32 H 7.991243 8.435717 8.143598 7.356626 6.851530 33 H 9.140765 10.104109 10.161361 9.254169 8.197902 34 H 5.186425 6.076073 5.908819 4.773983 3.583847 35 H 6.824345 8.096783 8.427866 7.566652 6.188651 36 H 2.935743 4.259960 5.287927 5.299783 4.300780 37 H 1.084269 2.134162 3.394519 3.879074 3.407783 38 H 2.148649 1.084085 2.161717 3.414248 3.879310 39 H 3.879228 3.414552 2.160841 1.084206 2.149738 40 H 3.401505 3.878396 3.399361 2.143459 1.083167 41 H 8.354037 9.155421 8.780901 7.498732 6.507029 42 H 11.998140 13.004650 12.841610 11.629381 10.499889 43 H 11.105308 12.271164 12.381575 11.332177 10.063489 44 H 7.107466 8.263646 8.570005 7.783625 6.546799 45 H 5.444571 6.539978 6.824157 6.087904 4.896223 46 H 6.488803 7.482122 7.368902 6.212380 4.978605 47 H 6.797659 7.960347 8.126584 7.165259 5.849554 48 H 7.867976 8.977620 8.987248 7.875840 6.588676 26 27 28 29 30 26 C 0.000000 27 C 1.399485 0.000000 28 C 2.414671 1.389021 0.000000 29 C 2.837353 2.436804 1.388773 0.000000 30 C 2.453152 2.794296 2.386472 1.394425 0.000000 31 C 1.399399 2.384125 2.725309 2.400114 1.388066 32 H 5.673945 5.678700 6.507397 7.265931 7.263255 33 H 3.221914 3.758642 4.176780 4.168729 3.680267 34 H 3.209758 3.624196 5.011774 5.899710 5.657479 35 H 2.772430 4.049869 5.007246 5.068419 4.116346 36 H 7.342710 8.367296 9.651466 10.073295 9.247624 37 H 8.401348 9.226619 10.596045 11.233809 10.576045 38 H 10.121697 10.723468 12.112228 12.932266 12.448661 39 H 8.202775 8.263893 9.559466 10.687234 10.648883 40 H 5.947481 6.197627 7.545243 8.550933 8.378593 41 H 2.152087 1.081645 2.147879 3.409366 3.875791 42 H 3.920742 3.412345 2.150976 1.083606 2.167596 43 H 3.419182 3.877566 3.384382 2.167532 1.083839 44 H 2.755739 4.011183 4.951783 5.010669 4.071723 45 H 3.475592 4.510564 5.737126 6.161536 5.451902 46 H 3.356526 3.687632 4.772186 5.482939 5.265636 47 H 4.035854 4.753179 5.669162 5.997894 5.446096 48 H 2.700421 3.219225 3.960474 4.279321 3.896655 31 32 33 34 35 31 C 0.000000 32 H 6.515803 0.000000 33 H 3.168207 4.167615 0.000000 34 H 4.453759 5.042206 5.009040 0.000000 35 H 2.845942 7.160753 4.826116 3.500423 0.000000 36 H 7.887727 8.811119 8.583463 5.297792 5.219662 37 H 9.194458 8.465297 9.321913 5.723014 6.838927 38 H 11.094184 9.201709 10.944515 7.103146 8.964543 39 H 9.492777 7.387846 9.524337 5.043621 8.102790 40 H 7.175816 6.468311 7.611065 2.778680 5.648957 41 H 3.373466 5.347549 4.314223 3.186106 4.531665 42 H 3.394172 8.049784 4.933694 6.952736 6.074546 43 H 2.138586 8.046115 4.171218 6.578139 4.588412 44 H 2.823142 5.170685 2.689482 3.657680 2.581951 45 H 4.119954 4.613149 3.794437 2.571806 3.039944 46 H 4.285723 7.467217 6.332873 2.662751 3.066237 47 H 4.465185 8.639058 6.905272 3.898752 2.516665 48 H 3.111315 7.942771 5.832096 3.758271 2.477515 36 37 38 39 40 36 H 0.000000 37 H 2.313159 0.000000 38 H 4.717695 2.457322 0.000000 39 H 6.313500 4.963247 4.310196 0.000000 40 H 4.774532 4.305126 4.962468 2.471934 0.000000 41 H 8.279137 8.907499 10.202802 7.431834 5.521214 42 H 11.133918 12.316354 14.005372 11.668542 9.572963 43 H 9.749756 11.211677 13.187731 11.605209 9.293023 44 H 6.050018 7.129307 9.074291 8.291284 6.100638 45 H 4.866693 5.564176 7.365609 6.647011 4.571884 46 H 5.833346 6.918337 8.504030 6.440748 4.107193 47 H 5.372598 6.975646 8.884409 7.588594 5.203039 48 H 6.714698 8.141330 9.963120 8.144980 5.758957 41 42 43 44 45 41 H 0.000000 42 H 4.293269 0.000000 43 H 4.959177 2.527120 0.000000 44 H 4.499339 6.010733 4.547359 0.000000 45 H 4.592647 7.220344 6.099489 1.770824 0.000000 46 H 3.524163 6.437194 6.099603 4.790169 4.421911 47 H 4.917811 6.911507 6.026911 4.932036 4.836426 48 H 3.572233 5.174540 4.593999 4.449396 4.758019 46 47 48 46 H 0.000000 47 H 1.774497 0.000000 48 H 1.774014 1.769601 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): 0.2279712 0.0713946 0.0646811 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 3103.2329882077 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.004345 0.002305 0.000392 Rot= 1.000000 0.000055 0.000041 -0.000175 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 6.00D-15 for 3697. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2861 2433. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 3697. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2960 922. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43950247 A.U. after 10 cycles NFock= 10 Conv=0.45D-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 -0.000171632 -0.000100388 -0.000167446 2 9 -0.000245426 -0.000024719 0.000138144 3 9 -0.000543175 0.000186636 0.000293028 4 8 -0.000665213 -0.000455243 0.000131733 5 7 -0.000876061 -0.000780395 -0.000130491 6 7 0.000050921 0.000343000 -0.000285351 7 7 -0.000543421 -0.000473910 0.000195632 8 7 0.000048238 -0.000260812 -0.000578121 9 7 -0.000329380 0.000069001 -0.000191635 10 6 0.000388243 0.000081273 0.000062389 11 6 0.000468248 0.000406618 0.000147274 12 6 0.000570526 0.000250537 0.000104986 13 6 0.000154602 0.000067507 0.000171853 14 6 0.000268764 0.000095454 0.000218167 15 6 0.000117282 0.000190027 0.000153385 16 6 0.000248981 -0.000152506 0.000257605 17 6 0.000029178 0.000247123 0.000112318 18 6 0.000099575 -0.000111154 -0.000306161 19 6 0.000526390 -0.000095749 0.000276015 20 6 0.000027921 -0.000004912 0.000040540 21 6 0.000249624 -0.000115350 -0.000188859 22 6 0.000033905 0.000028224 -0.000416614 23 6 0.000020232 -0.000095332 0.000106351 24 6 -0.000421770 0.000143485 0.000160767 25 6 -0.000109860 -0.000007040 0.000110405 26 6 -0.000047907 -0.000125043 -0.000065154 27 6 -0.000099991 -0.000045068 -0.000056801 28 6 0.000681224 -0.000227349 -0.000482994 29 6 -0.000049556 -0.000008736 0.000136148 30 6 0.000097753 -0.000086579 0.000067453 31 6 0.000187926 -0.000001537 -0.000035256 32 1 0.000134547 0.000028791 0.000053277 33 1 -0.000075315 0.000024245 -0.000235760 34 1 0.000055183 0.000502480 0.000434563 35 1 -0.000149021 0.000223852 -0.000168330 36 1 -0.000012924 -0.000024266 0.000142713 37 1 -0.000173147 0.000125035 0.000028058 38 1 0.000059454 -0.000047105 0.000156688 39 1 0.000133992 -0.000058164 0.000026963 40 1 -0.000027712 0.000079853 -0.000102311 41 1 0.000033097 0.000053897 0.000045852 42 1 0.000076077 0.000002997 -0.000099866 43 1 -0.000131744 0.000068832 0.000004472 44 1 -0.000127030 0.000112857 -0.000131309 45 1 0.000047815 0.000055978 0.000111137 46 1 0.000080054 -0.000074246 -0.000028477 47 1 -0.000193165 -0.000134259 0.000036788 48 1 0.000103698 0.000122161 -0.000253771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000876061 RMS 0.000240484 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 0.000950561 RMS 0.000189902 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= 1.93D-06 DEPred=-4.34D-05 R=-4.45D-02 Trust test=-4.45D-02 RLast= 9.81D-02 DXMaxT set to 2.12D-01 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00226 0.00242 0.00327 0.00556 0.00834 Eigenvalues --- 0.01007 0.01107 0.01205 0.01451 0.01538 Eigenvalues --- 0.01611 0.01642 0.01699 0.01738 0.01864 Eigenvalues --- 0.02019 0.02022 0.02085 0.02092 0.02116 Eigenvalues --- 0.02125 0.02129 0.02129 0.02159 0.02161 Eigenvalues --- 0.02167 0.02169 0.02188 0.02193 0.02205 Eigenvalues --- 0.02215 0.02222 0.02226 0.02289 0.02405 Eigenvalues --- 0.02457 0.02518 0.02897 0.04157 0.04417 Eigenvalues --- 0.05100 0.05204 0.05375 0.05521 0.05561 Eigenvalues --- 0.05863 0.06678 0.07713 0.09661 0.12606 Eigenvalues --- 0.15578 0.15998 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16056 0.16261 0.17249 Eigenvalues --- 0.17450 0.18545 0.20139 0.21662 0.22015 Eigenvalues --- 0.22367 0.22490 0.23017 0.23515 0.23672 Eigenvalues --- 0.23750 0.24190 0.24640 0.24953 0.24999 Eigenvalues --- 0.24999 0.25000 0.25000 0.25104 0.25124 Eigenvalues --- 0.25607 0.26064 0.26662 0.28228 0.28958 Eigenvalues --- 0.29317 0.30619 0.32102 0.34292 0.34422 Eigenvalues --- 0.34437 0.34510 0.34666 0.34850 0.35198 Eigenvalues --- 0.35340 0.35378 0.35388 0.35438 0.35466 Eigenvalues --- 0.35527 0.35683 0.35765 0.35839 0.35951 Eigenvalues --- 0.37349 0.39662 0.40677 0.41205 0.41863 Eigenvalues --- 0.42339 0.43046 0.43607 0.44758 0.44948 Eigenvalues --- 0.45966 0.46077 0.46226 0.46406 0.46614 Eigenvalues --- 0.47216 0.47504 0.47600 0.48934 0.50603 Eigenvalues --- 0.51842 0.52107 0.52644 0.54958 0.58178 Eigenvalues --- 0.61288 0.63584 1.25648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-2.27329270D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40314 0.43115 0.04737 0.04660 0.07174 Iteration 1 RMS(Cart)= 0.03448936 RMS(Int)= 0.00012994 Iteration 2 RMS(Cart)= 0.00033224 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31393 0.00001 0.00119 -0.00188 -0.00069 3.31325 R2 3.26317 0.00016 0.00008 0.00016 0.00024 3.26342 R3 2.57795 0.00026 0.00015 0.00002 0.00017 2.57812 R4 2.55651 -0.00064 -0.00093 0.00091 -0.00002 2.55649 R5 2.67143 -0.00041 -0.00078 0.00088 0.00009 2.67153 R6 1.84700 0.00014 -0.00056 0.00126 0.00070 1.84770 R7 2.57309 0.00014 0.00049 -0.00081 -0.00032 2.57278 R8 2.55293 0.00021 0.00029 -0.00012 0.00017 2.55311 R9 2.74861 -0.00058 -0.00074 0.00046 -0.00028 2.74833 R10 2.50380 0.00000 -0.00018 0.00027 0.00009 2.50389 R11 2.57732 -0.00018 0.00011 -0.00035 -0.00024 2.57708 R12 2.50487 -0.00029 -0.00030 0.00000 -0.00030 2.50458 R13 2.46749 -0.00034 -0.00041 0.00043 0.00002 2.46751 R14 2.62012 -0.00019 0.00017 -0.00052 -0.00035 2.61978 R15 2.20006 -0.00037 -0.00003 -0.00010 -0.00013 2.19994 R16 2.04340 0.00014 0.00005 0.00006 0.00011 2.04352 R17 2.04136 0.00022 0.00003 0.00024 0.00027 2.04163 R18 2.95411 -0.00003 0.00046 -0.00084 -0.00038 2.95373 R19 2.06030 0.00020 -0.00002 0.00037 0.00035 2.06065 R20 2.05949 0.00008 -0.00012 0.00047 0.00035 2.05984 R21 2.97969 -0.00048 0.00027 -0.00113 -0.00086 2.97884 R22 2.89494 -0.00001 0.00003 -0.00003 -0.00001 2.89493 R23 2.91583 -0.00003 -0.00014 0.00029 0.00015 2.91598 R24 2.85566 -0.00041 0.00031 -0.00104 -0.00073 2.85492 R25 2.06413 0.00028 0.00003 0.00036 0.00038 2.06451 R26 2.06343 0.00010 -0.00010 0.00037 0.00027 2.06370 R27 2.06497 0.00024 -0.00004 0.00048 0.00044 2.06540 R28 2.06354 0.00028 0.00015 0.00010 0.00025 2.06378 R29 2.59472 0.00017 -0.00008 0.00028 0.00020 2.59492 R30 2.04013 0.00013 0.00002 0.00016 0.00017 2.04030 R31 2.78517 -0.00001 -0.00002 0.00003 0.00001 2.78518 R32 2.70618 0.00020 -0.00012 0.00047 0.00035 2.70653 R33 2.65844 -0.00017 0.00006 -0.00031 -0.00025 2.65819 R34 2.65701 -0.00021 0.00020 -0.00060 -0.00040 2.65661 R35 2.62261 0.00006 -0.00022 0.00047 0.00025 2.62286 R36 2.04897 0.00020 0.00003 0.00026 0.00029 2.04926 R37 2.65732 -0.00013 0.00017 -0.00047 -0.00030 2.65702 R38 2.04862 0.00015 0.00006 0.00011 0.00017 2.04880 R39 2.65526 -0.00012 0.00004 -0.00022 -0.00018 2.65508 R40 2.62484 0.00005 -0.00021 0.00047 0.00025 2.62509 R41 2.04885 0.00013 0.00009 0.00003 0.00012 2.04897 R42 2.04689 0.00010 -0.00005 0.00025 0.00020 2.04709 R43 2.64464 0.00009 0.00004 -0.00002 0.00003 2.64467 R44 2.64448 -0.00010 -0.00013 0.00015 0.00002 2.64450 R45 2.62487 0.00011 0.00018 -0.00019 -0.00001 2.62486 R46 2.04401 0.00001 0.00001 0.00002 0.00004 2.04405 R47 2.62440 0.00002 0.00027 -0.00043 -0.00015 2.62425 R48 2.63508 0.00009 -0.00021 0.00046 0.00025 2.63533 R49 2.04772 0.00010 0.00005 0.00008 0.00013 2.04785 R50 2.62306 -0.00004 0.00000 -0.00003 -0.00003 2.62304 R51 2.04816 0.00013 -0.00001 0.00022 0.00021 2.04837 A1 1.55903 -0.00024 0.00012 -0.00062 -0.00050 1.55854 A2 1.86284 -0.00036 -0.00110 0.00191 0.00081 1.86365 A3 1.91036 -0.00030 -0.00071 0.00092 0.00022 1.91058 A4 2.10986 0.00019 -0.00087 0.00136 0.00049 2.11035 A5 2.26268 0.00011 0.00151 -0.00217 -0.00066 2.26202 A6 1.78576 0.00032 0.00108 -0.00167 -0.00059 1.78517 A7 1.78513 0.00040 0.00101 -0.00148 -0.00046 1.78467 A8 1.96582 -0.00015 0.00014 -0.00045 -0.00030 1.96552 A9 2.01272 -0.00038 -0.00122 0.00192 0.00070 2.01342 A10 2.12089 0.00022 0.00073 -0.00108 -0.00035 2.12055 A11 2.14954 0.00016 0.00048 -0.00083 -0.00035 2.14920 A12 1.93080 -0.00005 -0.00016 0.00030 0.00014 1.93094 A13 2.14574 0.00005 -0.00035 0.00076 0.00041 2.14616 A14 2.20656 0.00000 0.00052 -0.00106 -0.00054 2.20602 A15 1.97782 -0.00026 -0.00115 0.00172 0.00058 1.97840 A16 1.89535 0.00005 0.00102 -0.00180 -0.00078 1.89457 A17 1.85536 0.00005 0.00020 -0.00048 -0.00027 1.85509 A18 1.92551 0.00000 -0.00070 0.00095 0.00025 1.92576 A19 1.91102 0.00017 0.00116 -0.00156 -0.00040 1.91062 A20 1.89606 -0.00001 -0.00050 0.00112 0.00062 1.89668 A21 1.91655 -0.00026 0.00126 -0.00236 -0.00110 1.91545 A22 1.92464 -0.00029 -0.00082 0.00056 -0.00026 1.92439 A23 1.86831 0.00050 -0.00034 0.00160 0.00126 1.86957 A24 1.90652 0.00063 0.00102 -0.00108 -0.00006 1.90646 A25 1.91808 -0.00016 -0.00132 0.00234 0.00102 1.91910 A26 1.92954 -0.00044 0.00016 -0.00102 -0.00086 1.92868 A27 1.95051 0.00000 -0.00090 0.00090 0.00000 1.95051 A28 1.93613 -0.00007 0.00067 -0.00203 -0.00137 1.93476 A29 1.88054 -0.00005 0.00033 -0.00034 -0.00001 1.88054 A30 1.91103 -0.00020 0.00036 -0.00141 -0.00105 1.90998 A31 1.89783 -0.00004 -0.00049 0.00101 0.00052 1.89835 A32 1.88607 0.00038 0.00003 0.00201 0.00204 1.88811 A33 1.92606 0.00006 -0.00027 0.00045 0.00018 1.92625 A34 1.92428 0.00003 0.00014 0.00001 0.00015 1.92443 A35 1.93204 -0.00009 -0.00006 -0.00011 -0.00017 1.93188 A36 1.89602 -0.00002 0.00027 -0.00042 -0.00015 1.89586 A37 1.89622 -0.00003 -0.00005 -0.00020 -0.00024 1.89598 A38 1.88828 0.00005 -0.00003 0.00025 0.00023 1.88851 A39 1.97957 0.00036 -0.00037 0.00109 0.00072 1.98029 A40 2.13734 0.00059 -0.00125 0.00263 0.00139 2.13873 A41 2.16588 -0.00095 0.00152 -0.00361 -0.00208 2.16380 A42 1.93172 -0.00002 -0.00025 0.00055 0.00031 1.93202 A43 2.10372 0.00007 0.00049 -0.00069 -0.00020 2.10352 A44 2.24755 -0.00005 -0.00027 0.00016 -0.00011 2.24744 A45 1.98854 0.00006 0.00036 -0.00058 -0.00022 1.98832 A46 2.08833 -0.00005 -0.00019 0.00020 0.00001 2.08834 A47 2.20623 -0.00002 -0.00017 0.00038 0.00021 2.20644 A48 2.11502 0.00008 0.00011 0.00006 0.00017 2.11519 A49 2.09658 -0.00001 -0.00010 0.00013 0.00003 2.09661 A50 2.07159 -0.00008 -0.00001 -0.00019 -0.00021 2.07138 A51 2.11039 0.00004 -0.00001 0.00013 0.00012 2.11051 A52 2.09804 -0.00008 0.00008 -0.00040 -0.00032 2.09772 A53 2.07462 0.00004 -0.00007 0.00027 0.00020 2.07482 A54 2.09171 0.00012 0.00005 0.00020 0.00025 2.09195 A55 2.09857 0.00004 -0.00001 0.00023 0.00022 2.09880 A56 2.09287 -0.00016 -0.00004 -0.00043 -0.00047 2.09240 A57 2.09521 0.00013 -0.00002 0.00029 0.00027 2.09548 A58 2.09722 0.00011 0.00008 0.00018 0.00026 2.09748 A59 2.09075 -0.00024 -0.00007 -0.00046 -0.00053 2.09022 A60 2.09185 0.00017 0.00006 0.00033 0.00039 2.09224 A61 2.09288 -0.00017 -0.00003 -0.00045 -0.00048 2.09239 A62 2.09845 -0.00001 -0.00003 0.00012 0.00009 2.09854 A63 2.11005 -0.00001 -0.00002 0.00000 -0.00002 2.11003 A64 2.08357 -0.00007 -0.00003 -0.00023 -0.00026 2.08331 A65 2.08953 0.00008 0.00005 0.00024 0.00028 2.08981 A66 2.10366 0.00024 0.00022 -0.00016 0.00007 2.10373 A67 2.14058 -0.00029 -0.00018 -0.00002 -0.00020 2.14038 A68 2.03887 0.00005 -0.00004 0.00017 0.00013 2.03900 A69 2.09403 0.00001 0.00022 -0.00030 -0.00008 2.09395 A70 2.09029 -0.00003 -0.00016 0.00017 0.00001 2.09029 A71 2.09887 0.00002 -0.00006 0.00013 0.00007 2.09894 A72 2.06812 0.00013 0.00035 -0.00031 0.00004 2.06816 A73 2.07488 -0.00002 0.00012 -0.00026 -0.00013 2.07475 A74 2.14018 -0.00011 -0.00047 0.00056 0.00009 2.14027 A75 2.06061 0.00005 0.00031 -0.00038 -0.00007 2.06054 A76 2.10167 -0.00010 -0.00047 0.00046 -0.00001 2.10166 A77 2.12091 0.00005 0.00016 -0.00008 0.00008 2.12099 A78 2.08068 0.00002 -0.00007 0.00013 0.00007 2.08075 A79 2.12047 0.00006 0.00023 -0.00019 0.00004 2.12051 A80 2.08203 -0.00007 -0.00016 0.00005 -0.00011 2.08192 A81 2.08113 -0.00004 0.00003 0.00000 0.00003 2.08116 A82 2.05006 0.00006 -0.00009 0.00019 0.00011 2.05017 A83 2.15199 -0.00002 0.00005 -0.00019 -0.00014 2.15185 A84 3.14248 -0.00014 -0.00105 -0.00033 -0.00138 3.14110 A85 3.13992 0.00018 0.00273 -0.00251 0.00022 3.14014 D1 -0.00191 0.00018 0.00325 -0.00351 -0.00027 -0.00218 D2 3.11063 0.00005 0.00037 0.00042 0.00078 3.11142 D3 0.00919 -0.00018 -0.00281 0.00263 -0.00018 0.00901 D4 -3.11289 -0.00005 -0.00104 0.00114 0.00009 -3.11280 D5 1.26588 -0.00021 -0.01229 0.01154 -0.00075 1.26513 D6 -0.83588 -0.00064 -0.01384 0.01403 0.00019 -0.83570 D7 -2.93577 -0.00025 -0.01336 0.01397 0.00061 -2.93516 D8 0.00139 -0.00001 -0.00010 0.00024 0.00015 0.00153 D9 3.11998 0.00001 -0.00259 0.00468 0.00208 3.12205 D10 -0.00233 0.00000 -0.00030 0.00046 0.00017 -0.00216 D11 -3.13096 -0.00006 -0.00062 0.00006 -0.00056 -3.13152 D12 -3.11829 -0.00002 0.00254 -0.00454 -0.00200 -3.12029 D13 0.03627 -0.00007 0.00222 -0.00495 -0.00273 0.03354 D14 -1.55270 -0.00009 -0.00472 0.00716 0.00244 -1.55026 D15 2.58437 0.00005 -0.00379 0.00608 0.00229 2.58666 D16 0.54715 0.00001 -0.00382 0.00592 0.00210 0.54925 D17 1.56073 -0.00007 -0.00783 0.01265 0.00482 1.56555 D18 -0.58539 0.00007 -0.00690 0.01157 0.00467 -0.58071 D19 -2.62261 0.00003 -0.00693 0.01141 0.00448 -2.61813 D20 -0.00005 0.00001 0.00047 -0.00089 -0.00042 -0.00047 D21 3.13419 0.00000 -0.00033 0.00053 0.00021 3.13439 D22 -0.00129 -0.00001 -0.00064 0.00116 0.00052 -0.00077 D23 -3.13539 0.00000 0.00017 -0.00028 -0.00012 -3.13551 D24 0.00212 0.00001 0.00054 -0.00093 -0.00039 0.00173 D25 3.13019 0.00007 0.00087 -0.00049 0.00037 3.13056 D26 -0.00594 -0.00013 -0.00276 0.00340 0.00064 -0.00530 D27 -3.11794 -0.00003 0.00023 -0.00073 -0.00050 -3.11844 D28 0.01341 -0.00001 0.00054 -0.00134 -0.00079 0.01262 D29 -3.14126 0.00002 0.00079 -0.00121 -0.00042 3.14150 D30 0.92033 0.00025 0.00390 -0.00508 -0.00118 0.91914 D31 3.03303 0.00012 0.00432 -0.00654 -0.00222 3.03082 D32 -1.13044 -0.00012 0.00435 -0.00702 -0.00267 -1.13311 D33 3.04970 0.00013 0.00390 -0.00550 -0.00160 3.04810 D34 -1.12078 0.00001 0.00433 -0.00696 -0.00263 -1.12341 D35 0.99894 -0.00024 0.00435 -0.00743 -0.00309 0.99585 D36 -1.14761 0.00022 0.00358 -0.00451 -0.00093 -1.14854 D37 0.96510 0.00010 0.00401 -0.00597 -0.00196 0.96313 D38 3.08481 -0.00014 0.00403 -0.00645 -0.00242 3.08240 D39 -1.04447 -0.00034 -0.01274 -0.01122 -0.02396 -1.06842 D40 1.09361 -0.00065 -0.01244 -0.01385 -0.02629 1.06732 D41 -3.12836 -0.00026 -0.01182 -0.01278 -0.02459 3.13023 D42 3.13095 -0.00024 -0.01444 -0.00797 -0.02241 3.10854 D43 -1.01416 -0.00055 -0.01414 -0.01060 -0.02474 -1.03890 D44 1.04705 -0.00016 -0.01352 -0.00952 -0.02305 1.02401 D45 1.01819 -0.00017 -0.01357 -0.00952 -0.02310 0.99509 D46 -3.12692 -0.00048 -0.01327 -0.01216 -0.02543 3.13084 D47 -1.06571 -0.00009 -0.01265 -0.01108 -0.02373 -1.08944 D48 -0.00623 -0.00010 -0.00185 -0.00163 -0.00348 -0.00971 D49 -3.13435 -0.00012 -0.00200 -0.00158 -0.00358 -3.13793 D50 2.07432 -0.00020 -0.00126 -0.00223 -0.00349 2.07083 D51 -1.05380 -0.00023 -0.00141 -0.00217 -0.00358 -1.05739 D52 -2.10298 0.00020 -0.00074 -0.00271 -0.00345 -2.10643 D53 1.05208 0.00017 -0.00089 -0.00265 -0.00354 1.04854 D54 1.00859 -0.00006 0.00257 -0.00380 -0.00123 1.00736 D55 3.10315 -0.00003 0.00282 -0.00403 -0.00121 3.10195 D56 -1.09126 0.00000 0.00284 -0.00378 -0.00094 -1.09220 D57 -1.14377 0.00017 0.00208 -0.00082 0.00126 -1.14251 D58 0.95080 0.00020 0.00233 -0.00105 0.00128 0.95208 D59 3.03957 0.00023 0.00235 -0.00080 0.00155 3.04112 D60 3.08224 -0.00015 0.00212 -0.00302 -0.00090 3.08134 D61 -1.10637 -0.00012 0.00237 -0.00325 -0.00088 -1.10725 D62 0.98240 -0.00009 0.00239 -0.00300 -0.00061 0.98179 D63 2.37189 0.00002 0.00296 -0.00967 -0.00671 2.36518 D64 -0.80189 -0.00010 -0.00028 -0.00522 -0.00550 -0.80738 D65 -1.75047 -0.00017 0.00252 -0.01089 -0.00837 -1.75884 D66 1.35894 -0.00029 -0.00071 -0.00644 -0.00715 1.35179 D67 0.31404 -0.00011 0.00216 -0.00932 -0.00716 0.30688 D68 -2.85974 -0.00023 -0.00108 -0.00487 -0.00594 -2.86568 D69 -0.01457 0.00014 0.00193 -0.00136 0.00057 -0.01400 D70 3.14115 0.00011 0.00166 -0.00149 0.00017 3.14132 D71 3.10547 0.00001 -0.00001 0.00028 0.00027 3.10573 D72 -0.02200 -0.00002 -0.00027 0.00015 -0.00013 -0.02213 D73 2.87857 -0.00002 0.00122 -0.00206 -0.00084 2.87773 D74 -0.26498 -0.00002 0.00098 -0.00181 -0.00082 -0.26580 D75 -0.27788 0.00002 0.00150 -0.00192 -0.00042 -0.27830 D76 2.86176 0.00001 0.00127 -0.00167 -0.00040 2.86136 D77 3.13010 -0.00002 -0.00031 0.00015 -0.00016 3.12994 D78 -0.02930 -0.00003 -0.00033 -0.00006 -0.00039 -0.02969 D79 -0.00957 -0.00001 -0.00009 -0.00010 -0.00018 -0.00975 D80 3.11421 -0.00002 -0.00010 -0.00031 -0.00041 3.11381 D81 -3.13314 0.00002 0.00033 -0.00017 0.00017 -3.13297 D82 -0.00049 0.00003 0.00019 0.00045 0.00065 0.00015 D83 0.00655 0.00001 0.00011 0.00008 0.00018 0.00673 D84 3.13920 0.00003 -0.00003 0.00070 0.00066 3.13986 D85 0.00606 0.00000 -0.00001 0.00006 0.00004 0.00610 D86 3.13856 0.00000 0.00004 -0.00011 -0.00007 3.13849 D87 -3.11796 0.00001 0.00000 0.00027 0.00027 -3.11769 D88 0.01454 0.00001 0.00005 0.00010 0.00016 0.01469 D89 3.13900 0.00000 0.00026 -0.00030 -0.00004 3.13896 D90 0.00059 0.00000 0.00009 0.00001 0.00010 0.00069 D91 0.00648 0.00001 0.00021 -0.00014 0.00007 0.00654 D92 -3.13194 0.00001 0.00004 0.00017 0.00021 -3.13173 D93 3.14122 0.00000 -0.00024 0.00028 0.00004 3.14126 D94 0.00310 -0.00001 -0.00016 -0.00007 -0.00023 0.00287 D95 -0.00356 0.00000 -0.00007 -0.00003 -0.00010 -0.00366 D96 3.14151 -0.00001 0.00002 -0.00039 -0.00037 3.14114 D97 -0.00008 0.00000 -0.00003 -0.00001 -0.00004 -0.00012 D98 -3.13269 -0.00002 0.00011 -0.00063 -0.00052 -3.13322 D99 3.13803 0.00000 -0.00011 0.00034 0.00023 3.13825 D100 0.00541 -0.00001 0.00003 -0.00028 -0.00025 0.00516 D101 -3.12880 -0.00001 0.00005 -0.00018 -0.00013 -3.12893 D102 0.01310 -0.00004 -0.00023 -0.00048 -0.00072 0.01238 D103 0.00009 0.00001 0.00019 -0.00024 -0.00004 0.00004 D104 -3.14120 -0.00002 -0.00009 -0.00054 -0.00063 3.14135 D105 -0.00954 -0.00005 -0.00044 0.00004 -0.00039 -0.00993 D106 3.12917 0.00002 -0.00036 0.00075 0.00039 3.12956 D107 -3.13813 -0.00007 -0.00059 0.00010 -0.00048 -3.13861 D108 0.00058 -0.00001 -0.00051 0.00081 0.00030 0.00088 D109 3.14113 0.00000 0.00002 0.00000 0.00002 3.14115 D110 -0.00081 0.00000 0.00026 -0.00044 -0.00019 -0.00100 D111 -0.00077 0.00003 0.00031 0.00030 0.00061 -0.00016 D112 3.14048 0.00003 0.00054 -0.00014 0.00040 3.14088 D113 -3.14109 -0.00001 -0.00016 0.00012 -0.00004 -3.14114 D114 0.00005 0.00000 0.00001 -0.00010 -0.00009 -0.00004 D115 0.00085 -0.00001 -0.00040 0.00057 0.00017 0.00102 D116 -3.14120 0.00000 -0.00022 0.00035 0.00012 -3.14107 D117 -0.00018 0.00001 0.00008 -0.00001 0.00008 -0.00010 D118 -3.14132 0.00003 0.00027 -0.00012 0.00015 -3.14117 D119 -3.14131 0.00000 -0.00009 0.00022 0.00012 -3.14119 D120 0.00073 0.00001 0.00009 0.00010 0.00019 0.00092 D121 3.13822 0.00006 0.00045 0.00000 0.00045 3.13867 D122 -0.00054 0.00000 0.00038 -0.00070 -0.00032 -0.00086 D123 -0.00382 0.00005 0.00027 0.00011 0.00038 -0.00343 D124 3.14061 -0.00002 0.00020 -0.00058 -0.00039 3.14023 Item Value Threshold Converged? Maximum Force 0.000951 0.000002 NO RMS Force 0.000190 0.000001 NO Maximum Displacement 0.132286 0.000006 NO RMS Displacement 0.034518 0.000004 NO Predicted change in Energy=-4.237598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.981258 7.971627 6.706049 2 9 0 -2.003539 10.820089 2.771711 3 9 0 2.385798 9.336298 -0.083065 4 8 0 1.098350 8.438181 4.468976 5 7 0 1.119582 11.242085 5.090026 6 7 0 2.136158 10.963905 5.951857 7 7 0 2.694986 12.695764 4.591114 8 7 0 -0.490001 7.376430 6.502561 9 7 0 3.772231 4.180521 12.002211 10 6 0 3.049133 11.861201 5.609861 11 6 0 1.475304 12.272330 4.291661 12 6 0 -0.105863 10.458961 5.102381 13 6 0 -0.050060 9.206237 4.169276 14 6 0 -1.353127 8.344288 4.378759 15 6 0 -1.380403 7.113458 3.448506 16 6 0 -1.473349 7.891570 5.815070 17 6 0 -2.190919 7.258805 8.066020 18 6 0 -0.868368 7.016865 7.786870 19 6 0 2.986866 4.661422 11.290035 20 6 0 0.123148 6.418621 8.698598 21 6 0 -0.118642 6.330700 10.081525 22 6 0 0.813110 5.753787 10.933248 23 6 0 2.020944 5.254680 10.414634 24 6 0 2.277796 5.343882 9.036185 25 6 0 1.336390 5.920144 8.192747 26 6 0 0.071836 9.648089 2.707522 27 6 0 1.188101 9.284726 1.945605 28 6 0 1.293881 9.704391 0.625732 29 6 0 0.324844 10.483996 0.007953 30 6 0 -0.793396 10.854137 0.754495 31 6 0 -0.896618 10.434583 2.073588 32 1 0 4.002151 11.919345 6.117564 33 1 0 0.824395 12.678612 3.531080 34 1 0 0.930319 8.002610 5.328079 35 1 0 -2.212420 8.978292 4.148123 36 1 0 -2.740950 7.045844 8.970355 37 1 0 -1.034966 6.730697 10.501431 38 1 0 0.616779 5.694300 11.997839 39 1 0 3.208741 4.960026 8.634148 40 1 0 1.533390 5.980713 7.129260 41 1 0 1.965944 8.677421 2.388485 42 1 0 0.443782 10.790964 -1.024508 43 1 0 -1.583477 11.461344 0.327854 44 1 0 -0.934857 11.107401 4.817113 45 1 0 -0.252984 10.137675 6.133534 46 1 0 -0.498304 6.491558 3.615070 47 1 0 -2.272678 6.512593 3.641841 48 1 0 -1.397145 7.421842 2.400978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.954662 0.000000 3 F 8.761260 5.442211 0.000000 4 O 4.676042 4.263322 4.815103 0.000000 5 N 5.488562 3.912359 5.656518 2.871939 0.000000 6 N 5.975824 5.222174 6.255534 3.107292 1.361456 7 N 7.681807 5.376292 5.764508 4.548755 2.200907 8 N 2.569441 5.298002 7.448609 2.790277 4.419197 9 N 9.382507 12.753255 13.212045 9.056872 10.231351 10 C 7.259203 5.887996 6.262950 4.101736 2.092056 11 C 6.647273 4.064677 5.346729 3.856712 1.351047 12 C 4.126315 3.027145 5.861535 2.436162 1.454356 13 C 4.068341 2.893750 4.902318 1.413710 2.522007 14 C 2.864605 3.022454 5.905211 2.454933 3.875231 15 C 3.729715 3.819092 5.621146 2.990062 5.098047 16 C 1.753294 4.256684 7.195016 2.953708 4.298248 17 C 1.726926 6.383382 9.574440 5.014872 5.973481 18 C 2.558134 6.395698 8.826395 4.110540 5.392347 19 C 8.221247 11.635943 12.311098 8.022297 9.232117 20 C 4.002426 7.682689 9.526281 4.787415 6.105774 21 C 4.720281 8.782985 10.891497 6.117454 7.111256 22 C 6.097972 10.010576 11.690461 7.005294 8.022381 23 C 6.793926 10.275432 11.269179 6.807106 8.063059 24 C 6.323940 9.357473 9.955489 5.641380 7.190440 25 C 5.006090 8.034439 9.014457 4.501516 6.164166 26 C 5.302841 2.384299 3.638545 2.370724 3.052035 27 C 6.462941 3.636806 2.356403 2.663099 3.704502 28 C 7.632138 4.089375 1.352837 4.051178 4.724913 29 C 7.880787 3.629419 2.360726 4.968340 5.199402 30 C 6.965385 2.352608 3.621135 4.817979 4.754663 31 C 5.645491 1.364282 4.078190 3.701811 3.716991 32 H 8.043556 6.962141 6.908873 4.823734 3.134281 33 H 6.835139 3.468134 5.164405 4.351546 2.140341 34 H 4.147311 4.804241 5.760002 0.977760 3.253720 35 H 2.854377 2.308757 6.258972 3.369847 4.136929 36 H 2.458029 7.294648 10.653362 6.077930 6.897035 37 H 4.442171 8.798286 11.424637 6.622466 7.367361 38 H 6.792285 10.874798 12.741343 8.027738 8.874042 39 H 7.148664 9.791648 9.788708 5.822368 7.509305 40 H 4.952261 7.410644 8.000261 3.647672 5.657892 41 H 6.604112 4.527105 2.592095 2.266803 3.819967 42 H 8.912972 4.516802 2.602652 6.011856 6.168285 43 H 7.403599 2.561268 4.521042 5.786243 5.480227 44 H 4.193913 2.325575 6.178616 3.373406 2.076859 45 H 3.530300 3.851231 6.800844 2.735898 2.047576 46 H 4.231999 4.659738 5.485143 2.658533 5.230732 47 H 3.467021 4.402735 6.599215 3.969367 5.997730 48 H 4.620099 3.471777 4.913885 3.396625 5.306520 6 7 8 9 10 6 N 0.000000 7 N 2.272278 0.000000 8 N 4.479951 6.487918 0.000000 9 N 9.235682 11.339938 7.656801 0.000000 10 C 1.325000 1.363730 5.782349 10.018876 0.000000 11 C 2.214713 1.325365 5.720169 11.410777 2.093708 12 C 2.450150 3.620695 3.407355 10.102776 3.489672 13 C 3.323634 4.459823 2.997659 10.060944 4.327715 14 C 4.638118 5.947071 2.488428 10.085796 5.767511 15 C 5.784368 7.005461 3.192056 10.407575 6.843487 16 C 4.741993 6.477142 1.305751 8.920130 6.021041 17 C 6.076269 8.093674 2.313301 7.780012 7.394113 18 C 5.289005 7.426994 1.386325 6.881068 6.599529 19 C 8.303080 10.464769 6.509975 1.164156 9.170882 20 C 5.679472 7.930215 2.473040 5.407288 6.908210 21 C 6.603398 8.864262 3.747057 4.842644 7.785693 22 C 7.328714 9.589326 4.895106 3.517704 8.404687 23 C 7.247406 9.472985 5.109890 2.596387 8.233416 24 C 6.412316 8.601330 4.267458 3.519099 7.403385 25 C 5.576804 7.792725 2.883262 4.844752 6.700817 26 C 4.064296 4.440400 4.458522 11.400810 4.710173 27 C 4.446180 4.572155 5.217612 11.570046 4.850612 28 C 5.537455 5.160975 6.568010 12.887188 5.707388 29 C 6.232268 5.613809 7.245749 13.981435 6.379641 30 C 5.967152 5.502730 6.725084 13.852553 6.273259 31 C 4.951655 4.934622 5.397541 12.628896 5.487205 32 H 2.102916 2.154428 6.400448 9.724780 1.081382 33 H 3.243625 2.150134 6.218559 12.355863 3.152610 34 H 3.257671 5.067826 1.946489 8.199321 4.411066 35 H 5.109427 6.172396 3.328073 10.978222 6.175094 36 H 6.946129 8.980464 3.356495 7.734582 8.246554 37 H 6.976726 9.188385 4.087165 5.644899 8.181039 38 H 8.162791 10.401876 5.852572 3.499774 9.206155 39 H 6.662709 8.743667 4.905443 3.502713 7.536446 40 H 5.155755 7.272097 2.536708 5.656745 6.259887 41 H 4.237287 4.640059 4.964863 10.766082 4.656932 42 H 7.180788 6.342821 8.317918 14.982388 7.207503 43 H 6.761105 6.164772 7.483931 14.764302 7.037084 44 H 3.277098 3.968593 4.118103 11.034672 4.131445 45 H 2.534494 4.196832 2.795860 9.280701 3.761482 46 H 5.692350 7.045703 3.020045 9.691362 6.737697 47 H 6.677438 7.988141 3.479636 10.577111 7.797588 48 H 6.135079 7.025417 4.200948 11.375953 7.055085 11 12 13 14 15 11 C 0.000000 12 C 2.538830 0.000000 13 C 3.426753 1.563047 0.000000 14 C 4.841189 2.559519 1.576332 0.000000 15 C 5.956503 3.943621 2.582450 1.543068 0.000000 16 C 5.496033 2.994903 2.542192 1.510760 2.492934 17 C 7.267902 4.834420 4.853903 3.933963 4.690362 18 C 6.732696 4.431244 4.306967 3.689481 4.369544 19 C 10.449305 9.025713 8.976829 8.953479 9.304574 20 C 7.450861 5.413832 5.321237 4.954654 5.505173 21 C 8.447848 6.467965 6.574808 6.172522 6.797182 22 C 9.329554 7.548655 7.643022 7.373236 7.917169 23 C 9.329304 7.734848 7.675177 7.573758 7.971897 24 C 8.435513 6.879003 6.635020 6.624021 6.909122 25 C 7.455738 5.677263 5.376706 5.258943 5.595783 26 C 3.371328 2.534647 1.531932 2.554104 3.013704 27 C 3.809494 3.608103 2.546354 3.641772 3.683794 28 C 4.479538 4.750688 3.822439 4.789754 4.672556 29 C 4.782453 5.112664 4.369192 5.147610 5.109384 30 C 4.435066 4.419612 3.863787 4.443864 4.647038 31 C 3.731377 3.130411 2.572432 3.145083 3.626889 32 H 3.137432 4.476505 5.251400 6.669594 7.693654 33 H 1.080385 2.874233 3.637218 4.924076 5.986559 34 H 4.427378 2.675495 1.937185 2.496413 3.108508 35 H 4.946776 2.746011 2.174444 1.092491 2.158546 36 H 8.184321 5.792605 5.912575 4.969382 5.687396 37 H 8.693238 6.626683 6.869827 6.339717 7.071745 38 H 10.168221 8.412583 8.606089 8.303816 8.893472 39 H 8.679389 7.327910 6.970307 7.097338 7.251786 40 H 6.902157 5.181707 4.655407 4.635054 4.829207 41 H 4.097093 3.851168 2.741374 3.884379 3.842872 42 H 5.614279 6.160446 5.452581 6.197612 6.071208 43 H 5.072041 5.097472 4.710987 5.116535 5.355728 44 H 2.728009 1.090451 2.194762 2.828762 4.245371 45 H 3.306996 1.090021 2.183360 2.739669 4.198373 46 H 6.145748 4.255160 2.806697 2.178658 1.092063 47 H 6.902477 4.733084 3.531846 2.178010 1.092964 48 H 5.945829 4.264866 2.850541 2.182765 1.092107 16 17 18 19 20 16 C 0.000000 17 C 2.445828 0.000000 18 C 2.240337 1.373172 0.000000 19 C 7.765476 6.629489 5.716914 0.000000 20 C 3.610141 2.541843 1.473854 4.243133 0.000000 21 C 4.740694 3.036111 2.509651 3.727086 1.406655 22 C 5.999480 4.417043 3.784499 2.458815 2.431402 23 C 6.349744 5.222287 4.284688 1.432232 2.810901 24 C 5.562138 4.957576 3.775977 2.459344 2.431365 25 C 4.175464 3.774914 2.495694 3.728491 1.405817 26 C 3.889706 6.288262 5.797163 10.345230 6.806254 27 C 4.898670 7.278847 6.594896 10.579644 7.412935 28 C 6.154113 8.572199 7.948586 11.917428 8.794206 29 C 6.608842 9.036779 8.599786 12.972051 9.596628 30 C 5.903267 8.266673 8.011528 12.792095 9.144541 31 C 4.560507 6.904348 6.657567 11.547889 7.814003 32 H 6.804086 7.991948 7.109350 8.970101 7.208771 33 H 5.780312 7.683235 7.282347 11.364550 8.147544 34 H 2.455018 4.218020 3.201971 7.137075 3.810636 35 H 2.122711 4.278670 4.346741 9.832337 5.719582 36 H 3.503981 1.079680 2.215409 6.623765 2.944540 37 H 4.847864 2.747062 2.734682 4.591180 2.165370 38 H 6.886455 5.078390 4.656941 2.680510 3.413694 39 H 6.201864 5.896056 4.644490 2.681814 3.413582 40 H 3.797229 4.047408 2.697129 4.600562 2.154848 41 H 4.918108 7.178188 6.319283 9.818764 6.950943 42 H 7.672138 10.102252 9.675017 13.988800 10.665786 43 H 6.547133 8.826638 8.712158 13.685627 9.920231 44 H 3.409906 5.190836 5.055330 9.941292 6.178184 45 H 2.575985 3.972151 3.584924 8.189962 4.533475 46 H 2.784016 4.823336 4.220996 8.625595 5.121892 47 H 2.695074 4.487413 4.405410 9.464909 5.596392 48 H 3.447097 5.722706 5.426919 10.288577 6.555743 21 22 23 24 25 21 C 0.000000 22 C 1.387957 0.000000 23 C 2.417976 1.406033 0.000000 24 C 2.794541 2.431496 1.405009 0.000000 25 C 2.419329 2.794967 2.418312 1.389140 0.000000 26 C 8.088094 9.131136 9.082986 7.965201 6.751620 27 C 8.753687 9.663638 9.415909 8.184987 7.097126 28 C 10.138492 11.049131 10.777343 9.524591 8.460617 29 C 10.905200 11.915342 11.769516 10.570893 9.425648 30 C 10.387986 11.497889 11.514890 10.410644 9.176485 31 C 9.031841 10.164970 10.242881 9.190751 7.925314 32 H 7.995429 8.448367 8.173601 7.397869 6.884990 33 H 9.170258 10.136342 10.194597 9.285301 8.226188 34 H 5.146925 6.040601 5.883333 4.757581 3.564811 35 H 6.826339 8.098716 8.429461 7.567306 6.189128 36 H 2.936431 4.260717 5.288652 5.299888 4.300764 37 H 1.084421 2.134528 3.394812 3.878736 3.407396 38 H 2.148979 1.084176 2.161361 3.413673 3.879120 39 H 3.878805 3.413937 2.160512 1.084269 2.149968 40 H 3.401113 3.878225 3.399782 2.143842 1.083275 41 H 8.308758 9.104375 8.725666 7.443228 6.456654 42 H 11.981412 12.980658 12.805930 11.586710 10.463242 43 H 11.117704 12.279830 12.379727 11.321121 10.054206 44 H 7.155215 8.314066 8.621098 7.831976 6.592503 45 H 5.486141 6.587283 6.880567 6.149039 4.955203 46 H 6.479587 7.471268 7.355987 6.197772 4.964650 47 H 6.792825 7.953772 8.117158 7.153435 5.838417 48 H 7.862313 8.970356 8.977672 7.864419 6.578139 26 27 28 29 30 26 C 0.000000 27 C 1.399500 0.000000 28 C 2.414625 1.389018 0.000000 29 C 2.837328 2.436792 1.388693 0.000000 30 C 2.453058 2.794302 2.386466 1.394557 0.000000 31 C 1.399410 2.384241 2.725390 2.400262 1.388051 32 H 5.677532 5.680259 6.511602 7.273937 7.272857 33 H 3.229343 3.763572 4.184191 4.180707 3.695318 34 H 3.211217 3.626487 5.014011 5.901494 5.658628 35 H 2.782406 4.063070 5.022808 5.083883 4.129060 36 H 7.342106 8.354469 9.642637 10.076936 9.262635 37 H 8.395308 9.201481 10.573354 11.227174 10.586023 38 H 10.111350 10.689480 12.077421 12.914480 12.450916 39 H 8.181871 8.217216 9.503179 10.641539 10.622927 40 H 5.927693 6.156785 7.497933 8.511942 8.354748 41 H 2.152121 1.081666 2.147936 3.409377 3.875818 42 H 3.920785 3.412379 2.150954 1.083675 2.167822 43 H 3.419177 3.877683 3.384495 2.167772 1.083952 44 H 2.755611 4.009321 4.950089 5.010339 4.072961 45 H 3.476026 4.510321 5.737282 6.162513 5.453386 46 H 3.333525 3.665087 4.740291 5.443200 5.225138 47 H 4.025051 4.747519 5.657281 5.976982 5.419783 48 H 2.684782 3.218882 3.950082 4.250718 3.854357 31 32 33 34 35 31 C 0.000000 32 H 6.523511 0.000000 33 H 3.181482 4.167076 0.000000 34 H 4.454650 5.039867 5.010531 0.000000 35 H 2.855839 7.151880 4.826526 3.495863 0.000000 36 H 7.902564 8.795388 8.603805 5.259257 5.221841 37 H 9.206870 8.456531 9.349904 5.678352 6.841243 38 H 11.101866 9.208126 10.977693 7.064864 8.966996 39 H 9.479752 7.442770 9.555260 5.037719 8.103078 40 H 7.162522 6.510427 7.636191 2.774168 5.648340 41 H 3.373579 5.344365 4.314879 3.188903 4.543740 42 H 3.394389 8.058810 4.945852 6.954639 6.090755 43 H 2.138597 8.057900 4.188107 6.579078 4.599519 44 H 2.825080 5.169573 2.686550 3.657827 2.571540 45 H 4.121357 4.613109 3.793398 2.570499 3.020831 46 H 4.252325 7.481807 6.327418 2.694186 3.066950 47 H 4.442405 8.644978 6.901008 3.914427 2.517860 48 H 3.071534 7.949399 5.817731 3.784482 2.477847 36 37 38 39 40 36 H 0.000000 37 H 2.313848 0.000000 38 H 4.718758 2.457971 0.000000 39 H 6.313675 4.962971 4.309506 0.000000 40 H 4.774319 4.304703 4.962386 2.472508 0.000000 41 H 8.254568 8.866515 10.151795 7.373729 5.471223 42 H 11.138479 12.309335 13.985258 11.616130 9.529412 43 H 9.773904 11.233056 13.201836 11.585638 9.274227 44 H 6.083390 7.174750 9.125353 8.338428 6.141758 45 H 4.878212 5.594419 7.408789 6.711532 4.632810 46 H 5.832304 6.911379 8.494107 6.424867 4.091243 47 H 5.375564 6.973770 8.879261 7.574929 5.189522 48 H 6.715944 8.137948 9.956909 8.131860 5.746437 41 42 43 44 45 41 H 0.000000 42 H 4.293316 0.000000 43 H 4.959316 2.527463 0.000000 44 H 4.496407 6.010433 4.549662 0.000000 45 H 4.591445 7.221484 6.101494 1.771520 0.000000 46 H 3.514971 6.395162 6.056580 4.789727 4.438131 47 H 4.921717 6.889008 5.995635 4.927807 4.840342 48 H 3.589847 5.145284 4.544242 4.431113 4.755716 46 47 48 46 H 0.000000 47 H 1.774701 0.000000 48 H 1.774081 1.770038 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): 0.2264428 0.0713889 0.0648743 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 3103.1679784839 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.004933 0.001685 -0.003589 Rot= 1.000000 -0.000171 -0.000071 0.000175 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= 41092203. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3688. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 3661 728. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3688. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3675 3494. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43953301 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.000023643 -0.000220368 -0.000117155 2 9 -0.000140837 -0.000006847 0.000159217 3 9 -0.000512491 0.000183163 0.000280836 4 8 -0.000418546 0.000193187 -0.000798988 5 7 -0.001018922 -0.000721595 -0.000306701 6 7 0.000094232 0.000572626 -0.000350338 7 7 -0.000551872 -0.000527128 0.000294859 8 7 -0.000259976 -0.000261398 0.000161684 9 7 -0.000203986 0.000015093 -0.000146418 10 6 0.000828688 -0.000027415 0.000296804 11 6 0.000241724 0.000380644 -0.000052695 12 6 0.000343346 0.000255621 0.000053425 13 6 0.000671633 -0.000177431 0.000263068 14 6 0.000171782 -0.000059233 0.000097099 15 6 -0.000009440 0.000070538 0.000058035 16 6 0.000134526 0.000234822 -0.000040121 17 6 0.000055789 0.000140730 0.000252599 18 6 -0.000116366 -0.000004621 -0.000051157 19 6 0.000268755 0.000015399 0.000183411 20 6 -0.000043480 0.000020358 0.000065920 21 6 0.000155930 -0.000102206 0.000000562 22 6 -0.000122534 0.000082596 -0.000246900 23 6 0.000089775 -0.000111443 0.000022560 24 6 -0.000290295 0.000130905 0.000012834 25 6 0.000091052 -0.000057396 0.000022382 26 6 0.000148875 0.000131024 0.000043701 27 6 -0.000103627 0.000017095 0.000034988 28 6 0.000699131 -0.000267136 -0.000484405 29 6 -0.000165713 0.000060023 0.000137467 30 6 0.000080868 -0.000039488 0.000003085 31 6 0.000209938 0.000020180 -0.000046592 32 1 0.000106180 0.000026959 0.000048468 33 1 -0.000089794 -0.000069853 -0.000137884 34 1 -0.000020193 0.000007066 0.000201890 35 1 -0.000121135 0.000034314 -0.000119420 36 1 0.000018228 -0.000027503 0.000087382 37 1 -0.000072860 0.000056058 0.000029275 38 1 0.000014217 -0.000019261 0.000088531 39 1 0.000085698 -0.000040945 -0.000008488 40 1 -0.000009188 0.000028980 -0.000057335 41 1 0.000006099 0.000033942 0.000054633 42 1 0.000062955 -0.000012139 -0.000051549 43 1 -0.000070364 0.000029105 0.000019788 44 1 -0.000109590 0.000026324 -0.000033312 45 1 -0.000110466 0.000031732 0.000144412 46 1 0.000068158 0.000020883 0.000036806 47 1 -0.000073934 -0.000068388 0.000014839 48 1 0.000011672 0.000002429 -0.000121104 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018922 RMS 0.000233651 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 0.000661125 RMS 0.000141796 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.05D-05 DEPred=-4.24D-05 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 7.62D-02 DXNew= 3.5676D-01 2.2870D-01 Trust test= 7.21D-01 RLast= 7.62D-02 DXMaxT set to 2.29D-01 ITU= 1 -1 1 -1 1 0 Eigenvalues --- 0.00227 0.00258 0.00429 0.00720 0.00867 Eigenvalues --- 0.01017 0.01108 0.01210 0.01473 0.01542 Eigenvalues --- 0.01634 0.01658 0.01700 0.01738 0.01886 Eigenvalues --- 0.02017 0.02022 0.02085 0.02092 0.02117 Eigenvalues --- 0.02122 0.02129 0.02129 0.02155 0.02160 Eigenvalues --- 0.02162 0.02168 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02223 0.02227 0.02300 0.02403 Eigenvalues --- 0.02453 0.02518 0.02898 0.04276 0.04409 Eigenvalues --- 0.05060 0.05353 0.05396 0.05513 0.05565 Eigenvalues --- 0.05869 0.06942 0.07864 0.09663 0.12709 Eigenvalues --- 0.15888 0.15926 0.15998 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16025 0.16140 0.17222 Eigenvalues --- 0.18286 0.19012 0.20304 0.21996 0.22110 Eigenvalues --- 0.22402 0.22745 0.22938 0.23543 0.23708 Eigenvalues --- 0.23797 0.23914 0.24594 0.24971 0.24995 Eigenvalues --- 0.24999 0.25000 0.25000 0.25107 0.25378 Eigenvalues --- 0.26002 0.26623 0.28212 0.28746 0.29033 Eigenvalues --- 0.29666 0.32030 0.32868 0.34158 0.34396 Eigenvalues --- 0.34439 0.34517 0.34694 0.34855 0.35255 Eigenvalues --- 0.35289 0.35380 0.35388 0.35416 0.35458 Eigenvalues --- 0.35520 0.35695 0.35805 0.35824 0.35946 Eigenvalues --- 0.37808 0.38743 0.40517 0.41150 0.41861 Eigenvalues --- 0.42341 0.43092 0.44309 0.44760 0.44837 Eigenvalues --- 0.46010 0.46075 0.46172 0.46357 0.46457 Eigenvalues --- 0.47154 0.47518 0.47703 0.48853 0.50770 Eigenvalues --- 0.51746 0.51881 0.52672 0.54767 0.58360 Eigenvalues --- 0.61776 0.63578 1.25449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-9.88110852D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.55363 0.16914 0.12864 0.05781 0.09078 Iteration 1 RMS(Cart)= 0.01114603 RMS(Int)= 0.00001562 Iteration 2 RMS(Cart)= 0.00003898 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31325 0.00012 0.00100 -0.00031 0.00068 3.31393 R2 3.26342 0.00010 -0.00012 0.00048 0.00036 3.26378 R3 2.57812 0.00019 -0.00002 0.00041 0.00039 2.57851 R4 2.55649 -0.00061 -0.00045 -0.00076 -0.00121 2.55528 R5 2.67153 -0.00059 -0.00042 -0.00066 -0.00108 2.67044 R6 1.84770 0.00018 -0.00076 0.00099 0.00024 1.84794 R7 2.57278 0.00034 0.00052 -0.00011 0.00040 2.57318 R8 2.55311 0.00006 -0.00001 0.00046 0.00044 2.55355 R9 2.74833 -0.00053 -0.00023 -0.00111 -0.00134 2.74700 R10 2.50389 -0.00002 -0.00013 0.00002 -0.00011 2.50378 R11 2.57708 -0.00008 0.00018 -0.00032 -0.00014 2.57694 R12 2.50458 -0.00004 0.00012 -0.00067 -0.00055 2.50403 R13 2.46751 -0.00001 -0.00027 -0.00004 -0.00031 2.46720 R14 2.61978 0.00003 0.00025 -0.00033 -0.00008 2.61969 R15 2.19994 -0.00023 0.00005 -0.00024 -0.00019 2.19975 R16 2.04352 0.00012 0.00000 0.00024 0.00023 2.04375 R17 2.04163 0.00013 -0.00012 0.00047 0.00035 2.04198 R18 2.95373 -0.00006 0.00034 -0.00036 -0.00003 2.95370 R19 2.06065 0.00011 -0.00021 0.00060 0.00039 2.06104 R20 2.05984 0.00014 -0.00021 0.00059 0.00038 2.06022 R21 2.97884 0.00024 0.00016 -0.00008 0.00009 2.97892 R22 2.89493 -0.00008 0.00010 -0.00016 -0.00006 2.89487 R23 2.91598 -0.00001 -0.00018 0.00019 0.00002 2.91599 R24 2.85492 0.00030 0.00034 -0.00016 0.00018 2.85510 R25 2.06451 0.00014 -0.00015 0.00058 0.00042 2.06493 R26 2.06370 0.00005 -0.00019 0.00038 0.00019 2.06389 R27 2.06540 0.00010 -0.00028 0.00067 0.00040 2.06580 R28 2.06378 0.00012 -0.00006 0.00046 0.00039 2.06418 R29 2.59492 -0.00010 -0.00010 0.00007 -0.00003 2.59489 R30 2.04030 0.00007 -0.00008 0.00028 0.00020 2.04050 R31 2.78518 -0.00005 -0.00005 -0.00002 -0.00007 2.78511 R32 2.70653 0.00005 -0.00026 0.00046 0.00020 2.70673 R33 2.65819 -0.00006 0.00017 -0.00035 -0.00018 2.65801 R34 2.65661 -0.00001 0.00032 -0.00045 -0.00014 2.65647 R35 2.62286 -0.00010 -0.00026 0.00018 -0.00008 2.62278 R36 2.04926 0.00009 -0.00015 0.00047 0.00033 2.04959 R37 2.65702 0.00003 0.00027 -0.00032 -0.00005 2.65697 R38 2.04880 0.00009 -0.00006 0.00033 0.00026 2.04906 R39 2.65508 -0.00003 0.00013 -0.00025 -0.00012 2.65496 R40 2.62509 -0.00009 -0.00026 0.00021 -0.00006 2.62504 R41 2.04897 0.00009 -0.00002 0.00027 0.00025 2.04923 R42 2.04709 0.00006 -0.00013 0.00031 0.00018 2.04727 R43 2.64467 0.00000 0.00004 0.00000 0.00004 2.64471 R44 2.64450 -0.00015 -0.00014 -0.00008 -0.00022 2.64428 R45 2.62486 0.00014 0.00011 0.00015 0.00026 2.62512 R46 2.04405 0.00001 -0.00005 0.00010 0.00005 2.04411 R47 2.62425 0.00010 0.00022 -0.00002 0.00021 2.62446 R48 2.63533 0.00001 -0.00025 0.00026 0.00001 2.63534 R49 2.04785 0.00005 -0.00005 0.00024 0.00019 2.04804 R50 2.62304 -0.00006 0.00001 -0.00007 -0.00007 2.62297 R51 2.04837 0.00006 -0.00012 0.00034 0.00021 2.04858 A1 1.55854 0.00020 0.00025 -0.00013 0.00012 1.55865 A2 1.86365 -0.00006 -0.00099 0.00105 0.00006 1.86372 A3 1.91058 -0.00036 -0.00063 -0.00024 -0.00087 1.90971 A4 2.11035 0.00026 -0.00055 0.00045 -0.00009 2.11027 A5 2.26202 0.00010 0.00111 -0.00018 0.00094 2.26296 A6 1.78517 0.00056 0.00121 0.00005 0.00126 1.78643 A7 1.78467 0.00058 0.00105 0.00022 0.00128 1.78595 A8 1.96552 0.00017 0.00004 0.00020 0.00024 1.96575 A9 2.01342 -0.00066 -0.00140 -0.00006 -0.00146 2.01196 A10 2.12055 0.00035 0.00077 0.00011 0.00088 2.12143 A11 2.14920 0.00031 0.00063 -0.00006 0.00057 2.14977 A12 1.93094 -0.00012 -0.00024 0.00003 -0.00021 1.93073 A13 2.14616 -0.00002 -0.00042 0.00034 -0.00007 2.14609 A14 2.20602 0.00014 0.00065 -0.00035 0.00030 2.20632 A15 1.97840 -0.00038 -0.00102 -0.00001 -0.00103 1.97737 A16 1.89457 0.00011 0.00094 -0.00073 0.00022 1.89479 A17 1.85509 0.00016 0.00044 0.00013 0.00058 1.85566 A18 1.92576 0.00002 -0.00056 -0.00020 -0.00076 1.92501 A19 1.91062 0.00019 0.00084 0.00037 0.00121 1.91183 A20 1.89668 -0.00009 -0.00061 0.00047 -0.00015 1.89653 A21 1.91545 0.00029 0.00122 0.00039 0.00161 1.91706 A22 1.92439 0.00000 -0.00080 0.00057 -0.00023 1.92415 A23 1.86957 -0.00014 -0.00018 -0.00006 -0.00024 1.86932 A24 1.90646 -0.00009 0.00027 -0.00009 0.00017 1.90664 A25 1.91910 -0.00021 -0.00113 -0.00016 -0.00129 1.91781 A26 1.92868 0.00016 0.00062 -0.00063 -0.00002 1.92867 A27 1.95051 -0.00019 -0.00052 0.00000 -0.00051 1.95000 A28 1.93476 0.00036 0.00017 0.00054 0.00071 1.93548 A29 1.88054 -0.00007 0.00043 -0.00055 -0.00012 1.88042 A30 1.90998 -0.00005 0.00075 -0.00071 0.00004 1.91002 A31 1.89835 0.00008 -0.00024 0.00011 -0.00013 1.89822 A32 1.88811 -0.00014 -0.00062 0.00062 0.00000 1.88811 A33 1.92625 -0.00011 -0.00023 -0.00025 -0.00048 1.92577 A34 1.92443 0.00003 -0.00005 0.00038 0.00033 1.92476 A35 1.93188 0.00006 0.00009 0.00000 0.00009 1.93197 A36 1.89586 0.00003 0.00020 -0.00007 0.00012 1.89599 A37 1.89598 0.00001 0.00012 -0.00035 -0.00023 1.89575 A38 1.88851 -0.00002 -0.00012 0.00029 0.00016 1.88867 A39 1.98029 -0.00027 -0.00040 0.00009 -0.00031 1.97998 A40 2.13873 -0.00016 -0.00117 0.00062 -0.00055 2.13818 A41 2.16380 0.00043 0.00154 -0.00073 0.00082 2.16462 A42 1.93202 -0.00019 -0.00031 0.00001 -0.00031 1.93171 A43 2.10352 0.00016 0.00034 0.00021 0.00056 2.10408 A44 2.24744 0.00003 -0.00005 -0.00027 -0.00032 2.24713 A45 1.98832 0.00010 0.00042 -0.00014 0.00028 1.98860 A46 2.08834 -0.00012 -0.00020 -0.00017 -0.00036 2.08798 A47 2.20644 0.00001 -0.00022 0.00031 0.00009 2.20653 A48 2.11519 0.00007 -0.00003 0.00038 0.00035 2.11554 A49 2.09661 -0.00008 -0.00012 -0.00010 -0.00021 2.09640 A50 2.07138 0.00001 0.00014 -0.00028 -0.00014 2.07124 A51 2.11051 -0.00001 -0.00009 0.00015 0.00006 2.11057 A52 2.09772 -0.00001 0.00023 -0.00040 -0.00017 2.09754 A53 2.07482 0.00001 -0.00014 0.00025 0.00011 2.07493 A54 2.09195 0.00005 -0.00012 0.00042 0.00030 2.09226 A55 2.09880 0.00001 -0.00014 0.00033 0.00019 2.09899 A56 2.09240 -0.00006 0.00026 -0.00076 -0.00050 2.09190 A57 2.09548 0.00004 -0.00016 0.00038 0.00022 2.09570 A58 2.09748 0.00006 -0.00011 0.00048 0.00037 2.09785 A59 2.09022 -0.00009 0.00028 -0.00086 -0.00059 2.08963 A60 2.09224 0.00008 -0.00020 0.00066 0.00046 2.09271 A61 2.09239 -0.00007 0.00027 -0.00078 -0.00051 2.09188 A62 2.09854 -0.00001 -0.00007 0.00012 0.00005 2.09859 A63 2.11003 -0.00004 -0.00001 -0.00009 -0.00010 2.10992 A64 2.08331 -0.00001 0.00012 -0.00038 -0.00026 2.08306 A65 2.08981 0.00005 -0.00011 0.00047 0.00036 2.09018 A66 2.10373 0.00022 0.00038 0.00013 0.00051 2.10423 A67 2.14038 -0.00029 -0.00027 -0.00038 -0.00066 2.13973 A68 2.03900 0.00007 -0.00011 0.00025 0.00014 2.03914 A69 2.09395 -0.00001 0.00014 0.00000 0.00014 2.09409 A70 2.09029 -0.00004 -0.00005 -0.00018 -0.00024 2.09006 A71 2.09894 0.00005 -0.00008 0.00018 0.00010 2.09904 A72 2.06816 0.00012 0.00015 0.00035 0.00050 2.06866 A73 2.07475 0.00001 0.00013 -0.00012 0.00001 2.07475 A74 2.14027 -0.00013 -0.00028 -0.00023 -0.00050 2.13977 A75 2.06054 0.00006 0.00018 0.00015 0.00033 2.06087 A76 2.10166 -0.00010 -0.00022 -0.00040 -0.00062 2.10104 A77 2.12099 0.00003 0.00004 0.00025 0.00029 2.12127 A78 2.08075 -0.00002 -0.00008 0.00003 -0.00006 2.08069 A79 2.12051 0.00006 0.00010 0.00026 0.00037 2.12088 A80 2.08192 -0.00004 -0.00002 -0.00029 -0.00031 2.08161 A81 2.08116 -0.00012 -0.00015 0.00005 -0.00009 2.08107 A82 2.05017 0.00010 0.00000 0.00015 0.00015 2.05031 A83 2.15185 0.00002 0.00015 -0.00020 -0.00005 2.15180 A84 3.14110 -0.00003 0.00014 -0.00133 -0.00119 3.13991 A85 3.14014 0.00016 0.00081 0.00389 0.00471 3.14485 D1 -0.00218 0.00015 0.00136 0.00309 0.00444 0.00226 D2 3.11142 0.00011 0.00076 0.00226 0.00302 3.11444 D3 0.00901 -0.00014 -0.00112 -0.00316 -0.00428 0.00474 D4 -3.11280 -0.00004 -0.00049 -0.00082 -0.00131 -3.11410 D5 1.26513 0.00003 -0.00568 -0.00387 -0.00955 1.25558 D6 -0.83570 -0.00005 -0.00628 -0.00436 -0.01065 -0.84634 D7 -2.93516 -0.00015 -0.00646 -0.00388 -0.01034 -2.94551 D8 0.00153 -0.00003 -0.00001 -0.00045 -0.00046 0.00107 D9 3.12205 -0.00003 -0.00234 0.00127 -0.00107 3.12099 D10 -0.00216 0.00001 -0.00019 0.00025 0.00006 -0.00211 D11 -3.13152 -0.00004 -0.00014 -0.00141 -0.00154 -3.13306 D12 -3.12029 0.00000 0.00244 -0.00168 0.00075 -3.11954 D13 0.03354 -0.00005 0.00249 -0.00333 -0.00085 0.03269 D14 -1.55026 -0.00011 -0.00368 -0.00001 -0.00369 -1.55395 D15 2.58666 0.00004 -0.00296 0.00078 -0.00218 2.58449 D16 0.54925 0.00000 -0.00295 0.00053 -0.00241 0.54683 D17 1.56555 -0.00011 -0.00656 0.00210 -0.00446 1.56109 D18 -0.58071 0.00004 -0.00584 0.00289 -0.00295 -0.58366 D19 -2.61813 0.00000 -0.00583 0.00264 -0.00318 -2.62132 D20 -0.00047 0.00005 0.00022 0.00053 0.00074 0.00027 D21 3.13439 -0.00001 -0.00029 0.00010 -0.00019 3.13421 D22 -0.00077 -0.00004 -0.00033 -0.00039 -0.00072 -0.00148 D23 -3.13551 0.00001 0.00019 0.00005 0.00023 -3.13528 D24 0.00173 0.00002 0.00030 0.00007 0.00037 0.00210 D25 3.13056 0.00007 0.00024 0.00180 0.00203 3.13260 D26 -0.00530 -0.00012 -0.00120 -0.00213 -0.00334 -0.00864 D27 -3.11844 -0.00007 -0.00054 -0.00132 -0.00186 -3.12030 D28 0.01262 0.00002 0.00032 -0.00038 -0.00006 0.01256 D29 3.14150 0.00003 0.00041 0.00019 0.00060 -3.14109 D30 0.91914 0.00000 0.00386 -0.00017 0.00369 0.92283 D31 3.03082 0.00013 0.00380 0.00072 0.00452 3.03533 D32 -1.13311 0.00013 0.00402 -0.00022 0.00380 -1.12931 D33 3.04810 -0.00010 0.00395 -0.00126 0.00269 3.05079 D34 -1.12341 0.00002 0.00389 -0.00037 0.00351 -1.11990 D35 0.99585 0.00003 0.00411 -0.00132 0.00279 0.99864 D36 -1.14854 -0.00008 0.00337 -0.00058 0.00280 -1.14574 D37 0.96313 0.00005 0.00331 0.00031 0.00362 0.96675 D38 3.08240 0.00005 0.00354 -0.00064 0.00290 3.08529 D39 -1.06842 0.00019 0.00569 0.00377 0.00946 -1.05896 D40 1.06732 0.00025 0.00642 0.00325 0.00966 1.07699 D41 3.13023 0.00024 0.00602 0.00398 0.01000 3.14023 D42 3.10854 -0.00011 0.00451 0.00300 0.00751 3.11605 D43 -1.03890 -0.00005 0.00524 0.00247 0.00771 -1.03119 D44 1.02401 -0.00006 0.00484 0.00320 0.00805 1.03205 D45 0.99509 0.00011 0.00535 0.00366 0.00901 1.00410 D46 3.13084 0.00017 0.00608 0.00313 0.00921 3.14004 D47 -1.08944 0.00016 0.00568 0.00386 0.00954 -1.07990 D48 -0.00971 -0.00004 -0.00033 0.00035 0.00001 -0.00969 D49 -3.13793 -0.00003 -0.00054 0.00134 0.00081 -3.13712 D50 2.07083 0.00010 0.00040 0.00068 0.00108 2.07192 D51 -1.05739 0.00011 0.00020 0.00168 0.00188 -1.05551 D52 -2.10643 -0.00005 0.00039 0.00006 0.00045 -2.10598 D53 1.04854 -0.00003 0.00019 0.00106 0.00125 1.04979 D54 1.00736 0.00014 0.00149 -0.00129 0.00020 1.00756 D55 3.10195 0.00013 0.00156 -0.00130 0.00026 3.10221 D56 -1.09220 0.00016 0.00143 -0.00069 0.00074 -1.09146 D57 -1.14251 -0.00016 0.00110 -0.00149 -0.00039 -1.14290 D58 0.95208 -0.00017 0.00116 -0.00149 -0.00033 0.95175 D59 3.04112 -0.00013 0.00104 -0.00089 0.00015 3.04127 D60 3.08134 0.00000 0.00156 -0.00190 -0.00034 3.08100 D61 -1.10725 -0.00001 0.00162 -0.00190 -0.00028 -1.10753 D62 0.98179 0.00002 0.00150 -0.00130 0.00020 0.98199 D63 2.36518 0.00003 0.00546 -0.00745 -0.00199 2.36319 D64 -0.80738 -0.00003 0.00476 -0.00835 -0.00359 -0.81097 D65 -1.75884 0.00000 0.00545 -0.00757 -0.00212 -1.76096 D66 1.35179 -0.00006 0.00475 -0.00847 -0.00372 1.34806 D67 0.30688 -0.00001 0.00522 -0.00747 -0.00226 0.30462 D68 -2.86568 -0.00007 0.00452 -0.00837 -0.00385 -2.86954 D69 -0.01400 0.00010 0.00071 0.00271 0.00342 -0.01058 D70 3.14132 0.00009 0.00062 0.00209 0.00271 -3.13915 D71 3.10573 -0.00001 0.00002 0.00013 0.00016 3.10589 D72 -0.02213 -0.00001 -0.00007 -0.00048 -0.00055 -0.02268 D73 2.87773 0.00000 0.00106 -0.00042 0.00065 2.87838 D74 -0.26580 0.00000 0.00098 -0.00059 0.00038 -0.26541 D75 -0.27830 0.00001 0.00116 0.00023 0.00139 -0.27691 D76 2.86136 0.00001 0.00108 0.00005 0.00113 2.86249 D77 3.12994 -0.00001 -0.00007 -0.00046 -0.00053 3.12940 D78 -0.02969 -0.00001 0.00006 -0.00085 -0.00079 -0.03048 D79 -0.00975 -0.00001 0.00001 -0.00029 -0.00027 -0.01002 D80 3.11381 -0.00001 0.00014 -0.00067 -0.00053 3.11328 D81 -3.13297 0.00001 0.00008 0.00045 0.00053 -3.13244 D82 0.00015 0.00001 -0.00022 0.00105 0.00083 0.00099 D83 0.00673 0.00000 -0.00001 0.00028 0.00027 0.00701 D84 3.13986 0.00001 -0.00031 0.00088 0.00058 3.14044 D85 0.00610 0.00000 -0.00001 0.00006 0.00005 0.00615 D86 3.13849 0.00000 0.00008 -0.00009 -0.00001 3.13848 D87 -3.11769 0.00001 -0.00015 0.00045 0.00030 -3.11739 D88 0.01469 0.00001 -0.00005 0.00030 0.00025 0.01494 D89 3.13896 0.00000 0.00018 0.00013 0.00031 3.13927 D90 0.00069 0.00000 0.00001 0.00017 0.00018 0.00087 D91 0.00654 0.00001 0.00008 0.00028 0.00036 0.00690 D92 -3.13173 0.00000 -0.00008 0.00032 0.00024 -3.13149 D93 3.14126 -0.00001 -0.00018 -0.00013 -0.00031 3.14095 D94 0.00287 -0.00001 0.00003 -0.00045 -0.00042 0.00245 D95 -0.00366 0.00000 -0.00001 -0.00017 -0.00018 -0.00384 D96 3.14114 0.00000 0.00019 -0.00049 -0.00030 3.14084 D97 -0.00012 0.00000 0.00001 -0.00006 -0.00005 -0.00017 D98 -3.13322 0.00000 0.00030 -0.00065 -0.00035 -3.13357 D99 3.13825 0.00000 -0.00020 0.00026 0.00006 3.13832 D100 0.00516 0.00000 0.00010 -0.00034 -0.00024 0.00492 D101 -3.12893 0.00000 0.00000 0.00011 0.00012 -3.12881 D102 0.01238 -0.00001 0.00015 -0.00070 -0.00055 0.01183 D103 0.00004 -0.00002 0.00019 -0.00083 -0.00064 -0.00060 D104 3.14135 -0.00003 0.00034 -0.00164 -0.00131 3.14005 D105 -0.00993 -0.00002 -0.00011 -0.00077 -0.00088 -0.01080 D106 3.12956 0.00000 -0.00029 -0.00007 -0.00036 3.12920 D107 -3.13861 -0.00001 -0.00031 0.00020 -0.00011 -3.13872 D108 0.00088 0.00001 -0.00049 0.00089 0.00041 0.00129 D109 3.14115 0.00001 -0.00005 0.00036 0.00031 3.14147 D110 -0.00100 0.00002 0.00021 0.00033 0.00054 -0.00045 D111 -0.00016 0.00002 -0.00019 0.00117 0.00098 0.00083 D112 3.14088 0.00003 0.00007 0.00115 0.00121 -3.14109 D113 -3.14114 0.00000 -0.00007 0.00014 0.00007 -3.14106 D114 -0.00004 0.00000 0.00009 -0.00012 -0.00002 -0.00006 D115 0.00102 -0.00001 -0.00033 0.00017 -0.00016 0.00086 D116 -3.14107 -0.00001 -0.00017 -0.00009 -0.00026 -3.14133 D117 -0.00010 0.00000 0.00004 -0.00014 -0.00009 -0.00019 D118 -3.14117 0.00001 0.00015 -0.00003 0.00011 -3.14106 D119 -3.14119 0.00000 -0.00012 0.00013 0.00001 -3.14118 D120 0.00092 0.00001 -0.00002 0.00023 0.00021 0.00113 D121 3.13867 0.00002 0.00020 0.00027 0.00047 3.13913 D122 -0.00086 0.00000 0.00037 -0.00041 -0.00004 -0.00090 D123 -0.00343 0.00001 0.00009 0.00017 0.00027 -0.00317 D124 3.14023 -0.00001 0.00027 -0.00051 -0.00024 3.13998 Item Value Threshold Converged? Maximum Force 0.000661 0.000002 NO RMS Force 0.000142 0.000001 NO Maximum Displacement 0.044915 0.000006 NO RMS Displacement 0.011148 0.000004 NO Predicted change in Energy=-1.366853D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.979438 7.968068 6.699623 2 9 0 -2.003651 10.820946 2.785496 3 9 0 2.374783 9.355439 -0.095245 4 8 0 1.104648 8.431911 4.457195 5 7 0 1.122917 11.235942 5.086134 6 7 0 2.144458 10.960416 5.943272 7 7 0 2.693188 12.692653 4.580832 8 7 0 -0.488228 7.370785 6.502514 9 7 0 3.759286 4.178607 12.015961 10 6 0 3.054732 11.858961 5.597594 11 6 0 1.473308 12.267217 4.286348 12 6 0 -0.099524 10.449552 5.104018 13 6 0 -0.044813 9.200565 4.165878 14 6 0 -1.346428 8.336273 4.375076 15 6 0 -1.368813 7.103550 3.447187 16 6 0 -1.469178 7.886160 5.812090 17 6 0 -2.191077 7.262566 8.064792 18 6 0 -0.868925 7.016402 7.787527 19 6 0 2.978508 4.663051 11.301309 20 6 0 0.120581 6.419352 8.702153 21 6 0 -0.122535 6.335601 10.085009 22 6 0 0.807281 5.759162 10.939098 23 6 0 2.014713 5.256221 10.423333 24 6 0 2.272737 5.341628 9.044927 25 6 0 1.333401 5.917420 8.198914 26 6 0 0.071895 9.650161 2.706098 27 6 0 1.185496 9.291734 1.937928 28 6 0 1.286208 9.718795 0.619888 29 6 0 0.314340 10.501845 0.010726 30 6 0 -0.801046 10.867488 0.763737 31 6 0 -0.899057 10.440201 2.080706 32 1 0 4.010013 11.919292 6.101036 33 1 0 0.818760 12.671485 3.527556 34 1 0 0.943899 7.999121 5.319236 35 1 0 -2.206755 8.967993 4.140991 36 1 0 -2.742139 7.053841 8.969616 37 1 0 -1.038517 6.738848 10.502994 38 1 0 0.610039 5.702835 12.003834 39 1 0 3.203606 4.955026 8.644988 40 1 0 1.531554 5.975320 7.135397 41 1 0 1.965551 8.682923 2.374880 42 1 0 0.429541 10.814733 -1.020486 43 1 0 -1.593198 11.476971 0.343951 44 1 0 -0.932396 11.096072 4.824980 45 1 0 -0.240047 10.125094 6.135310 46 1 0 -0.485353 6.484356 3.617220 47 1 0 -2.260168 6.500630 3.639552 48 1 0 -1.383517 7.409796 2.398782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.940796 0.000000 3 F 8.761432 5.442156 0.000000 4 O 4.682242 4.261877 4.815688 0.000000 5 N 5.487409 3.903920 5.652446 2.873759 0.000000 6 N 5.981682 5.215153 6.252415 3.111747 1.361670 7 N 7.680472 5.365334 5.753614 4.548919 2.200701 8 N 2.569382 5.293047 7.460972 2.801174 4.420561 9 N 9.382637 12.748867 13.243781 9.070426 10.236157 10 C 7.263933 5.879848 6.256067 4.104633 2.093240 11 C 6.643306 4.053825 5.337552 3.856769 1.351281 12 C 4.122817 3.023108 5.861025 2.437065 1.453647 13 C 4.068284 2.892773 4.902611 1.413137 2.520560 14 C 2.864579 3.021971 5.905072 2.454315 3.874448 15 C 3.730931 3.828824 5.624440 2.983734 5.096227 16 C 1.753656 4.249577 7.199404 2.959419 4.297326 17 C 1.727117 6.369315 9.581931 5.024334 5.970149 18 C 2.558020 6.386116 8.839164 4.121864 5.391612 19 C 8.221665 11.630162 12.339547 8.034771 9.234420 20 C 4.002345 7.674192 9.544435 4.799838 6.105719 21 C 4.720983 8.771534 10.908417 6.129663 7.110080 22 C 6.098496 10.000211 11.710977 7.017626 8.021965 23 C 6.794238 10.268884 11.294853 6.819679 8.064618 24 C 6.323288 9.353657 9.983177 5.653455 7.192848 25 C 5.005358 8.030292 9.038668 4.513918 6.166067 26 C 5.299840 2.384310 3.638361 2.370032 3.046953 27 C 6.463165 3.636966 2.356322 2.663182 3.700684 28 C 7.630463 4.089960 1.352196 4.051415 4.719720 29 C 7.874664 3.629636 2.360275 4.967927 5.191576 30 C 6.956060 2.352856 3.620777 4.817192 4.745578 31 C 5.636827 1.364487 4.077928 3.700779 3.708663 32 H 8.051267 6.954375 6.902261 4.827544 3.135652 33 H 6.827184 3.455597 5.151898 4.349707 2.140669 34 H 4.159207 4.803186 5.762259 0.977887 3.250138 35 H 2.853679 2.304790 6.251903 3.369385 4.138068 36 H 2.458656 7.278722 10.660767 6.087593 6.892754 37 H 4.443398 8.783780 11.437649 6.634101 7.364646 38 H 6.793399 10.862973 12.761016 8.040164 8.873155 39 H 7.147930 9.790720 9.820501 5.833692 7.512963 40 H 4.950756 7.409414 8.026108 3.659215 5.660442 41 H 6.608126 4.527064 2.592540 2.267201 3.818225 42 H 8.906442 4.517296 2.601841 6.011539 6.160276 43 H 7.391118 2.561246 4.520914 5.785287 5.470254 44 H 4.181994 2.320081 6.178660 3.373807 2.076555 45 H 3.532063 3.849125 6.800700 2.736995 2.047541 46 H 4.233565 4.669370 5.495988 2.650779 5.227027 47 H 3.469115 4.411388 6.601622 3.964893 5.996753 48 H 4.621240 3.488561 4.912282 3.387145 5.305041 6 7 8 9 10 6 N 0.000000 7 N 2.271121 0.000000 8 N 4.486563 6.491267 0.000000 9 N 9.245440 11.353708 7.656988 0.000000 10 C 1.324943 1.363658 5.789229 10.033926 0.000000 11 C 2.214401 1.325075 5.721369 11.419205 2.094503 12 C 2.449650 3.620009 3.403776 10.099016 3.489897 13 C 3.324021 4.456850 3.000764 10.065537 4.327130 14 C 4.640221 5.944651 2.488909 10.086507 5.768370 15 C 5.783505 7.001648 3.190904 10.405604 6.841486 16 C 4.746222 6.476393 1.305588 8.920246 6.024526 17 C 6.080445 8.091963 2.313465 7.780062 7.398137 18 C 5.294998 7.429089 1.386281 6.881357 6.606154 19 C 8.310295 10.474766 6.509878 1.164057 9.182554 20 C 5.685839 7.934601 2.472708 5.407628 6.916421 21 C 6.609247 8.867715 3.746946 4.842493 7.793550 22 C 7.334805 9.594659 4.894788 3.517403 8.413694 23 C 7.254352 9.481333 5.109688 2.596392 8.244124 24 C 6.419306 8.610603 4.266645 3.519871 7.414259 25 C 5.583686 7.800213 2.882425 4.845435 6.710571 26 C 4.060983 4.431993 4.463415 11.410885 4.704983 27 C 4.443747 4.563368 5.227509 11.590307 4.845395 28 C 5.533231 5.149030 6.577771 12.910472 5.699610 29 C 6.225329 5.598609 7.251963 13.999166 6.369035 30 C 5.959213 5.487359 6.727433 13.861829 6.262285 31 C 4.945000 4.922234 5.398378 12.633963 5.478488 32 H 2.103480 2.154794 6.409702 9.745122 1.081506 33 H 3.243597 2.150190 6.217397 12.362390 3.153542 34 H 3.255769 5.063052 1.961107 8.207853 4.408114 35 H 5.113807 6.170574 3.328843 10.979390 6.177591 36 H 6.949743 8.977773 3.356659 7.734063 8.250056 37 H 6.981692 9.189418 4.087297 5.644716 8.187380 38 H 8.168660 10.406633 5.852586 3.498740 9.214896 39 H 6.669766 8.754928 4.904664 3.503579 7.548052 40 H 5.162170 7.279956 2.535228 5.657815 6.269142 41 H 4.237028 4.633963 4.977962 10.791515 4.653968 42 H 7.173291 6.326567 8.324579 15.002477 7.195904 43 H 6.751985 6.148345 7.483958 14.769936 7.024951 44 H 3.276586 3.969073 4.109644 11.026034 4.132327 45 H 2.533872 4.196741 2.789740 9.270244 3.761782 46 H 5.688720 7.040925 3.018391 9.688771 6.733533 47 H 6.678140 7.985167 3.477570 10.573072 7.797038 48 H 6.133263 7.020644 4.200438 11.374495 7.051632 11 12 13 14 15 11 C 0.000000 12 C 2.538954 0.000000 13 C 3.423968 1.563032 0.000000 14 C 4.838502 2.559702 1.576378 0.000000 15 C 5.953595 3.943592 2.582047 1.543077 0.000000 16 C 5.493612 2.991371 2.542930 1.510854 2.493054 17 C 7.262981 4.826765 4.854259 3.934500 4.692940 18 C 6.731669 4.424897 4.308837 3.689836 4.369901 19 C 10.454600 9.020215 8.980194 8.953789 9.302821 20 C 7.451626 5.407174 5.323560 4.954826 5.504643 21 C 8.447204 6.460293 6.576486 6.172839 6.797326 22 C 9.330458 7.541234 7.644987 7.373354 7.916533 23 C 9.333262 7.728893 7.678232 7.573995 7.970413 24 C 8.440790 6.873810 6.638339 6.623727 6.906515 25 C 7.459737 5.672026 5.379953 5.258714 5.593548 26 C 3.363053 2.533462 1.531899 2.554100 3.018291 27 C 3.801500 3.607761 2.546710 3.641872 3.686530 28 C 4.469048 4.749914 3.822856 4.789945 4.677848 29 C 4.768719 5.110347 4.368936 5.147368 5.117682 30 C 4.420488 4.416429 3.863299 4.443676 4.657305 31 C 3.718999 3.127260 2.571842 3.144962 3.636094 32 H 3.138315 4.476882 5.251469 6.671463 7.691947 33 H 1.080569 2.874972 3.633249 4.919389 5.982795 34 H 4.423096 2.672015 1.936816 2.500141 3.107290 35 H 4.944580 2.750066 2.174558 1.092716 2.158624 36 H 8.178159 5.784213 5.912690 4.970155 5.690846 37 H 8.690156 6.618154 6.870702 6.340186 7.072943 38 H 10.168379 8.404894 8.607932 8.304258 8.893484 39 H 8.686761 7.323862 6.974185 7.097027 7.248470 40 H 6.907130 5.177419 4.658882 4.634248 4.825757 41 H 4.091842 3.851455 2.741749 3.884605 3.842166 42 H 5.600147 6.158151 5.452423 6.197493 6.080053 43 H 5.056722 5.093613 4.710270 5.116135 5.367236 44 H 2.729307 1.090655 2.194349 2.826716 4.246058 45 H 3.308012 1.090221 2.184384 2.742696 4.198791 46 H 6.142114 4.252319 2.805868 2.178393 1.092161 47 H 6.900051 4.733606 3.531921 2.178417 1.093175 48 H 5.942969 4.266973 2.849844 2.182996 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.446360 0.000000 18 C 2.240342 1.373157 0.000000 19 C 7.765428 6.630017 5.717313 0.000000 20 C 3.609892 2.541850 1.473815 4.243578 0.000000 21 C 4.740835 3.036347 2.509783 3.727369 1.406559 22 C 5.999383 4.417240 3.784537 2.459041 2.431323 23 C 6.349617 5.222720 4.284983 1.432339 2.811240 24 C 5.561276 4.957449 3.775706 2.459643 2.431205 25 C 4.174603 3.774831 2.495444 3.728897 1.405745 26 C 3.890218 6.287866 5.800237 10.353614 6.811253 27 C 4.902251 7.284040 6.604210 10.597759 7.425588 28 C 6.157083 8.576199 7.957549 11.938056 8.807271 29 C 6.608976 9.035376 8.603898 12.987169 9.604436 30 C 5.900897 8.260330 8.010561 12.799238 9.146243 31 C 4.557564 6.897534 6.655157 11.551212 7.813479 32 H 6.809639 7.999685 7.119454 8.986650 7.221000 33 H 5.775214 7.674767 7.278434 11.367971 8.145740 34 H 2.465482 4.231863 3.216291 7.145222 3.823303 35 H 2.122959 4.278427 4.346920 9.833088 5.719813 36 H 3.504734 1.079788 2.215326 6.624083 2.944364 37 H 4.848337 2.747272 2.734878 4.591594 2.165321 38 H 6.886780 5.078883 4.657256 2.680362 3.413804 39 H 6.200949 5.896099 4.644354 2.681783 3.413586 40 H 3.795634 4.047068 2.696557 4.601147 2.154700 41 H 4.924084 7.188190 6.333111 9.842083 6.968648 42 H 7.672403 10.100882 9.679588 14.005965 10.674481 43 H 6.542923 8.816465 8.707931 13.689182 9.918472 44 H 3.400891 5.174595 5.042264 9.930850 6.165464 45 H 2.574501 3.965285 3.576209 8.178053 4.522307 46 H 2.783957 4.826593 4.221570 8.623265 5.121320 47 H 2.695418 4.490887 4.405368 9.461657 5.595042 48 H 3.447452 5.725164 5.427534 10.287218 6.555591 21 22 23 24 25 21 C 0.000000 22 C 1.387915 0.000000 23 C 2.418129 1.406006 0.000000 24 C 2.794114 2.431004 1.404947 0.000000 25 C 2.419086 2.794719 2.418555 1.389109 0.000000 26 C 8.091504 9.135806 9.090488 7.974202 6.759865 27 C 8.764963 9.676940 9.432659 8.203344 7.113917 28 C 10.149831 11.063189 10.795963 9.545371 8.479052 29 C 10.910528 11.923311 11.782623 10.586781 9.439378 30 C 10.386745 11.498681 11.520530 10.419279 9.183730 31 C 9.028820 10.163406 10.245152 9.195438 7.929180 32 H 8.007971 8.462360 8.189017 7.412846 6.898392 33 H 9.166769 10.134658 10.196479 9.288823 8.228234 34 H 5.159182 6.051357 5.892533 4.765380 3.574596 35 H 6.826771 8.099090 8.430057 7.567360 6.189138 36 H 2.936375 4.260685 5.288891 5.299653 4.300635 37 H 1.084594 2.134700 3.395105 3.878477 3.407275 38 H 2.149173 1.084315 2.161147 3.413234 3.879009 39 H 3.878513 3.413495 2.160254 1.084404 2.150082 40 H 3.400885 3.878071 3.400157 2.144113 1.083368 41 H 8.325630 9.123366 8.747703 7.466468 6.478194 42 H 11.987469 12.989732 12.820718 11.604515 10.478453 43 H 11.112368 12.276513 12.381789 11.326732 10.058530 44 H 7.140439 8.300092 8.609929 7.822689 6.582987 45 H 5.474868 6.575305 6.868552 6.136896 4.943553 46 H 6.479664 7.470388 7.354034 6.194585 4.961975 47 H 6.792689 7.952508 8.114360 7.149027 5.834522 48 H 7.862700 8.970016 8.976595 7.862363 6.576500 26 27 28 29 30 26 C 0.000000 27 C 1.399522 0.000000 28 C 2.414858 1.389156 0.000000 29 C 2.837107 2.436675 1.388803 0.000000 30 C 2.452892 2.794293 2.386801 1.394563 0.000000 31 C 1.399295 2.384265 2.725767 2.400198 1.388016 32 H 5.673035 5.675687 6.504175 7.263541 7.262185 33 H 3.218851 3.752883 4.170303 4.162916 3.676530 34 H 3.211669 3.628011 5.015808 5.902563 5.659058 35 H 2.777862 4.057790 5.016240 5.076191 4.121886 36 H 7.341071 8.359373 9.646115 10.074349 9.254631 37 H 8.396448 9.209984 10.581126 11.228448 10.580888 38 H 10.115279 10.702046 12.090466 12.921012 12.450083 39 H 8.192821 8.237989 9.527442 10.661404 10.635251 40 H 5.937487 6.175115 7.518355 8.528304 8.364950 41 H 2.152019 1.081695 2.148146 3.409427 3.875843 42 H 3.920659 3.412214 2.150764 1.083775 2.168082 43 H 3.418992 3.877778 3.385012 2.168090 1.084064 44 H 2.754800 4.009510 4.949939 5.008442 4.069790 45 H 3.475969 4.510507 5.737109 6.161154 5.451574 46 H 3.341106 3.673300 4.752265 5.457703 5.239645 47 H 4.028573 4.749567 5.661426 5.983827 5.428517 48 H 2.689219 3.217748 3.952641 4.259847 3.868886 31 32 33 34 35 31 C 0.000000 32 H 6.515346 0.000000 33 H 3.165896 4.168056 0.000000 34 H 4.454597 5.037858 5.005674 0.000000 35 H 2.849955 7.155427 4.821400 3.500513 0.000000 36 H 7.894395 8.803007 8.593832 5.273112 5.221708 37 H 9.200782 8.467697 9.343575 5.691186 6.841706 38 H 11.099030 9.222103 10.975105 7.075891 8.967712 39 H 9.487296 7.458082 9.561346 5.043155 8.103203 40 H 7.168887 6.522535 7.639583 2.782004 5.647788 41 H 3.373506 5.342111 4.307252 3.190704 4.539664 42 H 3.394531 8.047105 4.927850 6.955883 6.082874 43 H 2.138467 8.045846 4.168902 6.579192 4.592269 44 H 2.821758 5.170437 2.689197 3.654570 2.573043 45 H 4.119879 4.613387 3.795466 2.566606 3.030532 46 H 4.263888 7.477712 6.323711 2.689634 3.066923 47 H 4.450039 8.644997 6.897231 3.915719 2.518367 48 H 3.085324 7.945590 5.814596 3.780637 2.478102 36 37 38 39 40 36 H 0.000000 37 H 2.313611 0.000000 38 H 4.718982 2.458369 0.000000 39 H 6.313660 4.962844 4.309020 0.000000 40 H 4.774099 4.304527 4.962370 2.472979 0.000000 41 H 8.264793 8.880884 10.170304 7.398936 5.493814 42 H 11.135798 12.310915 13.992747 11.638427 9.547396 43 H 9.761467 11.223352 13.196505 11.595357 9.282024 44 H 6.065708 7.157968 9.110546 8.331352 6.134426 45 H 4.870970 5.583984 7.397201 6.699764 4.621619 46 H 5.836569 6.912643 8.493877 6.420725 4.087126 47 H 5.380327 6.975386 8.878951 7.569420 5.184017 48 H 6.719257 8.139253 9.957158 8.129126 5.743769 41 42 43 44 45 41 H 0.000000 42 H 4.293302 0.000000 43 H 4.959442 2.528186 0.000000 44 H 4.497152 6.008618 4.545477 0.000000 45 H 4.591879 7.220067 6.099051 1.771754 0.000000 46 H 3.519096 6.410734 6.071887 4.788158 4.433500 47 H 4.921230 6.896519 6.005814 4.928114 4.842151 48 H 3.582971 5.154820 4.561601 4.436054 4.758361 46 47 48 46 H 0.000000 47 H 1.775031 0.000000 48 H 1.774185 1.770483 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): 0.2271650 0.0713006 0.0647849 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 3103.1825628311 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.003173 0.001763 -0.002477 Rot= 1.000000 -0.000051 0.000001 0.000055 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41047803. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 3673. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3670 135. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 3673. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2953 908. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954680 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 0.000074722 0.000119661 0.000073808 2 9 -0.000060388 0.000014795 -0.000001589 3 9 -0.000165843 0.000057813 0.000102164 4 8 -0.000183963 -0.000061372 -0.000000077 5 7 -0.000166818 -0.000227834 -0.000058643 6 7 0.000031102 0.000109498 -0.000110255 7 7 -0.000152820 -0.000134855 0.000029575 8 7 0.000102444 0.000015760 -0.000017252 9 7 0.000051286 0.000065248 -0.000018706 10 6 0.000211886 0.000004867 0.000119922 11 6 0.000064378 0.000200706 -0.000043182 12 6 0.000063926 0.000167273 0.000070236 13 6 0.000179204 -0.000046485 0.000154897 14 6 -0.000051221 -0.000095223 0.000009376 15 6 0.000025728 0.000013950 -0.000028279 16 6 -0.000047693 -0.000065955 -0.000075870 17 6 -0.000062378 -0.000131891 0.000082259 18 6 -0.000055921 0.000123225 -0.000032869 19 6 -0.000143402 -0.000113737 0.000002436 20 6 -0.000040528 0.000027473 0.000042967 21 6 0.000008069 -0.000035081 0.000088773 22 6 -0.000101132 0.000060310 0.000006851 23 6 0.000109713 0.000027520 -0.000024584 24 6 -0.000034713 0.000039961 -0.000067636 25 6 0.000123902 -0.000060315 -0.000036865 26 6 0.000115864 0.000026973 0.000028513 27 6 -0.000058670 0.000002980 0.000029334 28 6 0.000245414 -0.000103351 -0.000168940 29 6 -0.000104951 0.000059671 0.000064679 30 6 0.000005955 0.000012161 -0.000035016 31 6 0.000052975 -0.000042742 -0.000075633 32 1 -0.000002932 -0.000002485 0.000001515 33 1 0.000002902 -0.000044885 0.000002770 34 1 -0.000052147 0.000113160 -0.000140536 35 1 0.000007121 -0.000056126 -0.000003773 36 1 0.000010984 -0.000023086 -0.000010726 37 1 0.000019960 -0.000013656 0.000005953 38 1 -0.000013896 0.000008556 -0.000001719 39 1 0.000006218 -0.000002213 -0.000016807 40 1 -0.000001337 -0.000006233 0.000018822 41 1 -0.000004639 0.000004047 0.000013968 42 1 0.000011875 -0.000010181 0.000007854 43 1 0.000009975 -0.000008595 0.000013372 44 1 -0.000000412 -0.000076660 0.000040189 45 1 -0.000042754 0.000031540 -0.000020565 46 1 -0.000026385 0.000028480 0.000006217 47 1 0.000033094 0.000034257 -0.000012573 48 1 0.000006245 -0.000006925 -0.000014356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245414 RMS 0.000077336 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 0.000248988 RMS 0.000045615 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= -1.38D-05 DEPred=-1.37D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 3.8462D-01 1.1329D-01 Trust test= 1.01D+00 RLast= 3.78D-02 DXMaxT set to 2.29D-01 ITU= 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00256 0.00474 0.00706 0.00883 Eigenvalues --- 0.01017 0.01108 0.01189 0.01512 0.01542 Eigenvalues --- 0.01634 0.01684 0.01714 0.01738 0.01891 Eigenvalues --- 0.02013 0.02021 0.02085 0.02093 0.02117 Eigenvalues --- 0.02120 0.02129 0.02129 0.02158 0.02161 Eigenvalues --- 0.02163 0.02168 0.02188 0.02194 0.02206 Eigenvalues --- 0.02218 0.02225 0.02293 0.02393 0.02409 Eigenvalues --- 0.02463 0.02771 0.02916 0.04329 0.04419 Eigenvalues --- 0.05059 0.05376 0.05492 0.05560 0.05695 Eigenvalues --- 0.05865 0.06847 0.07920 0.09664 0.12743 Eigenvalues --- 0.15766 0.15960 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16010 0.16043 0.16505 0.17781 Eigenvalues --- 0.18308 0.19084 0.20420 0.21967 0.22155 Eigenvalues --- 0.22368 0.22798 0.22907 0.23472 0.23675 Eigenvalues --- 0.23777 0.24045 0.24534 0.24863 0.24995 Eigenvalues --- 0.24999 0.25000 0.25005 0.25108 0.25365 Eigenvalues --- 0.26278 0.26647 0.28229 0.28729 0.29019 Eigenvalues --- 0.29640 0.31488 0.32170 0.34288 0.34342 Eigenvalues --- 0.34506 0.34654 0.34832 0.34860 0.35246 Eigenvalues --- 0.35264 0.35353 0.35387 0.35434 0.35464 Eigenvalues --- 0.35549 0.35685 0.35808 0.35834 0.35950 Eigenvalues --- 0.37173 0.37837 0.40605 0.41136 0.41859 Eigenvalues --- 0.42381 0.42702 0.43370 0.44761 0.45158 Eigenvalues --- 0.45875 0.46078 0.46224 0.46392 0.46526 Eigenvalues --- 0.47205 0.47515 0.47843 0.49078 0.50563 Eigenvalues --- 0.51594 0.52622 0.52898 0.54051 0.58332 Eigenvalues --- 0.61683 0.63618 1.25373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.27853437D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93267 0.02588 0.00364 0.01093 0.02688 Iteration 1 RMS(Cart)= 0.00324605 RMS(Int)= 0.00000329 Iteration 2 RMS(Cart)= 0.00000547 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31393 0.00004 0.00005 0.00012 0.00017 3.31410 R2 3.26378 0.00001 -0.00005 0.00024 0.00019 3.26397 R3 2.57851 0.00005 -0.00004 0.00027 0.00023 2.57874 R4 2.55528 -0.00020 0.00006 -0.00074 -0.00068 2.55460 R5 2.67044 -0.00025 0.00004 -0.00085 -0.00081 2.66963 R6 1.84794 -0.00017 -0.00012 0.00008 -0.00003 1.84790 R7 2.57318 0.00007 0.00004 0.00009 0.00012 2.57331 R8 2.55355 0.00007 -0.00005 0.00036 0.00031 2.55386 R9 2.74700 -0.00007 0.00009 -0.00068 -0.00059 2.74640 R10 2.50378 -0.00001 0.00000 -0.00003 -0.00003 2.50375 R11 2.57694 0.00001 0.00003 -0.00009 -0.00006 2.57688 R12 2.50403 -0.00004 0.00008 -0.00042 -0.00034 2.50369 R13 2.46720 0.00002 0.00000 -0.00003 -0.00003 2.46717 R14 2.61969 0.00003 0.00004 -0.00005 -0.00001 2.61968 R15 2.19975 0.00000 0.00002 -0.00010 -0.00008 2.19967 R16 2.04375 0.00000 -0.00002 0.00008 0.00006 2.04381 R17 2.04198 -0.00002 -0.00005 0.00014 0.00010 2.04208 R18 2.95370 0.00004 0.00005 0.00005 0.00010 2.95380 R19 2.06104 -0.00005 -0.00007 0.00012 0.00005 2.06109 R20 2.06022 -0.00002 -0.00006 0.00017 0.00010 2.06032 R21 2.97892 0.00001 0.00002 0.00015 0.00017 2.97910 R22 2.89487 0.00003 0.00001 0.00003 0.00003 2.89490 R23 2.91599 -0.00002 -0.00003 0.00001 -0.00002 2.91597 R24 2.85510 0.00001 0.00004 0.00003 0.00007 2.85517 R25 2.06493 -0.00004 -0.00005 0.00010 0.00005 2.06499 R26 2.06389 -0.00004 -0.00004 0.00005 0.00001 2.06390 R27 2.06580 -0.00005 -0.00007 0.00015 0.00008 2.06588 R28 2.06418 0.00001 -0.00004 0.00023 0.00018 2.06436 R29 2.59489 -0.00001 -0.00001 -0.00001 -0.00002 2.59487 R30 2.04050 -0.00001 -0.00003 0.00009 0.00006 2.04056 R31 2.78511 -0.00001 0.00000 -0.00002 -0.00002 2.78508 R32 2.70673 -0.00005 -0.00005 0.00006 0.00001 2.70674 R33 2.65801 0.00004 0.00004 -0.00006 -0.00002 2.65799 R34 2.65647 0.00008 0.00005 0.00000 0.00006 2.65653 R35 2.62278 -0.00010 -0.00003 -0.00013 -0.00015 2.62262 R36 2.04959 -0.00002 -0.00005 0.00015 0.00010 2.04968 R37 2.65697 0.00008 0.00004 0.00004 0.00008 2.65705 R38 2.04906 0.00000 -0.00003 0.00014 0.00011 2.04917 R39 2.65496 0.00003 0.00003 -0.00003 0.00000 2.65496 R40 2.62504 -0.00009 -0.00003 -0.00011 -0.00014 2.62490 R41 2.04923 0.00001 -0.00002 0.00015 0.00012 2.04935 R42 2.04727 -0.00002 -0.00003 0.00007 0.00004 2.04731 R43 2.64471 -0.00003 0.00000 -0.00005 -0.00005 2.64466 R44 2.64428 0.00004 -0.00001 0.00005 0.00005 2.64433 R45 2.62512 0.00004 -0.00001 0.00016 0.00015 2.62527 R46 2.04411 0.00000 -0.00001 0.00005 0.00004 2.04415 R47 2.62446 0.00005 0.00001 0.00011 0.00012 2.62458 R48 2.63534 -0.00006 -0.00003 -0.00004 -0.00007 2.63527 R49 2.04804 -0.00001 -0.00002 0.00008 0.00006 2.04809 R50 2.62297 -0.00002 0.00000 -0.00007 -0.00007 2.62290 R51 2.04858 -0.00002 -0.00004 0.00009 0.00006 2.04864 A1 1.55865 0.00006 0.00004 0.00015 0.00018 1.55883 A2 1.86372 -0.00016 -0.00017 -0.00051 -0.00067 1.86304 A3 1.90971 -0.00009 -0.00002 -0.00038 -0.00040 1.90932 A4 2.11027 0.00005 -0.00003 0.00016 0.00013 2.11040 A5 2.26296 0.00004 0.00004 0.00023 0.00028 2.26324 A6 1.78643 0.00013 0.00008 0.00049 0.00057 1.78699 A7 1.78595 0.00014 0.00005 0.00055 0.00060 1.78655 A8 1.96575 -0.00003 -0.00001 0.00004 0.00003 1.96578 A9 2.01196 -0.00015 -0.00009 -0.00057 -0.00066 2.01130 A10 2.12143 0.00007 0.00004 0.00031 0.00035 2.12178 A11 2.14977 0.00008 0.00005 0.00025 0.00030 2.15007 A12 1.93073 -0.00003 -0.00002 -0.00009 -0.00011 1.93062 A13 2.14609 -0.00001 -0.00005 0.00000 -0.00005 2.14604 A14 2.20632 0.00005 0.00006 0.00011 0.00017 2.20649 A15 1.97737 -0.00011 -0.00006 -0.00043 -0.00049 1.97688 A16 1.89479 0.00007 0.00008 0.00023 0.00032 1.89511 A17 1.85566 0.00005 0.00002 0.00034 0.00036 1.85603 A18 1.92501 0.00001 0.00000 -0.00027 -0.00027 1.92474 A19 1.91183 0.00004 0.00002 0.00039 0.00041 1.91224 A20 1.89653 -0.00004 -0.00006 -0.00024 -0.00031 1.89622 A21 1.91706 0.00005 0.00002 0.00061 0.00062 1.91768 A22 1.92415 -0.00009 -0.00003 -0.00067 -0.00070 1.92345 A23 1.86932 -0.00001 0.00001 -0.00066 -0.00066 1.86867 A24 1.90664 0.00005 0.00003 0.00060 0.00063 1.90727 A25 1.91781 -0.00003 -0.00002 -0.00006 -0.00008 1.91773 A26 1.92867 0.00003 -0.00001 0.00018 0.00017 1.92884 A27 1.95000 -0.00007 -0.00003 -0.00055 -0.00057 1.94943 A28 1.93548 -0.00007 0.00003 -0.00016 -0.00013 1.93535 A29 1.88042 0.00006 0.00001 0.00029 0.00030 1.88072 A30 1.91002 0.00011 0.00009 0.00018 0.00028 1.91030 A31 1.89822 -0.00002 -0.00005 -0.00006 -0.00011 1.89811 A32 1.88811 0.00000 -0.00007 0.00033 0.00025 1.88837 A33 1.92577 -0.00002 0.00001 -0.00028 -0.00027 1.92550 A34 1.92476 0.00000 -0.00004 0.00017 0.00013 1.92489 A35 1.93197 0.00002 0.00000 0.00013 0.00013 1.93210 A36 1.89599 0.00001 0.00001 0.00004 0.00006 1.89604 A37 1.89575 0.00000 0.00004 -0.00016 -0.00012 1.89563 A38 1.88867 -0.00001 -0.00003 0.00010 0.00008 1.88875 A39 1.97998 -0.00003 -0.00004 -0.00014 -0.00017 1.97981 A40 2.13818 0.00010 -0.00009 0.00040 0.00031 2.13849 A41 2.16462 -0.00006 0.00012 -0.00019 -0.00007 2.16455 A42 1.93171 -0.00008 -0.00002 -0.00031 -0.00033 1.93138 A43 2.10408 0.00005 0.00000 0.00039 0.00039 2.10447 A44 2.24713 0.00003 0.00003 -0.00005 -0.00002 2.24710 A45 1.98860 0.00008 0.00003 0.00024 0.00028 1.98888 A46 2.08798 -0.00005 0.00001 -0.00026 -0.00025 2.08773 A47 2.20653 -0.00003 -0.00004 0.00000 -0.00004 2.20649 A48 2.11554 0.00001 -0.00004 0.00021 0.00017 2.11571 A49 2.09640 -0.00005 0.00000 -0.00021 -0.00021 2.09619 A50 2.07124 0.00004 0.00003 0.00000 0.00004 2.07128 A51 2.11057 -0.00002 -0.00002 0.00000 -0.00002 2.11055 A52 2.09754 0.00002 0.00005 -0.00004 0.00001 2.09755 A53 2.07493 -0.00001 -0.00003 0.00004 0.00001 2.07494 A54 2.09226 -0.00002 -0.00004 0.00012 0.00008 2.09233 A55 2.09899 -0.00001 -0.00004 0.00007 0.00004 2.09903 A56 2.09190 0.00003 0.00008 -0.00019 -0.00011 2.09179 A57 2.09570 -0.00003 -0.00004 0.00004 0.00000 2.09570 A58 2.09785 -0.00001 -0.00005 0.00020 0.00015 2.09799 A59 2.08963 0.00004 0.00009 -0.00024 -0.00014 2.08949 A60 2.09271 -0.00002 -0.00007 0.00021 0.00015 2.09285 A61 2.09188 0.00002 0.00008 -0.00022 -0.00014 2.09174 A62 2.09859 0.00000 -0.00001 0.00001 0.00000 2.09859 A63 2.10992 -0.00002 0.00001 -0.00010 -0.00010 2.10983 A64 2.08306 0.00001 0.00004 -0.00010 -0.00006 2.08300 A65 2.09018 0.00000 -0.00005 0.00020 0.00016 2.09033 A66 2.10423 -0.00003 0.00003 -0.00017 -0.00013 2.10410 A67 2.13973 0.00005 -0.00001 0.00015 0.00014 2.13987 A68 2.03914 -0.00002 -0.00002 0.00002 0.00000 2.03914 A69 2.09409 0.00002 0.00000 0.00013 0.00012 2.09421 A70 2.09006 -0.00002 0.00002 -0.00022 -0.00021 2.08985 A71 2.09904 0.00001 -0.00001 0.00010 0.00008 2.09912 A72 2.06866 0.00003 -0.00003 0.00028 0.00026 2.06892 A73 2.07475 0.00001 0.00001 0.00002 0.00003 2.07478 A74 2.13977 -0.00004 0.00001 -0.00030 -0.00029 2.13949 A75 2.06087 0.00003 -0.00001 0.00021 0.00021 2.06108 A76 2.10104 -0.00003 0.00003 -0.00036 -0.00033 2.10071 A77 2.12127 0.00000 -0.00002 0.00015 0.00013 2.12140 A78 2.08069 -0.00001 -0.00001 -0.00004 -0.00005 2.08065 A79 2.12088 0.00001 -0.00002 0.00019 0.00017 2.12105 A80 2.08161 0.00000 0.00003 -0.00015 -0.00012 2.08149 A81 2.08107 0.00003 -0.00003 0.00019 0.00017 2.08124 A82 2.05031 -0.00005 0.00000 -0.00017 -0.00017 2.05014 A83 2.15180 0.00002 0.00003 -0.00002 0.00001 2.15181 A84 3.13991 0.00007 -0.00008 0.00382 0.00374 3.14365 A85 3.14485 -0.00014 -0.00009 -0.00618 -0.00627 3.13858 D1 0.00226 -0.00007 -0.00001 -0.00291 -0.00292 -0.00066 D2 3.11444 -0.00003 -0.00014 -0.00023 -0.00037 3.11406 D3 0.00474 0.00007 0.00005 0.00297 0.00302 0.00775 D4 -3.11410 0.00003 -0.00002 0.00159 0.00156 -3.11254 D5 1.25558 0.00002 0.00021 -0.00288 -0.00267 1.25291 D6 -0.84634 -0.00002 0.00017 -0.00358 -0.00341 -0.84975 D7 -2.94551 0.00000 0.00020 -0.00301 -0.00281 -2.94832 D8 0.00107 0.00000 0.00001 -0.00025 -0.00025 0.00082 D9 3.12099 0.00001 -0.00020 0.00054 0.00034 3.12133 D10 -0.00211 0.00001 -0.00001 0.00026 0.00024 -0.00186 D11 -3.13306 -0.00001 0.00012 -0.00103 -0.00091 -3.13397 D12 -3.11954 0.00000 0.00022 -0.00063 -0.00041 -3.11995 D13 0.03269 -0.00002 0.00036 -0.00192 -0.00156 0.03113 D14 -1.55395 0.00000 -0.00012 -0.00017 -0.00029 -1.55424 D15 2.58449 0.00001 -0.00014 0.00029 0.00015 2.58464 D16 0.54683 0.00000 -0.00012 0.00028 0.00016 0.54699 D17 1.56109 0.00000 -0.00038 0.00080 0.00042 1.56150 D18 -0.58366 0.00002 -0.00040 0.00126 0.00086 -0.58280 D19 -2.62132 0.00001 -0.00038 0.00125 0.00087 -2.62044 D20 0.00027 0.00000 0.00000 0.00018 0.00018 0.00045 D21 3.13421 0.00000 -0.00002 0.00000 -0.00002 3.13418 D22 -0.00148 0.00001 -0.00001 -0.00003 -0.00004 -0.00152 D23 -3.13528 0.00000 0.00001 0.00015 0.00016 -3.13512 D24 0.00210 -0.00001 0.00001 -0.00014 -0.00012 0.00197 D25 3.13260 0.00001 -0.00013 0.00120 0.00108 3.13367 D26 -0.00864 0.00005 -0.00004 0.00202 0.00198 -0.00666 D27 -3.12030 0.00000 0.00011 -0.00072 -0.00062 -3.12092 D28 0.01256 0.00001 0.00008 0.00035 0.00043 0.01298 D29 -3.14109 -0.00001 0.00006 -0.00094 -0.00088 3.14121 D30 0.92283 0.00002 0.00043 0.00254 0.00297 0.92580 D31 3.03533 -0.00003 0.00043 0.00246 0.00289 3.03822 D32 -1.12931 0.00003 0.00042 0.00302 0.00345 -1.12587 D33 3.05079 0.00004 0.00049 0.00234 0.00283 3.05362 D34 -1.11990 -0.00002 0.00049 0.00226 0.00275 -1.11714 D35 0.99864 0.00004 0.00049 0.00282 0.00331 1.00196 D36 -1.14574 0.00001 0.00043 0.00212 0.00254 -1.14320 D37 0.96675 -0.00004 0.00043 0.00204 0.00246 0.96922 D38 3.08529 0.00001 0.00042 0.00260 0.00302 3.08832 D39 -1.05896 0.00000 -0.00036 0.00211 0.00175 -1.05721 D40 1.07699 0.00004 -0.00024 0.00185 0.00161 1.07860 D41 3.14023 0.00003 -0.00030 0.00233 0.00203 -3.14092 D42 3.11605 -0.00003 -0.00039 0.00141 0.00102 3.11707 D43 -1.03119 0.00001 -0.00026 0.00114 0.00088 -1.03031 D44 1.03205 0.00000 -0.00032 0.00162 0.00130 1.03335 D45 1.00410 -0.00005 -0.00038 0.00098 0.00061 1.00470 D46 3.14004 -0.00001 -0.00025 0.00072 0.00047 3.14051 D47 -1.07990 -0.00002 -0.00031 0.00120 0.00089 -1.07901 D48 -0.00969 -0.00005 -0.00114 -0.00103 -0.00216 -0.01186 D49 -3.13712 -0.00007 -0.00140 -0.00134 -0.00275 -3.13986 D50 2.07192 -0.00002 -0.00112 -0.00073 -0.00185 2.07007 D51 -1.05551 -0.00004 -0.00139 -0.00104 -0.00243 -1.05794 D52 -2.10598 0.00005 -0.00110 0.00009 -0.00101 -2.10699 D53 1.04979 0.00003 -0.00137 -0.00022 -0.00159 1.04819 D54 1.00756 -0.00002 0.00028 0.00079 0.00108 1.00863 D55 3.10221 -0.00003 0.00029 0.00077 0.00106 3.10327 D56 -1.09146 -0.00002 0.00023 0.00109 0.00132 -1.09014 D57 -1.14290 0.00004 0.00020 0.00124 0.00144 -1.14146 D58 0.95175 0.00004 0.00020 0.00122 0.00142 0.95317 D59 3.04127 0.00004 0.00014 0.00154 0.00168 3.04295 D60 3.08100 0.00000 0.00026 0.00078 0.00104 3.08204 D61 -1.10753 -0.00001 0.00026 0.00076 0.00102 -1.10651 D62 0.98199 0.00000 0.00020 0.00108 0.00128 0.98327 D63 2.36319 0.00000 0.00076 -0.00472 -0.00397 2.35923 D64 -0.81097 0.00005 0.00060 -0.00175 -0.00114 -0.81211 D65 -1.76096 -0.00006 0.00081 -0.00540 -0.00459 -1.76555 D66 1.34806 -0.00001 0.00066 -0.00242 -0.00177 1.34630 D67 0.30462 -0.00003 0.00077 -0.00518 -0.00442 0.30021 D68 -2.86954 0.00002 0.00061 -0.00221 -0.00159 -2.87113 D69 -0.01058 -0.00007 -0.00008 -0.00254 -0.00262 -0.01320 D70 -3.13915 -0.00004 -0.00006 -0.00114 -0.00120 -3.14036 D71 3.10589 -0.00002 0.00000 -0.00101 -0.00101 3.10488 D72 -0.02268 0.00001 0.00002 0.00039 0.00041 -0.02227 D73 2.87838 0.00002 0.00003 0.00130 0.00133 2.87971 D74 -0.26541 0.00002 0.00005 0.00102 0.00106 -0.26435 D75 -0.27691 -0.00001 0.00002 -0.00017 -0.00015 -0.27706 D76 2.86249 -0.00001 0.00003 -0.00045 -0.00042 2.86207 D77 3.12940 0.00000 0.00004 -0.00033 -0.00029 3.12911 D78 -0.03048 0.00000 0.00008 -0.00047 -0.00039 -0.03087 D79 -0.01002 0.00000 0.00003 -0.00005 -0.00002 -0.01005 D80 3.11328 0.00000 0.00006 -0.00019 -0.00012 3.11316 D81 -3.13244 0.00000 -0.00004 0.00036 0.00032 -3.13213 D82 0.00099 0.00000 -0.00011 0.00050 0.00039 0.00138 D83 0.00701 0.00000 -0.00003 0.00008 0.00006 0.00706 D84 3.14044 0.00000 -0.00010 0.00023 0.00013 3.14057 D85 0.00615 0.00000 0.00000 -0.00016 -0.00016 0.00599 D86 3.13848 0.00000 0.00001 0.00002 0.00004 3.13851 D87 -3.11739 0.00000 -0.00004 -0.00002 -0.00006 -3.11745 D88 0.01494 0.00000 -0.00003 0.00016 0.00013 0.01508 D89 3.13927 0.00001 -0.00001 0.00062 0.00061 3.13988 D90 0.00087 0.00001 -0.00002 0.00033 0.00031 0.00118 D91 0.00690 0.00001 -0.00002 0.00044 0.00041 0.00732 D92 -3.13149 0.00000 -0.00003 0.00015 0.00011 -3.13138 D93 3.14095 -0.00001 0.00001 -0.00059 -0.00058 3.14038 D94 0.00245 -0.00001 0.00005 -0.00046 -0.00042 0.00204 D95 -0.00384 -0.00001 0.00002 -0.00030 -0.00028 -0.00412 D96 3.14084 0.00000 0.00006 -0.00017 -0.00012 3.14073 D97 -0.00017 0.00000 0.00000 0.00009 0.00010 -0.00007 D98 -3.13357 0.00000 0.00007 -0.00005 0.00002 -3.13355 D99 3.13832 0.00000 -0.00003 -0.00003 -0.00007 3.13825 D100 0.00492 0.00000 0.00004 -0.00018 -0.00014 0.00478 D101 -3.12881 -0.00001 -0.00007 -0.00027 -0.00034 -3.12916 D102 0.01183 -0.00001 -0.00003 -0.00071 -0.00074 0.01109 D103 -0.00060 0.00001 0.00018 0.00002 0.00021 -0.00039 D104 3.14005 0.00001 0.00022 -0.00041 -0.00019 3.13986 D105 -0.01080 0.00000 -0.00003 0.00004 0.00002 -0.01079 D106 3.12920 0.00000 0.00007 0.00008 0.00015 3.12936 D107 -3.13872 -0.00002 -0.00029 -0.00026 -0.00055 -3.13927 D108 0.00129 -0.00001 -0.00019 -0.00022 -0.00041 0.00088 D109 3.14147 0.00000 -0.00008 0.00007 -0.00001 3.14146 D110 -0.00045 0.00000 -0.00006 0.00025 0.00019 -0.00027 D111 0.00083 0.00000 -0.00011 0.00050 0.00039 0.00122 D112 -3.14109 0.00001 -0.00010 0.00069 0.00059 -3.14051 D113 -3.14106 -0.00001 -0.00005 -0.00015 -0.00020 -3.14126 D114 -0.00006 0.00000 0.00003 0.00002 0.00005 -0.00001 D115 0.00086 -0.00001 -0.00006 -0.00033 -0.00039 0.00046 D116 -3.14133 0.00000 0.00002 -0.00017 -0.00014 -3.14147 D117 -0.00019 0.00001 0.00006 0.00013 0.00019 0.00001 D118 -3.14106 0.00001 0.00010 0.00024 0.00034 -3.14072 D119 -3.14118 0.00000 -0.00002 -0.00003 -0.00006 -3.14124 D120 0.00113 0.00000 0.00001 0.00007 0.00009 0.00122 D121 3.13913 0.00001 0.00016 0.00018 0.00034 3.13948 D122 -0.00090 0.00001 0.00007 0.00014 0.00021 -0.00069 D123 -0.00317 0.00001 0.00013 0.00008 0.00021 -0.00296 D124 3.13998 0.00000 0.00003 0.00004 0.00007 3.14005 Item Value Threshold Converged? Maximum Force 0.000249 0.000002 NO RMS Force 0.000046 0.000001 NO Maximum Displacement 0.018076 0.000006 NO RMS Displacement 0.003247 0.000004 NO Predicted change in Energy=-2.442215D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978477 7.973256 6.702157 2 9 0 -2.005258 10.817811 2.784408 3 9 0 2.377763 9.358208 -0.092218 4 8 0 1.104119 8.431347 4.457336 5 7 0 1.122380 11.237251 5.083797 6 7 0 2.146682 10.963419 5.938284 7 7 0 2.689466 12.695904 4.574637 8 7 0 -0.488765 7.370541 6.503636 9 7 0 3.761102 4.175484 12.011878 10 6 0 3.055157 11.862929 5.590461 11 6 0 1.469500 12.269195 4.283171 12 6 0 -0.098834 10.449625 5.105311 13 6 0 -0.044630 9.200657 4.167027 14 6 0 -1.346121 8.335918 4.375840 15 6 0 -1.366678 7.102997 3.448190 16 6 0 -1.469329 7.886355 5.813028 17 6 0 -2.191418 7.264593 8.066570 18 6 0 -0.869509 7.017528 7.789008 19 6 0 2.975849 4.657286 11.300420 20 6 0 0.119583 6.419197 8.703223 21 6 0 -0.123190 6.334971 10.086099 22 6 0 0.806185 5.757007 10.939504 23 6 0 2.012839 5.252728 10.423110 24 6 0 2.270496 5.338811 9.044678 25 6 0 1.331679 5.916154 8.199267 26 6 0 0.072587 9.650457 2.707333 27 6 0 1.187234 9.293340 1.940120 28 6 0 1.288507 9.720088 0.621938 29 6 0 0.315958 10.501835 0.012044 30 6 0 -0.800608 10.865978 0.763962 31 6 0 -0.899119 10.438774 2.080883 32 1 0 4.011666 11.924617 6.091471 33 1 0 0.812831 12.672099 3.525414 34 1 0 0.943966 8.000573 5.320477 35 1 0 -2.206756 8.966876 4.140706 36 1 0 -2.742445 7.056113 8.971509 37 1 0 -1.038568 6.739157 10.504635 38 1 0 0.609244 5.700264 12.004331 39 1 0 3.200841 4.951266 8.644255 40 1 0 1.529527 5.974565 7.135700 41 1 0 1.967875 8.686022 2.378155 42 1 0 0.431728 10.814598 -1.019174 43 1 0 -1.593447 11.474126 0.343460 44 1 0 -0.933418 11.094767 4.828096 45 1 0 -0.236643 10.125403 6.137102 46 1 0 -0.483342 6.484148 3.620151 47 1 0 -2.258276 6.499872 3.639011 48 1 0 -1.379300 7.408899 2.399558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938361 0.000000 3 F 8.761902 5.442085 0.000000 4 O 4.681523 4.261704 4.814528 0.000000 5 N 5.485416 3.904515 5.647824 2.875045 0.000000 6 N 5.982627 5.216008 6.244762 3.113122 1.361736 7 N 7.678237 5.364009 5.746034 4.551211 2.200607 8 N 2.569307 5.293022 7.461440 2.801773 4.423029 9 N 9.382864 12.748240 13.239463 9.068795 10.238639 10 C 7.264308 5.879966 6.247025 4.106857 2.093755 11 C 6.640112 4.052992 5.333180 3.859134 1.351445 12 C 4.120032 3.025988 5.859951 2.437296 1.453335 13 C 4.067045 2.893248 4.902446 1.412707 2.519939 14 C 2.864937 3.021078 5.905584 2.453452 3.874588 15 C 3.734106 3.827301 5.625060 2.981229 5.095358 16 C 1.753747 4.248905 7.199889 2.959317 4.298516 17 C 1.727219 6.368771 9.582612 5.024783 5.971617 18 C 2.557812 6.385773 8.839529 4.122394 5.393686 19 C 8.221536 11.631249 12.338904 8.035838 9.240005 20 C 4.002166 7.674316 9.544472 4.800585 6.108968 21 C 4.720985 8.772270 10.908384 6.130583 7.113847 22 C 6.098403 10.001077 11.710567 7.018501 8.026354 23 C 6.794114 10.269616 11.294257 6.820546 8.069430 24 C 6.322928 9.353742 9.982481 5.654018 7.197107 25 C 5.005042 8.030074 9.038293 4.514424 6.169606 26 C 5.299115 2.384553 3.638231 2.369135 3.044267 27 C 6.463186 3.637147 2.356260 2.662014 3.696715 28 C 7.630703 4.090251 1.351834 4.050324 4.715672 29 C 7.874302 3.629585 2.360041 4.966764 5.187855 30 C 6.955079 2.352807 3.620560 4.816266 4.743068 31 C 5.635484 1.364609 4.077738 3.700034 3.706955 32 H 8.052844 6.954499 6.891596 4.829819 3.136216 33 H 6.822377 3.453852 5.149577 4.351701 2.140832 34 H 4.158767 4.802749 5.761616 0.977869 3.250221 35 H 2.853746 2.303499 6.252088 3.368819 4.138499 36 H 2.459028 7.278327 10.661488 6.088110 6.894426 37 H 4.443544 8.784749 11.437834 6.635092 7.368042 38 H 6.793473 10.864248 12.760670 8.041197 8.877800 39 H 7.147597 9.790691 9.819601 5.834167 7.517345 40 H 4.950234 7.408473 8.025667 3.659287 5.663210 41 H 6.608436 4.527179 2.592795 2.265817 3.813677 42 H 8.906272 4.517316 2.601417 6.010338 6.156451 43 H 7.389685 2.560970 4.520778 5.784405 5.468329 44 H 4.175908 2.324265 6.179729 3.373844 2.076533 45 H 3.531102 3.853308 6.799127 2.736618 2.047584 46 H 4.235789 4.668547 5.497984 2.648112 5.226146 47 H 3.474538 4.408964 6.601895 3.963074 5.996583 48 H 4.624741 3.487207 4.911646 3.383374 5.302813 6 7 8 9 10 6 N 0.000000 7 N 2.270606 0.000000 8 N 4.491545 6.494743 0.000000 9 N 9.250457 11.360392 7.655749 0.000000 10 C 1.324925 1.363625 5.794379 10.041403 0.000000 11 C 2.214278 1.324897 5.723817 11.423333 2.094844 12 C 2.449524 3.619669 3.404133 10.097753 3.490051 13 C 3.323631 4.456251 3.001054 10.063680 4.326954 14 C 4.641623 5.944322 2.488881 10.084742 5.769433 15 C 5.783348 7.000128 3.190307 10.401981 6.840972 16 C 4.749689 6.477727 1.305569 8.919290 6.027740 17 C 6.085230 8.094181 2.313658 7.780781 7.402862 18 C 5.300249 7.432525 1.386277 6.881309 6.611696 19 C 8.319094 10.485110 6.509564 1.164015 9.194085 20 C 5.692448 7.940187 2.472513 5.407598 6.923951 21 C 6.616586 8.874046 3.747010 4.843526 7.801985 22 C 7.342742 9.602425 4.894620 3.518912 8.423326 23 C 7.262477 9.490170 5.109347 2.596356 8.254434 24 C 6.426603 8.618794 4.265951 3.518453 7.423707 25 C 5.590273 7.806826 2.881739 4.844382 6.718659 26 C 4.057682 4.428276 4.463749 11.408551 4.701402 27 C 4.437907 4.557941 5.227984 11.586957 4.839103 28 C 5.526831 5.142178 6.578255 12.906862 5.692015 29 C 6.219721 5.591488 7.252128 13.995991 6.361959 30 C 5.955637 5.481833 6.727495 13.859564 6.257469 31 C 4.942842 4.918474 5.398443 12.632147 5.475550 32 H 2.103696 2.154966 6.415869 9.755156 1.081538 33 H 3.243560 2.150162 6.218559 12.365470 3.153918 34 H 3.256787 5.064502 1.962020 8.206242 4.409967 35 H 5.115651 6.169841 3.329147 10.978530 6.178725 36 H 6.954931 8.980278 3.356834 7.735503 8.255251 37 H 6.988688 9.194887 4.087655 5.646329 8.195165 38 H 8.176885 10.414732 5.852614 3.501317 9.224894 39 H 6.676789 8.763715 4.903910 3.500945 7.557643 40 H 5.167528 7.285664 2.534118 5.656301 6.275997 41 H 4.230015 4.628648 4.978470 10.787457 4.646916 42 H 7.167247 6.318814 8.324753 14.999030 7.188091 43 H 6.749181 6.143203 7.483817 14.767984 7.020805 44 H 3.276703 3.969026 4.107920 11.023689 4.132796 45 H 2.534173 4.196532 2.790552 9.268037 3.762148 46 H 5.688113 7.040147 3.016655 9.683301 6.733081 47 H 6.679338 7.984132 3.477831 10.570742 7.797635 48 H 6.131047 7.016997 4.199760 11.369935 7.048734 11 12 13 14 15 11 C 0.000000 12 C 2.538980 0.000000 13 C 3.423741 1.563085 0.000000 14 C 4.838076 2.560393 1.576469 0.000000 15 C 5.952369 3.943779 2.581611 1.543065 0.000000 16 C 5.494221 2.991567 2.542927 1.510893 2.493320 17 C 7.263778 4.826219 4.854222 3.934940 4.694224 18 C 6.733636 4.424416 4.308737 3.689854 4.370032 19 C 10.461932 9.021321 8.980579 8.953299 9.300352 20 C 7.455308 5.407127 5.323585 4.954629 5.503810 21 C 8.451369 6.460589 6.576757 6.173038 6.796908 22 C 9.335703 7.541719 7.645198 7.373255 7.915352 23 C 9.339426 7.729546 7.678404 7.573516 7.968320 24 C 8.446524 6.874064 6.638158 6.622735 6.903772 25 C 7.464311 5.671974 5.379697 5.257800 5.591284 26 C 3.360419 2.533447 1.531917 2.554342 3.018262 27 C 3.798062 3.606855 2.546605 3.642427 3.687051 28 C 4.464899 4.749481 3.822920 4.790508 4.678340 29 C 4.764111 5.110396 4.368864 5.147467 5.117662 30 C 4.416700 4.417369 3.863373 4.443472 4.656773 31 C 3.716297 3.128536 2.571980 3.144621 3.635319 32 H 3.138677 4.477088 5.251378 6.672933 7.691653 33 H 1.080620 2.875169 3.632879 4.918003 5.980895 34 H 4.424175 2.670502 1.935967 2.499858 3.106473 35 H 4.943730 2.751789 2.174888 1.092744 2.158554 36 H 8.179073 5.783779 5.912726 4.970694 5.692274 37 H 8.693581 6.618412 6.871111 6.340849 7.073433 38 H 10.173850 8.405610 8.608347 8.304457 8.892664 39 H 8.693025 7.324202 6.973950 7.095781 7.245086 40 H 6.911070 5.176891 4.658182 4.632728 4.822767 41 H 4.088593 3.849540 2.741366 3.885342 3.843199 42 H 5.595327 6.158248 5.452376 6.197643 6.080098 43 H 5.053227 5.094968 4.710325 5.115624 5.366334 44 H 2.729512 1.090682 2.194221 2.825970 4.245713 45 H 3.308145 1.090276 2.184769 2.745040 4.200257 46 H 6.141658 4.251889 2.805524 2.178189 1.092167 47 H 6.899010 4.734319 3.531752 2.178534 1.093216 48 H 5.940213 4.266932 2.848805 2.183153 1.092413 16 17 18 19 20 16 C 0.000000 17 C 2.446722 0.000000 18 C 2.240344 1.373144 0.000000 19 C 7.765176 6.629968 5.717302 0.000000 20 C 3.609767 2.541800 1.473802 4.243585 0.000000 21 C 4.741099 3.036488 2.509881 3.727364 1.406548 22 C 5.999403 4.417260 3.784507 2.459082 2.431228 23 C 6.349358 5.222706 4.284968 1.432345 2.811242 24 C 5.560561 4.957218 3.775505 2.459750 2.431101 25 C 4.173904 3.774667 2.495310 3.728967 1.405774 26 C 3.890361 6.288043 5.800283 10.353832 6.811310 27 C 4.902689 7.284538 6.604468 10.597516 7.425641 28 C 6.157568 8.576821 7.957873 11.937715 8.807350 29 C 6.609040 9.035599 8.603888 12.986963 9.604327 30 C 5.900712 8.260291 8.010404 12.799469 9.146172 31 C 4.557289 6.897384 6.654959 11.551659 7.813458 32 H 6.813692 8.005941 7.126501 9.001120 7.230436 33 H 5.774493 7.673899 7.278919 11.373943 8.147949 34 H 2.465694 4.232413 3.216941 7.146036 3.824046 35 H 2.123201 4.279066 4.347216 9.833283 5.720059 36 H 3.505158 1.079820 2.215330 6.623978 2.944290 37 H 4.849000 2.747601 2.735088 4.591623 2.165358 38 H 6.887067 5.079055 4.657343 2.680319 3.413788 39 H 6.200088 5.895902 4.644206 2.681838 3.413569 40 H 3.794409 4.046742 2.696286 4.601300 2.154708 41 H 4.924652 7.188758 6.333399 9.841419 6.968584 42 H 7.672523 10.101196 9.679619 14.005621 10.674361 43 H 6.542452 8.816131 8.707556 13.689512 9.918287 44 H 3.398705 5.171122 5.039340 9.930483 6.163308 45 H 2.576408 3.965883 3.576059 8.178035 4.521929 46 H 2.783356 4.826723 4.220543 8.619162 5.119117 47 H 2.696502 4.493611 4.406712 9.459829 5.595262 48 H 3.447876 5.726726 5.427636 10.284164 6.554567 21 22 23 24 25 21 C 0.000000 22 C 1.387833 0.000000 23 C 2.418149 1.406049 0.000000 24 C 2.794034 2.430938 1.404945 0.000000 25 C 2.419129 2.794704 2.418593 1.389037 0.000000 26 C 8.091784 9.135960 9.090534 7.973898 6.759561 27 C 8.765051 9.676764 9.432353 8.202835 7.113590 28 C 10.149987 11.063038 10.795598 9.544760 8.478660 29 C 10.910646 11.923217 11.782310 10.586100 9.438791 30 C 10.387066 11.498913 11.520555 10.418806 9.183200 31 C 9.029216 10.163767 10.245356 9.195136 7.928756 32 H 8.018617 8.474547 8.201982 7.424685 6.908455 33 H 9.169400 10.138405 10.201239 9.293232 8.231457 34 H 5.159864 6.051944 5.893217 4.765956 3.575270 35 H 6.827581 8.099674 8.430212 7.566874 6.188646 36 H 2.936470 4.260687 5.288863 5.299440 4.300507 37 H 1.084646 2.134676 3.395173 3.878447 3.407364 38 H 2.149169 1.084372 2.161163 3.413202 3.879051 39 H 3.878497 3.413468 2.160221 1.084469 2.150068 40 H 3.400914 3.878077 3.400250 2.144159 1.083388 41 H 8.325406 9.122792 8.747047 7.465784 6.477828 42 H 11.987580 12.989589 12.820303 11.603725 10.477801 43 H 11.112677 12.276801 12.381859 11.326224 10.057888 44 H 7.138537 8.298626 8.608950 7.821487 6.581298 45 H 5.474927 6.575214 6.868260 6.136058 4.942665 46 H 6.477688 7.467565 7.350344 6.190389 4.958348 47 H 6.793432 7.952355 8.113062 7.146963 5.833047 48 H 7.862191 8.968599 8.974022 7.859001 6.573760 26 27 28 29 30 26 C 0.000000 27 C 1.399495 0.000000 28 C 2.414990 1.389234 0.000000 29 C 2.837015 2.436608 1.388867 0.000000 30 C 2.452886 2.794289 2.386971 1.394525 0.000000 31 C 1.399320 2.384262 2.725938 2.400101 1.387980 32 H 5.669262 5.668752 6.495485 7.255481 7.256793 33 H 3.216758 3.750913 4.167830 4.159411 3.672993 34 H 3.210910 3.627291 5.015148 5.901709 5.658260 35 H 2.777994 4.058119 5.016564 5.076026 4.121437 36 H 7.341317 8.359905 9.646796 10.074664 9.254709 37 H 8.396920 9.210264 10.581537 11.228845 10.581493 38 H 10.115642 10.701991 12.090461 12.921148 12.450629 39 H 8.192400 8.237333 9.526608 10.660509 10.634587 40 H 5.936775 6.174584 7.517721 8.527332 8.363880 41 H 2.151885 1.081717 2.148286 3.409471 3.875864 42 H 3.920594 3.412101 2.150644 1.083805 2.168148 43 H 3.418967 3.877801 3.385241 2.168182 1.084094 44 H 2.756032 4.010326 4.951611 5.010676 4.072735 45 H 3.476278 4.509369 5.736496 6.161445 5.453177 46 H 3.341828 3.674900 4.753950 5.458858 5.240125 47 H 4.028292 4.749867 5.661465 5.983083 5.427116 48 H 2.688361 3.217032 3.952052 4.259151 3.868003 31 32 33 34 35 31 C 0.000000 32 H 6.512169 0.000000 33 H 3.163096 4.168444 0.000000 34 H 4.453847 5.040172 5.006256 0.000000 35 H 2.849433 7.156989 4.819249 3.500379 0.000000 36 H 7.894364 8.809936 8.592976 5.273677 5.222512 37 H 9.201424 8.477610 9.345426 5.691846 6.843025 38 H 11.099705 9.234769 10.979069 7.076536 8.968679 39 H 9.486847 7.470058 9.566420 5.043735 8.102419 40 H 7.167890 6.531045 7.642301 2.782557 5.646567 41 H 3.373450 5.334257 4.305710 3.189904 4.540156 42 H 3.394518 8.037995 4.924310 6.955020 6.082766 43 H 2.138384 8.041136 4.165351 6.578354 4.591463 44 H 2.824656 5.170940 2.689673 3.652539 2.573289 45 H 4.121891 4.613825 3.795782 2.564296 3.034654 46 H 4.263952 7.477381 6.322956 2.688468 3.066770 47 H 4.448598 8.646074 6.894997 3.915838 2.518027 48 H 3.084197 7.942571 5.811562 3.778811 2.478624 36 37 38 39 40 36 H 0.000000 37 H 2.313901 0.000000 38 H 4.719126 2.458388 0.000000 39 H 6.313488 4.962878 4.309000 0.000000 40 H 4.773855 4.304583 4.962432 2.473090 0.000000 41 H 8.265352 8.880803 10.169754 7.398149 5.493485 42 H 11.136218 12.311343 13.992841 11.637376 9.546363 43 H 9.761264 11.223962 13.197168 11.594659 9.280768 44 H 6.062275 7.155801 9.109270 8.330532 6.132503 45 H 4.871700 5.584362 7.397416 6.698792 4.620174 46 H 5.836757 6.911543 8.491330 6.415961 4.082940 47 H 5.383248 6.977230 8.879224 7.566545 5.181721 48 H 6.721099 8.139837 9.956174 8.124894 5.740177 41 42 43 44 45 41 H 0.000000 42 H 4.293301 0.000000 43 H 4.959488 2.528454 0.000000 44 H 4.496862 6.011047 4.548793 0.000000 45 H 4.589270 7.220387 6.101332 1.771625 0.000000 46 H 3.521259 6.411980 6.071979 4.787433 4.433356 47 H 4.922333 6.895772 6.003821 4.927700 4.844784 48 H 3.582608 5.154254 4.560643 4.436466 4.759653 46 47 48 46 H 0.000000 47 H 1.775104 0.000000 48 H 1.774191 1.770643 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): 0.2272041 0.0712875 0.0647812 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 3103.2502872740 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.003955 0.000806 -0.000338 Rot= 1.000000 -0.000010 -0.000047 0.000089 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 41114412. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1660 1469. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3700. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1406 617. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954683 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000021271 -0.000125325 -0.000027125 2 9 0.000051372 0.000004894 0.000012762 3 9 0.000038361 -0.000015045 -0.000012831 4 8 0.000025375 -0.000105782 0.000293652 5 7 0.000171898 0.000058529 0.000024025 6 7 -0.000001394 -0.000074675 0.000029458 7 7 0.000041064 0.000077775 -0.000066424 8 7 0.000090372 -0.000039756 -0.000028915 9 7 -0.000068924 -0.000156791 0.000124765 10 6 -0.000069533 -0.000019455 0.000020546 11 6 -0.000021275 0.000044425 -0.000037555 12 6 -0.000067681 0.000010278 0.000008501 13 6 -0.000004438 -0.000002649 -0.000029344 14 6 -0.000115269 -0.000018229 -0.000024311 15 6 0.000018590 -0.000031828 -0.000027744 16 6 -0.000040146 0.000178898 0.000027566 17 6 0.000010327 0.000106829 0.000058639 18 6 -0.000040627 -0.000053653 -0.000051468 19 6 0.000165288 0.000285612 -0.000250299 20 6 -0.000032425 -0.000011133 0.000008661 21 6 -0.000056024 0.000044141 0.000067983 22 6 -0.000048304 -0.000011753 0.000071275 23 6 -0.000136632 -0.000089913 0.000088080 24 6 0.000102413 -0.000055871 -0.000063950 25 6 0.000083456 -0.000006705 -0.000023889 26 6 -0.000046567 0.000047343 -0.000019259 27 6 0.000008167 0.000020623 -0.000005449 28 6 -0.000019102 0.000009414 0.000024101 29 6 -0.000048189 0.000025089 0.000000625 30 6 -0.000014524 0.000025833 -0.000041977 31 6 -0.000006753 -0.000034090 -0.000016847 32 1 -0.000036583 -0.000012419 -0.000015529 33 1 0.000023198 -0.000023062 0.000052855 34 1 0.000032077 0.000023710 -0.000156586 35 1 0.000029695 -0.000065693 0.000037778 36 1 0.000015678 0.000026179 -0.000030415 37 1 0.000046275 -0.000026169 -0.000011684 38 1 -0.000018399 0.000007238 -0.000039662 39 1 -0.000032446 0.000006459 -0.000007265 40 1 0.000002206 -0.000015915 0.000040995 41 1 -0.000018207 -0.000002618 -0.000020823 42 1 -0.000009241 -0.000003546 0.000022297 43 1 0.000034980 -0.000017816 0.000007409 44 1 0.000010276 -0.000052081 0.000009459 45 1 -0.000024889 0.000008678 -0.000056104 46 1 -0.000044439 0.000017845 -0.000011404 47 1 0.000051550 0.000053304 -0.000011411 48 1 -0.000009334 -0.000011129 0.000056838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000293652 RMS 0.000067078 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 0.000267318 RMS 0.000040811 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= -3.77D-08 DEPred=-2.44D-06 R= 1.55D-02 Trust test= 1.55D-02 RLast= 1.82D-02 DXMaxT set to 1.14D-01 ITU= -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00229 0.00248 0.00395 0.00668 0.00890 Eigenvalues --- 0.00997 0.01102 0.01147 0.01514 0.01520 Eigenvalues --- 0.01639 0.01693 0.01738 0.01875 0.02001 Eigenvalues --- 0.02021 0.02045 0.02085 0.02093 0.02117 Eigenvalues --- 0.02129 0.02129 0.02133 0.02151 0.02161 Eigenvalues --- 0.02166 0.02171 0.02188 0.02194 0.02205 Eigenvalues --- 0.02218 0.02225 0.02293 0.02378 0.02437 Eigenvalues --- 0.02496 0.02893 0.04177 0.04364 0.04425 Eigenvalues --- 0.05034 0.05406 0.05525 0.05563 0.05863 Eigenvalues --- 0.06174 0.07042 0.07909 0.09668 0.12725 Eigenvalues --- 0.15652 0.15973 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16019 0.16066 0.16503 0.17774 Eigenvalues --- 0.18321 0.19116 0.20514 0.21999 0.22187 Eigenvalues --- 0.22298 0.22650 0.22929 0.23284 0.23652 Eigenvalues --- 0.23835 0.24254 0.24555 0.24778 0.24995 Eigenvalues --- 0.24999 0.25005 0.25047 0.25109 0.25387 Eigenvalues --- 0.26564 0.26656 0.28240 0.28754 0.29037 Eigenvalues --- 0.29751 0.31650 0.32253 0.34235 0.34343 Eigenvalues --- 0.34504 0.34654 0.34828 0.34957 0.35068 Eigenvalues --- 0.35350 0.35362 0.35388 0.35441 0.35459 Eigenvalues --- 0.35580 0.35655 0.35797 0.35930 0.36171 Eigenvalues --- 0.36413 0.38180 0.40685 0.41140 0.41859 Eigenvalues --- 0.42328 0.42417 0.43707 0.44768 0.45219 Eigenvalues --- 0.45805 0.46081 0.46251 0.46399 0.46551 Eigenvalues --- 0.47239 0.47521 0.47821 0.49110 0.50612 Eigenvalues --- 0.51445 0.52577 0.53476 0.53817 0.58361 Eigenvalues --- 0.61650 0.63711 1.25530 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10457074D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50693 0.53976 -0.02605 -0.01507 -0.00557 Iteration 1 RMS(Cart)= 0.00152690 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31410 -0.00002 -0.00007 -0.00006 -0.00014 3.31397 R2 3.26397 -0.00003 -0.00007 0.00007 -0.00001 3.26396 R3 2.57874 -0.00003 -0.00009 0.00010 0.00001 2.57874 R4 2.55460 0.00004 0.00028 -0.00029 -0.00001 2.55458 R5 2.66963 0.00012 0.00035 -0.00035 0.00000 2.66963 R6 1.84790 -0.00015 0.00005 -0.00015 -0.00010 1.84780 R7 2.57331 -0.00004 -0.00005 -0.00001 -0.00006 2.57324 R8 2.55386 0.00003 -0.00013 0.00018 0.00006 2.55392 R9 2.74640 0.00011 0.00022 -0.00013 0.00010 2.74650 R10 2.50375 -0.00001 0.00001 0.00000 0.00001 2.50376 R11 2.57688 0.00006 0.00002 0.00001 0.00003 2.57691 R12 2.50369 -0.00001 0.00013 -0.00016 -0.00003 2.50366 R13 2.46717 0.00005 0.00000 0.00008 0.00009 2.46726 R14 2.61968 0.00000 -0.00001 0.00001 0.00000 2.61968 R15 2.19967 0.00009 0.00003 0.00000 0.00002 2.19969 R16 2.04381 -0.00004 -0.00002 -0.00003 -0.00005 2.04376 R17 2.04208 -0.00006 -0.00002 -0.00004 -0.00006 2.04201 R18 2.95380 0.00000 -0.00006 0.00005 -0.00001 2.95379 R19 2.06109 -0.00004 0.00000 -0.00006 -0.00006 2.06103 R20 2.06032 -0.00005 -0.00002 -0.00003 -0.00005 2.06027 R21 2.97910 0.00002 -0.00010 0.00019 0.00009 2.97918 R22 2.89490 0.00006 -0.00002 0.00011 0.00010 2.89500 R23 2.91597 -0.00002 0.00002 -0.00005 -0.00004 2.91593 R24 2.85517 -0.00006 -0.00005 -0.00004 -0.00008 2.85509 R25 2.06499 -0.00007 0.00000 -0.00010 -0.00010 2.06489 R26 2.06390 -0.00005 0.00001 -0.00007 -0.00006 2.06384 R27 2.06588 -0.00007 -0.00001 -0.00008 -0.00009 2.06579 R28 2.06436 -0.00006 -0.00007 0.00001 -0.00005 2.06431 R29 2.59487 0.00001 0.00002 -0.00001 0.00001 2.59487 R30 2.04056 -0.00004 -0.00002 -0.00003 -0.00004 2.04052 R31 2.78508 0.00002 0.00001 0.00002 0.00003 2.78511 R32 2.70674 -0.00007 0.00001 -0.00008 -0.00007 2.70667 R33 2.65799 0.00004 -0.00001 0.00004 0.00004 2.65803 R34 2.65653 0.00009 -0.00005 0.00014 0.00009 2.65662 R35 2.62262 -0.00003 0.00008 -0.00013 -0.00005 2.62257 R36 2.04968 -0.00005 -0.00002 -0.00003 -0.00006 2.04963 R37 2.65705 0.00006 -0.00005 0.00012 0.00007 2.65712 R38 2.04917 -0.00004 -0.00004 0.00000 -0.00003 2.04913 R39 2.65496 0.00003 -0.00001 0.00004 0.00003 2.65499 R40 2.62490 -0.00004 0.00007 -0.00013 -0.00006 2.62484 R41 2.04935 -0.00003 -0.00005 0.00003 -0.00002 2.04933 R42 2.04731 -0.00004 0.00000 -0.00004 -0.00005 2.04726 R43 2.64466 0.00000 0.00003 -0.00005 -0.00002 2.64464 R44 2.64433 -0.00002 -0.00003 0.00004 0.00001 2.64434 R45 2.62527 0.00000 -0.00006 0.00008 0.00001 2.62529 R46 2.04415 -0.00002 -0.00002 0.00000 -0.00002 2.04413 R47 2.62458 0.00002 -0.00005 0.00008 0.00002 2.62460 R48 2.63527 -0.00005 0.00004 -0.00009 -0.00005 2.63522 R49 2.04809 -0.00002 -0.00002 -0.00001 -0.00003 2.04807 R50 2.62290 0.00001 0.00003 -0.00004 -0.00001 2.62289 R51 2.04864 -0.00004 -0.00001 -0.00003 -0.00004 2.04860 A1 1.55883 -0.00001 -0.00010 0.00013 0.00003 1.55886 A2 1.86304 0.00005 0.00037 -0.00040 -0.00003 1.86301 A3 1.90932 0.00005 0.00016 -0.00010 0.00006 1.90938 A4 2.11040 -0.00004 -0.00006 0.00014 0.00009 2.11048 A5 2.26324 0.00000 -0.00011 -0.00002 -0.00013 2.26311 A6 1.78699 -0.00006 -0.00024 0.00015 -0.00010 1.78689 A7 1.78655 -0.00007 -0.00025 0.00017 -0.00008 1.78647 A8 1.96578 -0.00005 -0.00001 -0.00008 -0.00009 1.96569 A9 2.01130 0.00008 0.00028 -0.00017 0.00011 2.01142 A10 2.12178 -0.00005 -0.00015 0.00005 -0.00009 2.12169 A11 2.15007 -0.00003 -0.00014 0.00012 -0.00002 2.15006 A12 1.93062 0.00001 0.00005 -0.00004 0.00001 1.93062 A13 2.14604 -0.00002 0.00003 -0.00006 -0.00003 2.14601 A14 2.20649 0.00001 -0.00009 0.00011 0.00002 2.20651 A15 1.97688 0.00006 0.00022 -0.00008 0.00013 1.97701 A16 1.89511 0.00001 -0.00017 0.00028 0.00011 1.89522 A17 1.85603 0.00000 -0.00016 0.00026 0.00010 1.85612 A18 1.92474 -0.00003 0.00011 -0.00013 -0.00002 1.92472 A19 1.91224 -0.00004 -0.00016 -0.00002 -0.00018 1.91205 A20 1.89622 0.00000 0.00016 -0.00030 -0.00014 1.89608 A21 1.91768 -0.00001 -0.00026 0.00018 -0.00009 1.91760 A22 1.92345 -0.00004 0.00033 -0.00055 -0.00022 1.92323 A23 1.86867 0.00007 0.00034 -0.00012 0.00022 1.86889 A24 1.90727 0.00001 -0.00031 0.00032 0.00001 1.90727 A25 1.91773 -0.00004 0.00001 0.00004 0.00005 1.91778 A26 1.92884 0.00001 -0.00010 0.00013 0.00002 1.92886 A27 1.94943 0.00001 0.00027 -0.00035 -0.00008 1.94935 A28 1.93535 -0.00010 0.00006 -0.00044 -0.00038 1.93497 A29 1.88072 0.00005 -0.00015 0.00042 0.00027 1.88099 A30 1.91030 0.00007 -0.00016 0.00029 0.00013 1.91043 A31 1.89811 -0.00003 0.00007 -0.00005 0.00002 1.89813 A32 1.88837 0.00000 -0.00008 0.00014 0.00005 1.88842 A33 1.92550 0.00002 0.00012 -0.00006 0.00005 1.92555 A34 1.92489 -0.00002 -0.00005 -0.00002 -0.00006 1.92483 A35 1.93210 -0.00001 -0.00006 0.00008 0.00001 1.93211 A36 1.89604 0.00000 -0.00003 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2.09903 -0.00001 0.00000 -0.00005 -0.00005 2.09898 A56 2.09179 0.00004 0.00002 0.00008 0.00009 2.09188 A57 2.09570 0.00002 0.00002 0.00001 0.00003 2.09573 A58 2.09799 -0.00009 -0.00005 -0.00010 -0.00014 2.09785 A59 2.08949 0.00006 0.00003 0.00008 0.00011 2.08960 A60 2.09285 -0.00005 -0.00004 -0.00005 -0.00009 2.09276 A61 2.09174 0.00004 0.00003 0.00006 0.00009 2.09183 A62 2.09859 0.00001 0.00001 -0.00001 0.00000 2.09859 A63 2.10983 0.00001 0.00004 -0.00004 0.00000 2.10983 A64 2.08300 0.00001 0.00001 0.00003 0.00004 2.08303 A65 2.09033 -0.00002 -0.00005 0.00001 -0.00004 2.09030 A66 2.10410 0.00007 0.00009 -0.00004 0.00005 2.10415 A67 2.13987 -0.00005 -0.00011 0.00010 0.00000 2.13987 A68 2.03914 -0.00002 0.00001 -0.00006 -0.00004 2.03910 A69 2.09421 0.00000 -0.00006 0.00007 0.00001 2.09422 A70 2.08985 0.00001 0.00009 -0.00011 -0.00001 2.08983 A71 2.09912 -0.00001 -0.00003 0.00004 0.00000 2.09913 A72 2.06892 -0.00002 -0.00010 0.00009 -0.00001 2.06890 A73 2.07478 0.00001 -0.00002 0.00004 0.00002 2.07480 A74 2.13949 0.00000 0.00012 -0.00013 -0.00001 2.13948 A75 2.06108 0.00000 -0.00009 0.00011 0.00002 2.06109 A76 2.10071 0.00001 0.00014 -0.00014 0.00000 2.10070 A77 2.12140 -0.00001 -0.00005 0.00003 -0.00001 2.12139 A78 2.08065 -0.00001 0.00002 -0.00006 -0.00004 2.08061 A79 2.12105 0.00000 -0.00007 0.00006 0.00000 2.12105 A80 2.08149 0.00002 0.00004 0.00000 0.00004 2.08153 A81 2.08124 -0.00005 -0.00009 0.00004 -0.00004 2.08119 A82 2.05014 0.00001 0.00009 -0.00011 -0.00002 2.05012 A83 2.15181 0.00004 -0.00001 0.00007 0.00006 2.15187 A84 3.14365 -0.00025 -0.00192 -0.00358 -0.00550 3.13815 A85 3.13858 0.00027 0.00329 0.00182 0.00511 3.14369 D1 -0.00066 0.00006 0.00161 -0.00092 0.00068 0.00003 D2 3.11406 0.00004 0.00035 0.00037 0.00072 3.11478 D3 0.00775 -0.00007 -0.00166 0.00091 -0.00075 0.00700 D4 -3.11254 -0.00003 -0.00082 0.00057 -0.00024 -3.11278 D5 1.25291 0.00002 0.00088 0.00050 0.00139 1.25430 D6 -0.84975 0.00004 0.00123 0.00034 0.00157 -0.84818 D7 -2.94832 0.00001 0.00096 0.00058 0.00154 -2.94678 D8 0.00082 0.00001 0.00011 -0.00009 0.00001 0.00084 D9 3.12133 0.00001 -0.00016 0.00083 0.00067 3.12200 D10 -0.00186 0.00000 -0.00011 0.00021 0.00010 -0.00176 D11 -3.13397 0.00001 0.00036 -0.00035 0.00002 -3.13395 D12 -3.11995 -0.00001 0.00018 -0.00082 -0.00064 -3.12059 D13 0.03113 0.00000 0.00065 -0.00138 -0.00073 0.03041 D14 -1.55424 0.00002 0.00005 0.00106 0.00111 -1.55313 D15 2.58464 0.00001 -0.00011 0.00108 0.00097 2.58561 D16 0.54699 0.00000 -0.00013 0.00116 0.00103 0.54802 D17 1.56150 0.00003 -0.00027 0.00220 0.00193 1.56343 D18 -0.58280 0.00002 -0.00043 0.00222 0.00179 -0.58101 D19 -2.62044 0.00001 -0.00045 0.00229 0.00184 -2.61860 D20 0.00045 -0.00001 -0.00007 -0.00005 -0.00012 0.00033 D21 3.13418 0.00000 0.00001 0.00006 0.00007 3.13426 D22 -0.00152 0.00001 0.00000 0.00017 0.00018 -0.00135 D23 -3.13512 0.00000 -0.00007 0.00006 -0.00002 -3.13513 D24 0.00197 0.00000 0.00007 -0.00022 -0.00016 0.00181 D25 3.13367 -0.00001 -0.00043 0.00036 -0.00007 3.13360 D26 -0.00666 -0.00004 -0.00109 0.00066 -0.00042 -0.00708 D27 -3.12092 -0.00002 0.00020 -0.00066 -0.00047 -3.12138 D28 0.01298 -0.00001 -0.00024 0.00006 -0.00018 0.01281 D29 3.14121 0.00001 0.00044 -0.00033 0.00011 3.14133 D30 0.92580 0.00002 -0.00140 0.00134 -0.00005 0.92575 D31 3.03822 -0.00003 -0.00135 0.00097 -0.00037 3.03785 D32 -1.12587 -0.00003 -0.00167 0.00136 -0.00031 -1.12617 D33 3.05362 0.00006 -0.00138 0.00155 0.00017 3.05379 D34 -1.11714 0.00000 -0.00133 0.00118 -0.00015 -1.11730 D35 1.00196 0.00000 -0.00165 0.00157 -0.00008 1.00187 D36 -1.14320 0.00002 -0.00122 0.00109 -0.00013 -1.14333 D37 0.96922 -0.00003 -0.00117 0.00072 -0.00045 0.96876 D38 3.08832 -0.00004 -0.00149 0.00110 -0.00039 3.08793 D39 -1.05721 -0.00004 -0.00076 0.00107 0.00031 -1.05690 D40 1.07860 -0.00001 -0.00074 0.00089 0.00015 1.07875 D41 -3.14092 -0.00004 -0.00090 0.00107 0.00016 -3.14076 D42 3.11707 0.00000 -0.00045 0.00100 0.00055 3.11761 D43 -1.03031 0.00002 -0.00043 0.00082 0.00039 -1.02992 D44 1.03335 -0.00001 -0.00059 0.00099 0.00040 1.03376 D45 1.00470 0.00003 -0.00020 0.00066 0.00046 1.00517 D46 3.14051 0.00005 -0.00018 0.00048 0.00031 3.14082 D47 -1.07901 0.00002 -0.00034 0.00065 0.00032 -1.07869 D48 -0.01186 0.00001 0.00098 -0.00036 0.00062 -0.01124 D49 -3.13986 0.00001 0.00130 -0.00086 0.00044 -3.13943 D50 2.07007 0.00002 0.00087 -0.00019 0.00068 2.07075 D51 -1.05794 0.00002 0.00120 -0.00070 0.00050 -1.05744 D52 -2.10699 0.00001 0.00042 0.00031 0.00074 -2.10625 D53 1.04819 0.00001 0.00075 -0.00019 0.00056 1.04875 D54 1.00863 -0.00004 -0.00058 0.00080 0.00022 1.00885 D55 3.10327 -0.00004 -0.00057 0.00078 0.00021 3.10348 D56 -1.09014 -0.00005 -0.00067 0.00082 0.00016 -1.08998 D57 -1.14146 0.00003 -0.00072 0.00138 0.00066 -1.14080 D58 0.95317 0.00004 -0.00071 0.00136 0.00066 0.95383 D59 3.04295 0.00002 -0.00081 0.00141 0.00061 3.04356 D60 3.08204 0.00001 -0.00057 0.00108 0.00051 3.08255 D61 -1.10651 0.00002 -0.00056 0.00106 0.00050 -1.10601 D62 0.98327 0.00000 -0.00066 0.00111 0.00045 0.98372 D63 2.35923 0.00002 0.00169 -0.00227 -0.00058 2.35865 D64 -0.81211 0.00000 0.00030 -0.00084 -0.00053 -0.81265 D65 -1.76555 0.00001 0.00196 -0.00280 -0.00085 -1.76640 D66 1.34630 -0.00001 0.00057 -0.00137 -0.00080 1.34549 D67 0.30021 0.00002 0.00190 -0.00262 -0.00072 0.29949 D68 -2.87113 0.00000 0.00051 -0.00118 -0.00067 -2.87181 D69 -0.01320 0.00006 0.00145 -0.00076 0.00069 -0.01251 D70 -3.14036 0.00004 0.00071 -0.00033 0.00038 -3.13998 D71 3.10488 0.00001 0.00051 -0.00038 0.00013 3.10501 D72 -0.02227 -0.00001 -0.00023 0.00004 -0.00019 -0.02246 D73 2.87971 -0.00001 -0.00065 0.00047 -0.00018 2.87953 D74 -0.26435 -0.00001 -0.00052 0.00038 -0.00014 -0.26450 D75 -0.27706 0.00001 0.00013 0.00003 0.00015 -0.27691 D76 2.86207 0.00002 0.00025 -0.00006 0.00019 2.86225 D77 3.12911 0.00000 0.00011 -0.00010 0.00001 3.12913 D78 -0.03087 0.00000 0.00014 -0.00008 0.00007 -0.03080 D79 -0.01005 0.00000 -0.00001 -0.00001 -0.00002 -0.01007 D80 3.11316 0.00000 0.00002 0.00001 0.00004 3.11319 D81 -3.13213 0.00000 -0.00013 0.00010 -0.00003 -3.13215 D82 0.00138 -0.00001 -0.00014 0.00004 -0.00009 0.00128 D83 0.00706 0.00000 -0.00001 0.00001 0.00000 0.00707 D84 3.14057 0.00000 -0.00002 -0.00005 -0.00006 3.14050 D85 0.00599 0.00001 0.00008 0.00001 0.00009 0.00608 D86 3.13851 0.00000 -0.00002 0.00003 0.00001 3.13852 D87 -3.11745 0.00000 0.00005 -0.00001 0.00004 -3.11741 D88 0.01508 0.00000 -0.00005 0.00001 -0.00004 0.01503 D89 3.13988 -0.00002 -0.00029 0.00008 -0.00021 3.13967 D90 0.00118 -0.00001 -0.00014 -0.00001 -0.00015 0.00103 D91 0.00732 -0.00001 -0.00019 0.00006 -0.00012 0.00719 D92 -3.13138 0.00000 -0.00004 -0.00003 -0.00007 -3.13145 D93 3.14038 0.00001 0.00027 -0.00008 0.00019 3.14057 D94 0.00204 0.00001 0.00018 -0.00002 0.00016 0.00219 D95 -0.00412 0.00001 0.00013 0.00001 0.00014 -0.00398 D96 3.14073 0.00001 0.00003 0.00007 0.00010 3.14083 D97 -0.00007 0.00000 -0.00005 -0.00001 -0.00006 -0.00014 D98 -3.13355 0.00000 -0.00004 0.00005 0.00000 -3.13354 D99 3.13825 0.00000 0.00004 -0.00007 -0.00003 3.13823 D100 0.00478 0.00000 0.00005 -0.00001 0.00004 0.00482 D101 -3.12916 0.00000 0.00017 -0.00027 -0.00010 -3.12926 D102 0.01109 0.00001 0.00032 -0.00033 -0.00001 0.01109 D103 -0.00039 0.00000 -0.00014 0.00020 0.00007 -0.00032 D104 3.13986 0.00001 0.00001 0.00015 0.00016 3.14002 D105 -0.01079 0.00002 -0.00006 0.00047 0.00041 -0.01038 D106 3.12936 0.00000 -0.00008 0.00015 0.00007 3.12943 D107 -3.13927 0.00002 0.00026 -0.00002 0.00024 -3.13903 D108 0.00088 0.00000 0.00023 -0.00034 -0.00011 0.00077 D109 3.14146 0.00000 0.00002 -0.00002 0.00000 3.14146 D110 -0.00027 0.00000 -0.00007 0.00007 0.00000 -0.00027 D111 0.00122 -0.00001 -0.00013 0.00003 -0.00010 0.00112 D112 -3.14051 -0.00001 -0.00022 0.00012 -0.00010 -3.14061 D113 -3.14126 0.00000 0.00010 -0.00013 -0.00003 -3.14129 D114 -0.00001 0.00000 -0.00003 0.00001 -0.00001 -0.00003 D115 0.00046 0.00000 0.00019 -0.00023 -0.00003 0.00043 D116 -3.14147 0.00000 0.00006 -0.00008 -0.00002 -3.14149 D117 0.00001 0.00000 -0.00010 0.00010 0.00000 0.00000 D118 -3.14072 -0.00001 -0.00016 0.00010 -0.00006 -3.14078 D119 -3.14124 0.00000 0.00003 -0.00005 -0.00002 -3.14126 D120 0.00122 0.00000 -0.00003 -0.00005 -0.00007 0.00115 D121 3.13948 -0.00002 -0.00014 -0.00013 -0.00026 3.13921 D122 -0.00069 0.00000 -0.00011 0.00019 0.00007 -0.00062 D123 -0.00296 -0.00001 -0.00008 -0.00013 -0.00021 -0.00317 D124 3.14005 0.00001 -0.00006 0.00018 0.00013 3.14018 Item Value Threshold Converged? Maximum Force 0.000267 0.000002 NO RMS Force 0.000041 0.000001 NO Maximum Displacement 0.007931 0.000006 NO RMS Displacement 0.001527 0.000004 NO Predicted change in Energy=-1.901983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978375 7.973609 6.702143 2 9 0 -2.004509 10.818938 2.784535 3 9 0 2.377362 9.357121 -0.092620 4 8 0 1.103582 8.430698 4.457430 5 7 0 1.121971 11.236481 5.084645 6 7 0 2.146358 10.961600 5.938638 7 7 0 2.688464 12.696573 4.577727 8 7 0 -0.488887 7.370206 6.502748 9 7 0 3.756906 4.174034 12.014882 10 6 0 3.054410 11.862095 5.592243 11 6 0 1.468630 12.269922 4.285701 12 6 0 -0.099360 10.448920 5.105307 13 6 0 -0.044968 9.200171 4.166756 14 6 0 -1.346486 8.335295 4.375185 15 6 0 -1.366368 7.102212 3.447768 16 6 0 -1.469672 7.886144 5.812457 17 6 0 -2.190698 7.266102 8.066794 18 6 0 -0.869121 7.018065 7.788508 19 6 0 2.977242 4.658695 11.299210 20 6 0 0.120208 6.419856 8.702570 21 6 0 -0.121869 6.336717 10.085654 22 6 0 0.807695 5.758893 10.938906 23 6 0 2.013871 5.253779 10.422113 24 6 0 2.270839 5.338690 9.043462 25 6 0 1.331816 5.915888 8.198228 26 6 0 0.072540 9.650238 2.707114 27 6 0 1.186918 9.292610 1.939769 28 6 0 1.288357 9.719517 0.621644 29 6 0 0.316208 10.501930 0.011940 30 6 0 -0.800105 10.866561 0.763949 31 6 0 -0.898768 10.439152 2.080785 32 1 0 4.010902 11.923258 6.093294 33 1 0 0.811751 12.673788 3.528688 34 1 0 0.942457 7.998793 5.319763 35 1 0 -2.207240 8.965886 4.139741 36 1 0 -2.741283 7.058514 8.972182 37 1 0 -1.036805 6.741575 10.504428 38 1 0 0.611285 5.702992 12.003858 39 1 0 3.200748 4.950421 8.642756 40 1 0 1.529072 5.973411 7.134528 41 1 0 1.967184 8.684700 2.377631 42 1 0 0.432097 10.814805 -1.019215 43 1 0 -1.592570 11.475265 0.343604 44 1 0 -0.933822 11.094131 4.828009 45 1 0 -0.237763 10.124299 6.136862 46 1 0 -0.483160 6.483418 3.620387 47 1 0 -2.258040 6.499147 3.638157 48 1 0 -1.378368 7.407894 2.399093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938822 0.000000 3 F 8.761668 5.442033 0.000000 4 O 4.680816 4.261748 4.814948 0.000000 5 N 5.484111 3.903809 5.649078 2.875092 0.000000 6 N 5.981130 5.215210 6.245302 3.112366 1.361702 7 N 7.676757 5.363305 5.749858 4.552363 2.200621 8 N 2.569320 5.293012 7.460704 2.800702 4.421986 9 N 9.382216 12.749430 13.242324 9.070524 10.239591 10 C 7.262692 5.879121 6.249076 4.107069 2.093649 11 C 6.638776 4.052351 5.336656 3.860361 1.351475 12 C 4.118953 3.025308 5.860429 2.437219 1.453385 13 C 4.066635 2.893224 4.902509 1.412709 2.520085 14 C 2.865068 3.021861 5.905290 2.453303 3.874725 15 C 3.734817 3.828989 5.624453 2.980762 5.095427 16 C 1.753675 4.249193 7.199540 2.958763 4.297800 17 C 1.727216 6.368640 9.582044 5.023552 5.969162 18 C 2.557774 6.385569 8.838722 4.121064 5.391693 19 C 8.221378 11.630397 12.337295 8.034212 9.237430 20 C 4.002134 7.673948 9.543460 4.799138 6.106782 21 C 4.720931 8.771601 10.907165 6.128899 7.110901 22 C 6.098315 10.000315 11.709213 7.016810 8.023410 23 C 6.793981 10.268932 11.292881 6.819010 8.067018 24 C 6.322881 9.353389 9.981339 5.652849 7.195560 25 C 5.005021 8.029884 9.037334 4.513306 6.168237 26 C 5.299002 2.384531 3.638218 2.369373 3.044688 27 C 6.462943 3.637102 2.356252 2.662414 3.697715 28 C 7.630574 4.090206 1.351827 4.050734 4.716698 29 C 7.874358 3.629532 2.360059 4.967126 5.188560 30 C 6.955299 2.352791 3.620555 4.816560 4.743378 31 C 5.635656 1.364612 4.077684 3.700234 3.707060 32 H 8.051113 6.953602 6.893406 4.829756 3.136074 33 H 6.821111 3.453340 5.154152 4.353336 2.140815 34 H 4.157467 4.802625 5.761762 0.977815 3.251174 35 H 2.853974 2.304665 6.251761 3.368812 4.139092 36 H 2.459001 7.278090 10.660898 6.086777 6.891522 37 H 4.443532 8.783968 11.436566 6.633294 7.364682 38 H 6.793346 10.863296 12.759172 8.039361 8.874448 39 H 7.147532 9.790452 9.818542 5.833301 7.516384 40 H 4.950235 7.408627 8.025008 3.658709 5.662831 41 H 6.607996 4.527128 2.592785 2.266250 3.814957 42 H 8.906351 4.517254 2.601438 6.010698 6.157178 43 H 7.390065 2.560976 4.520751 5.784650 5.468383 44 H 4.174953 2.323336 6.180108 3.373754 2.076634 45 H 3.529301 3.852534 6.799551 2.736418 2.047678 46 H 4.236035 4.670106 5.497925 2.647696 5.226099 47 H 3.475764 4.410617 6.601035 3.962651 5.996594 48 H 4.625613 3.489390 4.910563 3.382744 5.303015 6 7 8 9 10 6 N 0.000000 7 N 2.270703 0.000000 8 N 4.490083 6.493955 0.000000 9 N 9.251252 11.361625 7.656755 0.000000 10 C 1.324930 1.363640 5.793189 10.042414 0.000000 11 C 2.214322 1.324879 5.723145 11.424528 2.094772 12 C 2.449598 3.619703 3.403389 10.098872 3.490048 13 C 3.323268 4.457059 3.000449 10.065256 4.327123 14 C 4.641316 5.944963 2.488654 10.085914 5.769526 15 C 5.782607 7.001096 3.189780 10.402768 6.840945 16 C 4.748686 6.477259 1.305616 8.920031 6.026939 17 C 6.082417 8.091342 2.313706 7.779606 7.399845 18 C 5.297791 7.430409 1.386275 6.881197 6.609258 19 C 8.315811 10.481851 6.509408 1.164027 9.190451 20 C 5.689643 7.937723 2.472525 5.407467 6.921101 21 C 6.613028 8.870344 3.747001 4.841901 7.798031 22 C 7.339131 9.598609 4.894583 3.516724 8.419240 23 C 7.259361 9.487208 5.109255 2.596331 8.251073 24 C 6.424371 8.617172 4.265955 3.520533 7.421571 25 C 5.588241 7.805525 2.881780 4.845819 6.716835 26 C 4.057479 4.429718 4.463249 11.410430 4.701896 27 C 4.438130 4.560748 5.227307 11.589329 4.840489 28 C 5.527148 5.145265 6.577632 12.909376 5.693543 29 C 6.219847 5.593788 7.251653 13.998260 6.362985 30 C 5.955509 5.483061 6.727197 13.861449 6.257859 31 C 4.942547 4.919237 5.398165 12.633815 5.475647 32 H 2.103624 2.154949 6.414518 9.756034 1.081513 33 H 3.243551 2.150128 6.218093 12.366699 3.153826 34 H 3.257393 5.066389 1.960439 8.208199 4.411315 35 H 5.115927 6.170718 3.329074 10.979560 6.179218 36 H 6.951654 8.976697 3.356864 7.733350 8.251571 37 H 6.984810 9.190507 4.087644 5.643881 8.190685 38 H 8.172901 10.410201 5.852537 3.497537 9.220208 39 H 6.675198 8.762977 4.903917 3.504757 7.556341 40 H 5.166548 7.285762 2.534234 5.658521 6.275499 41 H 4.230502 4.632040 4.977627 10.790080 4.648831 42 H 7.167423 6.321234 8.324266 15.001396 7.189208 43 H 6.748914 6.143829 7.483627 14.769685 7.020845 44 H 3.276975 3.968805 4.107351 11.024600 4.132773 45 H 2.534639 4.196463 2.789617 9.268988 3.762306 46 H 5.687070 7.041236 3.015698 9.683954 6.732963 47 H 6.678654 7.984910 3.477719 10.571435 7.797550 48 H 6.130326 7.018240 4.199117 11.370677 7.048804 11 12 13 14 15 11 C 0.000000 12 C 2.538975 0.000000 13 C 3.424690 1.563078 0.000000 14 C 4.838819 2.560432 1.576516 0.000000 15 C 5.953534 3.943754 2.581564 1.543046 0.000000 16 C 5.493825 2.990926 2.542593 1.510848 2.493386 17 C 7.261237 4.824358 4.853357 3.934951 4.694867 18 C 6.731771 4.422993 4.307888 3.689680 4.369937 19 C 10.459254 9.019791 8.979458 8.952884 9.299616 20 C 7.453204 5.405726 5.322692 4.954428 5.503495 21 C 8.448199 6.458683 6.575610 6.172800 6.796785 22 C 9.332495 7.539892 7.644046 7.372976 7.915061 23 C 9.336975 7.728109 7.677390 7.573181 7.967697 24 C 8.445224 6.873236 6.637489 6.622499 6.902975 25 C 7.463266 5.671227 5.379109 5.257612 5.590566 26 C 3.362105 2.533530 1.531967 2.554441 3.018520 27 C 3.800940 3.607242 2.546675 3.642230 3.686621 28 C 4.467928 4.749844 3.822995 4.790359 4.678122 29 C 4.766435 5.110567 4.368927 5.147501 5.118014 30 C 4.418067 4.417336 3.863442 4.443745 4.657667 31 C 3.717250 3.128399 2.572027 3.144986 3.636270 32 H 3.138585 4.477058 5.251365 6.672854 7.691315 33 H 1.080586 2.875046 3.634159 4.919051 5.982742 34 H 4.425911 2.671048 1.935909 2.498943 3.104656 35 H 4.944691 2.752247 2.175095 1.092692 2.158512 36 H 8.175894 5.781637 5.911762 4.970715 5.693105 37 H 8.689787 6.616171 6.869827 6.340620 7.073551 38 H 10.170033 8.403503 8.607038 8.304128 8.892446 39 H 8.692483 7.323780 6.973495 7.095553 7.244077 40 H 6.911260 5.176843 4.658031 4.632634 4.821821 41 H 4.091834 3.850103 2.741429 3.884934 3.842138 42 H 5.597669 6.158416 5.452424 6.197651 6.080441 43 H 5.053964 5.094789 4.710373 5.116015 5.367550 44 H 2.729168 1.090650 2.194175 2.826042 4.245889 45 H 3.307911 1.090248 2.184606 2.744687 4.199760 46 H 6.142944 4.251764 2.805580 2.178188 1.092135 47 H 6.899944 4.734251 3.531662 2.178436 1.093167 48 H 5.941718 4.267001 2.848657 2.183124 1.092385 16 17 18 19 20 16 C 0.000000 17 C 2.446705 0.000000 18 C 2.240313 1.373147 0.000000 19 C 7.765046 6.629833 5.717182 0.000000 20 C 3.609775 2.541777 1.473817 4.243450 0.000000 21 C 4.741046 3.036380 2.509881 3.727327 1.406568 22 C 5.999340 4.417133 3.784473 2.459104 2.431195 23 C 6.349280 5.222583 4.284883 1.432309 2.811143 24 C 5.560606 4.957228 3.775521 2.459633 2.431119 25 C 4.173985 3.774713 2.495353 3.728813 1.405823 26 C 3.890193 6.287489 5.799623 10.352628 6.810516 27 C 4.902380 7.283918 6.603680 10.596110 7.424693 28 C 6.157314 8.576323 7.957165 11.936275 8.806458 29 C 6.608911 9.035255 8.603332 12.985645 9.603583 30 C 5.900732 8.260060 8.010001 12.798347 9.145593 31 C 4.557319 6.897074 6.654533 11.550606 7.812880 32 H 6.812772 8.002727 7.123854 8.996882 7.227258 33 H 5.774256 7.671517 7.277266 11.371547 8.146101 34 H 2.464509 4.230800 3.215329 7.144956 3.822632 35 H 2.123165 4.279169 4.347191 9.833044 5.720026 36 H 3.505114 1.079798 2.215335 6.623875 2.944266 37 H 4.848918 2.747482 2.735103 4.591584 2.165381 38 H 6.886943 5.078868 4.657274 2.680455 3.413731 39 H 6.200153 5.895914 4.644214 2.681754 3.413582 40 H 3.794586 4.046833 2.696353 4.601115 2.154754 41 H 4.924195 7.187974 6.332447 9.839894 6.967474 42 H 7.672387 10.100887 9.679069 14.004251 10.673610 43 H 6.542571 8.816034 8.707272 13.688466 9.917816 44 H 3.398154 5.169455 5.038160 9.929134 6.162147 45 H 2.575302 3.963317 3.574246 8.176730 4.520387 46 H 2.783167 4.826885 4.219958 8.617907 5.118269 47 H 2.696825 4.495062 4.407242 9.459766 5.595590 48 H 3.447914 5.727375 5.427438 10.283069 6.554065 21 22 23 24 25 21 C 0.000000 22 C 1.387807 0.000000 23 C 2.418128 1.406085 0.000000 24 C 2.794149 2.431063 1.404963 0.000000 25 C 2.419230 2.794757 2.418523 1.389008 0.000000 26 C 8.090740 9.134846 9.089490 7.973160 6.758956 27 C 8.763884 9.675506 9.431127 8.201879 7.112774 28 C 10.148870 11.061802 10.794368 9.543791 8.477860 29 C 10.909658 11.922103 11.781208 10.585274 9.438144 30 C 10.386225 11.497958 11.519632 10.418177 9.182742 31 C 9.028370 10.162831 10.244477 9.194563 7.928337 32 H 8.014249 8.469940 8.198095 7.422120 6.906283 33 H 9.166456 10.135439 10.199065 9.292219 8.230692 34 H 5.158391 6.050626 5.892114 4.765153 3.574305 35 H 6.827532 8.099585 8.430048 7.566784 6.188596 36 H 2.936348 4.260547 5.288748 5.299456 4.300551 37 H 1.084615 2.134622 3.395134 3.878532 3.407446 38 H 2.149100 1.084355 2.161240 3.413324 3.879087 39 H 3.878602 3.413596 2.160281 1.084458 2.150032 40 H 3.400992 3.878105 3.400165 2.144090 1.083364 41 H 8.324109 9.121414 8.745690 7.464670 6.476833 42 H 11.986587 12.988455 12.819166 11.602857 10.477125 43 H 11.111938 12.275935 12.381019 11.325679 10.057526 44 H 7.136882 8.297030 8.607706 7.820806 6.580706 45 H 5.472857 6.573383 6.866964 6.135427 4.942017 46 H 6.477016 7.466724 7.349194 6.189076 4.957102 47 H 6.794102 7.952838 8.113090 7.146658 5.832795 48 H 7.861897 8.968081 8.973090 7.857860 6.572758 26 27 28 29 30 26 C 0.000000 27 C 1.399484 0.000000 28 C 2.414994 1.389242 0.000000 29 C 2.837026 2.436620 1.388878 0.000000 30 C 2.452925 2.794304 2.386972 1.394500 0.000000 31 C 1.399325 2.384225 2.725891 2.400048 1.387973 32 H 5.669527 5.669829 6.496744 7.256294 7.257019 33 H 3.219203 3.754700 4.172022 4.162937 3.675314 34 H 3.210913 3.627407 5.015263 5.901768 5.658273 35 H 2.778156 4.057946 5.016389 5.076018 4.121718 36 H 7.340688 8.359232 9.646264 10.074289 9.254430 37 H 8.395777 9.209023 10.580356 11.227788 10.580571 38 H 10.114369 10.700589 12.089074 12.919868 12.449499 39 H 8.191814 8.236513 9.525742 10.659776 10.634056 40 H 5.936542 6.174112 7.517240 8.527003 8.363746 41 H 2.151859 1.081708 2.148288 3.409478 3.875871 42 H 3.920590 3.412099 2.150641 1.083790 2.168104 43 H 3.418990 3.877793 3.385218 2.168137 1.084072 44 H 2.756045 4.010604 4.951883 5.010768 4.072622 45 H 3.476233 4.509658 5.736769 6.161507 5.453016 46 H 3.342398 3.674942 4.754269 5.459700 5.241339 47 H 4.028377 4.749284 5.661013 5.983183 5.427795 48 H 2.688516 3.216183 3.951500 4.259478 3.869169 31 32 33 34 35 31 C 0.000000 32 H 6.512116 0.000000 33 H 3.164790 4.168341 0.000000 34 H 4.453811 5.041343 5.008055 0.000000 35 H 2.849896 7.157353 4.820397 3.499758 0.000000 36 H 7.893980 8.806005 8.589934 5.272022 5.222620 37 H 9.200483 8.472738 9.341802 5.690240 6.843006 38 H 11.098597 9.229512 10.975459 7.075133 8.968551 39 H 9.486393 7.468371 9.566159 5.043286 8.102311 40 H 7.167814 6.530262 7.642753 2.782024 5.646563 41 H 3.373410 5.335841 4.309615 3.190090 4.539814 42 H 3.394454 8.038924 4.927816 6.955073 6.082715 43 H 2.138385 8.041053 4.166770 6.578326 4.591890 44 H 2.824441 5.170947 2.688973 3.652857 2.573855 45 H 4.121629 4.614034 3.795253 2.564829 3.034675 46 H 4.265083 7.476880 6.325021 2.686377 3.066729 47 H 4.449345 8.645711 6.896506 3.914066 2.517731 48 H 3.085428 7.942284 5.813970 3.776996 2.478755 36 37 38 39 40 36 H 0.000000 37 H 2.313758 0.000000 38 H 4.718921 2.458281 0.000000 39 H 6.313502 4.962954 4.309140 0.000000 40 H 4.773924 4.304652 4.962443 2.473007 0.000000 41 H 8.264517 8.879444 10.168250 7.397183 5.492822 42 H 11.135891 12.310290 13.991540 11.636585 9.545992 43 H 9.761125 11.223147 13.196122 11.594197 9.280716 44 H 6.060304 7.153816 9.107390 8.330194 6.132507 45 H 4.868848 5.581839 7.395301 6.698647 4.620272 46 H 5.837085 6.911092 8.490552 6.414472 4.081467 47 H 5.385001 6.978242 8.879856 7.565906 5.181044 48 H 6.721986 8.139847 9.955748 8.123473 5.738927 41 42 43 44 45 41 H 0.000000 42 H 4.293297 0.000000 43 H 4.959472 2.528392 0.000000 44 H 4.497282 6.011139 4.548527 0.000000 45 H 4.589777 7.220454 6.101020 1.771488 0.000000 46 H 3.520550 6.412840 6.073437 4.787497 4.432706 47 H 4.921187 6.895858 6.004888 4.927797 4.844252 48 H 3.580979 5.154577 4.562283 4.436846 4.759282 46 47 48 46 H 0.000000 47 H 1.775038 0.000000 48 H 1.774151 1.770571 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): 0.2272210 0.0712911 0.0647949 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3103.3216048089 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.000053 0.000083 0.000007 Rot= 1.000000 -0.000002 0.000015 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40936908. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3267 382. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 3308 3023. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954809 A.U. after 8 cycles NFock= 8 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 -0.000014507 -0.000064735 -0.000013425 2 9 0.000034937 -0.000015286 0.000009394 3 9 0.000042662 -0.000015287 -0.000018875 4 8 0.000045712 -0.000062825 0.000154801 5 7 0.000086748 0.000058178 -0.000013949 6 7 -0.000000837 -0.000025514 0.000022081 7 7 0.000035993 0.000063814 -0.000030718 8 7 0.000022066 -0.000036102 0.000006470 9 7 0.000123201 -0.000017197 -0.000031773 10 6 -0.000023060 -0.000036261 0.000018793 11 6 -0.000027206 0.000001547 -0.000024636 12 6 -0.000052119 -0.000009553 0.000014913 13 6 0.000003201 0.000010173 -0.000039969 14 6 -0.000085156 -0.000018371 -0.000031005 15 6 0.000011873 -0.000018912 -0.000018839 16 6 -0.000028073 0.000101525 0.000018438 17 6 0.000009897 0.000056619 0.000011373 18 6 -0.000009908 -0.000031587 -0.000013604 19 6 -0.000230414 0.000021842 0.000091455 20 6 -0.000009714 -0.000007206 -0.000006853 21 6 -0.000032895 0.000016371 0.000020164 22 6 0.000001569 -0.000010897 0.000089569 23 6 0.000079508 0.000001713 -0.000093617 24 6 0.000046999 -0.000013169 -0.000027448 25 6 0.000028067 -0.000003527 -0.000025364 26 6 -0.000049837 0.000034078 -0.000003578 27 6 0.000008457 0.000014651 -0.000010574 28 6 -0.000028509 0.000013880 0.000033756 29 6 -0.000027391 0.000007898 -0.000004964 30 6 -0.000008121 0.000016463 -0.000027480 31 6 -0.000003210 -0.000010313 0.000013779 32 1 -0.000017840 -0.000006545 -0.000009082 33 1 0.000005858 -0.000014870 0.000033728 34 1 0.000039989 0.000011785 -0.000073195 35 1 0.000013610 -0.000027409 0.000023149 36 1 0.000008491 0.000015854 -0.000020706 37 1 0.000028915 -0.000020082 -0.000005562 38 1 -0.000004841 0.000005313 -0.000026710 39 1 -0.000023086 0.000009329 -0.000002656 40 1 -0.000003936 -0.000010159 0.000021930 41 1 -0.000009033 -0.000004340 -0.000014338 42 1 -0.000006071 -0.000000820 0.000011938 43 1 0.000022064 -0.000009929 0.000004374 44 1 0.000017346 -0.000024044 -0.000000649 45 1 -0.000010021 0.000013775 -0.000034287 46 1 -0.000029156 0.000010104 -0.000010371 47 1 0.000025690 0.000032051 -0.000006004 48 1 -0.000007912 -0.000002021 0.000040125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230414 RMS 0.000040112 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 0.000222200 RMS 0.000025028 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.25D-06 DEPred=-1.90D-06 R= 6.59D-01 TightC=F SS= 1.41D+00 RLast= 9.57D-03 DXNew= 1.9231D-01 2.8705D-02 Trust test= 6.59D-01 RLast= 9.57D-03 DXMaxT set to 1.14D-01 ITU= 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00223 0.00242 0.00348 0.00710 0.00886 Eigenvalues --- 0.00953 0.01102 0.01180 0.01479 0.01538 Eigenvalues --- 0.01646 0.01737 0.01844 0.01883 0.02014 Eigenvalues --- 0.02021 0.02085 0.02093 0.02117 0.02127 Eigenvalues --- 0.02129 0.02130 0.02132 0.02161 0.02163 Eigenvalues --- 0.02168 0.02188 0.02194 0.02204 0.02217 Eigenvalues --- 0.02225 0.02290 0.02354 0.02433 0.02488 Eigenvalues --- 0.02611 0.03146 0.04340 0.04411 0.05021 Eigenvalues --- 0.05362 0.05520 0.05563 0.05861 0.05984 Eigenvalues --- 0.07034 0.07371 0.08069 0.09642 0.12722 Eigenvalues --- 0.15628 0.15975 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16033 0.16078 0.16651 0.17468 Eigenvalues --- 0.18299 0.19083 0.20482 0.21973 0.22097 Eigenvalues --- 0.22332 0.22692 0.22965 0.23216 0.23646 Eigenvalues --- 0.23869 0.24214 0.24580 0.24664 0.24996 Eigenvalues --- 0.25000 0.25004 0.25107 0.25165 0.25448 Eigenvalues --- 0.26627 0.27480 0.28232 0.28740 0.29059 Eigenvalues --- 0.29778 0.31800 0.32278 0.34319 0.34417 Eigenvalues --- 0.34500 0.34650 0.34853 0.34908 0.35148 Eigenvalues --- 0.35343 0.35385 0.35408 0.35454 0.35476 Eigenvalues --- 0.35584 0.35669 0.35800 0.35928 0.36031 Eigenvalues --- 0.36825 0.38230 0.40677 0.41169 0.41861 Eigenvalues --- 0.42278 0.42411 0.44487 0.44771 0.45046 Eigenvalues --- 0.45814 0.46082 0.46226 0.46395 0.46616 Eigenvalues --- 0.47261 0.47503 0.47674 0.49005 0.50655 Eigenvalues --- 0.51426 0.52573 0.52748 0.54119 0.58452 Eigenvalues --- 0.61922 0.63722 1.25711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.95325204D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.52361 0.24423 0.25152 -0.01410 -0.00526 Iteration 1 RMS(Cart)= 0.00110023 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000115 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 3.31397 -0.00001 0.00003 -0.00013 -0.00010 3.31387 R2 3.26396 -0.00002 -0.00003 0.00002 -0.00001 3.26395 R3 2.57874 -0.00003 -0.00005 0.00005 0.00000 2.57874 R4 2.55458 0.00005 0.00014 -0.00016 -0.00002 2.55456 R5 2.66963 0.00011 0.00017 -0.00012 0.00005 2.66968 R6 1.84780 -0.00008 0.00006 -0.00017 -0.00011 1.84770 R7 2.57324 -0.00002 0.00001 -0.00005 -0.00004 2.57320 R8 2.55392 0.00000 -0.00009 0.00014 0.00005 2.55397 R9 2.74650 0.00007 0.00006 0.00001 0.00008 2.74658 R10 2.50376 -0.00001 0.00000 0.00000 0.00000 2.50375 R11 2.57691 0.00005 0.00000 0.00005 0.00004 2.57695 R12 2.50366 0.00002 0.00008 -0.00011 -0.00002 2.50363 R13 2.46726 0.00004 -0.00004 0.00012 0.00008 2.46734 R14 2.61968 0.00000 0.00000 -0.00001 -0.00001 2.61967 R15 2.19969 0.00007 0.00000 0.00002 0.00003 2.19972 R16 2.04376 -0.00002 0.00001 -0.00006 -0.00004 2.04372 R17 2.04201 -0.00003 0.00002 -0.00008 -0.00006 2.04195 R18 2.95379 0.00000 -0.00002 0.00001 0.00000 2.95378 R19 2.06103 -0.00003 0.00003 -0.00009 -0.00006 2.06097 R20 2.06027 -0.00004 0.00001 -0.00007 -0.00006 2.06021 R21 2.97918 0.00006 -0.00008 0.00025 0.00016 2.97935 R22 2.89500 0.00001 -0.00005 0.00012 0.00007 2.89507 R23 2.91593 -0.00002 0.00002 -0.00007 -0.00005 2.91589 R24 2.85509 -0.00001 0.00002 -0.00008 -0.00005 2.85504 R25 2.06489 -0.00003 0.00004 -0.00012 -0.00008 2.06481 R26 2.06384 -0.00003 0.00003 -0.00010 -0.00006 2.06377 R27 2.06579 -0.00004 0.00004 -0.00012 -0.00009 2.06570 R28 2.06431 -0.00004 -0.00001 -0.00005 -0.00006 2.06425 R29 2.59487 0.00000 0.00000 0.00000 0.00000 2.59487 R30 2.04052 -0.00002 0.00001 -0.00006 -0.00004 2.04048 R31 2.78511 0.00002 -0.00001 0.00004 0.00003 2.78514 R32 2.70667 -0.00004 0.00004 -0.00011 -0.00007 2.70660 R33 2.65803 0.00003 -0.00002 0.00006 0.00004 2.65807 R34 2.65662 0.00003 -0.00006 0.00014 0.00008 2.65670 R35 2.62257 0.00000 0.00006 -0.00010 -0.00004 2.62254 R36 2.04963 -0.00003 0.00001 -0.00007 -0.00006 2.04956 R37 2.65712 0.00001 -0.00005 0.00010 0.00005 2.65717 R38 2.04913 -0.00003 0.00000 -0.00003 -0.00004 2.04910 R39 2.65499 0.00002 -0.00002 0.00006 0.00004 2.65503 R40 2.62484 0.00000 0.00006 -0.00010 -0.00004 2.62480 R41 2.04933 -0.00002 -0.00001 -0.00001 -0.00003 2.04930 R42 2.04726 -0.00002 0.00002 -0.00006 -0.00005 2.04721 R43 2.64464 0.00001 0.00002 -0.00003 -0.00001 2.64463 R44 2.64434 -0.00004 -0.00002 -0.00001 -0.00003 2.64431 R45 2.62529 -0.00001 -0.00004 0.00005 0.00002 2.62530 R46 2.04413 -0.00001 0.00000 -0.00002 -0.00002 2.04411 R47 2.62460 0.00002 -0.00004 0.00007 0.00004 2.62463 R48 2.63522 -0.00002 0.00004 -0.00009 -0.00005 2.63518 R49 2.04807 -0.00001 0.00000 -0.00003 -0.00002 2.04804 R50 2.62289 0.00001 0.00002 -0.00002 0.00000 2.62289 R51 2.04860 -0.00002 0.00001 -0.00006 -0.00004 2.04855 A1 1.55886 -0.00001 -0.00006 0.00008 0.00002 1.55888 A2 1.86301 0.00006 0.00018 -0.00007 0.00011 1.86312 A3 1.90938 0.00003 0.00005 -0.00001 0.00003 1.90941 A4 2.11048 -0.00003 -0.00007 0.00012 0.00005 2.11053 A5 2.26311 0.00000 0.00001 -0.00009 -0.00007 2.26303 A6 1.78689 -0.00002 -0.00006 0.00002 -0.00005 1.78685 A7 1.78647 -0.00004 -0.00008 0.00003 -0.00004 1.78642 A8 1.96569 -0.00002 0.00004 -0.00010 -0.00006 1.96563 A9 2.01142 0.00003 0.00007 -0.00002 0.00006 2.01147 A10 2.12169 -0.00002 -0.00002 -0.00004 -0.00006 2.12163 A11 2.15006 -0.00001 -0.00005 0.00006 0.00000 2.15006 A12 1.93062 0.00000 0.00002 -0.00002 0.00000 1.93062 A13 2.14601 -0.00002 0.00003 -0.00009 -0.00006 2.14595 A14 2.20651 0.00001 -0.00005 0.00011 0.00006 2.20657 A15 1.97701 0.00003 0.00003 0.00006 0.00009 1.97710 A16 1.89522 0.00000 -0.00013 0.00019 0.00006 1.89528 A17 1.85612 0.00000 -0.00012 0.00025 0.00012 1.85625 A18 1.92472 -0.00001 0.00006 -0.00013 -0.00007 1.92464 A19 1.91205 -0.00001 0.00002 -0.00011 -0.00009 1.91196 A20 1.89608 0.00000 0.00014 -0.00026 -0.00012 1.89596 A21 1.91760 -0.00001 -0.00008 0.00007 -0.00001 1.91759 A22 1.92323 0.00001 0.00026 -0.00028 -0.00002 1.92321 A23 1.86889 0.00004 0.00005 0.00024 0.00029 1.86918 A24 1.90727 0.00001 -0.00015 0.00013 -0.00002 1.90726 A25 1.91778 -0.00002 -0.00003 -0.00009 -0.00012 1.91766 A26 1.92886 -0.00002 -0.00006 -0.00007 -0.00012 1.92874 A27 1.94935 0.00000 0.00016 -0.00022 -0.00006 1.94929 A28 1.93497 0.00000 0.00022 -0.00039 -0.00017 1.93479 A29 1.88099 0.00001 -0.00020 0.00036 0.00016 1.88115 A30 1.91043 0.00002 -0.00013 0.00029 0.00015 1.91059 A31 1.89813 -0.00001 0.00002 -0.00006 -0.00004 1.89808 A32 1.88842 -0.00001 -0.00007 0.00003 -0.00004 1.88838 A33 1.92555 0.00002 0.00003 0.00005 0.00008 1.92563 A34 1.92483 -0.00001 0.00001 -0.00008 -0.00007 1.92476 A35 1.93211 -0.00001 -0.00004 0.00001 -0.00003 1.93208 A36 1.89604 0.00000 -0.00001 0.00003 0.00002 1.89606 A37 1.89564 0.00000 0.00002 0.00000 0.00002 1.89566 A38 1.88873 0.00000 -0.00001 -0.00002 -0.00002 1.88871 A39 1.97986 0.00001 0.00002 0.00002 0.00003 1.97989 A40 2.13879 -0.00002 -0.00022 0.00040 0.00018 2.13896 A41 2.16420 0.00001 0.00019 -0.00041 -0.00022 2.16398 A42 1.93134 0.00002 0.00009 -0.00011 -0.00002 1.93132 A43 2.10446 -0.00002 -0.00008 0.00005 -0.00002 2.10444 A44 2.24714 0.00000 -0.00002 0.00004 0.00002 2.24716 A45 1.98894 -0.00001 -0.00009 0.00013 0.00004 1.98898 A46 2.08773 0.00002 0.00005 -0.00003 0.00002 2.08775 A47 2.20643 -0.00001 0.00004 -0.00010 -0.00005 2.20637 A48 2.11567 -0.00002 -0.00001 -0.00003 -0.00004 2.11563 A49 2.09618 0.00002 0.00005 -0.00005 0.00000 2.09618 A50 2.07134 0.00000 -0.00004 0.00008 0.00004 2.07138 A51 2.11051 0.00001 0.00003 -0.00004 -0.00001 2.11050 A52 2.09760 0.00001 -0.00003 0.00007 0.00004 2.09764 A53 2.07493 -0.00001 0.00000 -0.00004 -0.00003 2.07490 A54 2.09229 -0.00002 0.00001 -0.00007 -0.00006 2.09223 A55 2.09898 0.00000 0.00002 -0.00005 -0.00003 2.09895 A56 2.09188 0.00002 -0.00003 0.00012 0.00009 2.09197 A57 2.09573 -0.00006 -0.00001 -0.00008 -0.00009 2.09564 A58 2.09785 0.00003 0.00004 -0.00005 -0.00001 2.09784 A59 2.08960 0.00003 -0.00003 0.00013 0.00010 2.08970 A60 2.09276 -0.00002 0.00002 -0.00008 -0.00006 2.09270 A61 2.09183 0.00002 -0.00002 0.00010 0.00008 2.09190 A62 2.09859 0.00000 0.00000 -0.00002 -0.00001 2.09857 A63 2.10983 0.00000 0.00002 -0.00003 -0.00001 2.10982 A64 2.08303 0.00001 -0.00001 0.00003 0.00002 2.08306 A65 2.09030 0.00000 -0.00001 0.00000 -0.00001 2.09028 A66 2.10415 0.00006 0.00002 0.00012 0.00013 2.10428 A67 2.13987 -0.00005 -0.00005 -0.00006 -0.00010 2.13976 A68 2.03910 -0.00001 0.00002 -0.00005 -0.00003 2.03907 A69 2.09422 0.00000 -0.00003 0.00004 0.00001 2.09423 A70 2.08983 0.00001 0.00005 -0.00005 0.00000 2.08983 A71 2.09913 -0.00001 -0.00002 0.00001 -0.00001 2.09912 A72 2.06890 -0.00001 -0.00004 0.00004 -0.00001 2.06890 A73 2.07480 0.00001 -0.00002 0.00004 0.00003 2.07483 A74 2.13948 0.00000 0.00006 -0.00008 -0.00002 2.13946 A75 2.06109 0.00000 -0.00005 0.00008 0.00003 2.06112 A76 2.10070 0.00001 0.00007 -0.00008 -0.00002 2.10069 A77 2.12139 0.00000 -0.00002 0.00001 -0.00001 2.12138 A78 2.08061 -0.00001 0.00003 -0.00007 -0.00004 2.08057 A79 2.12105 0.00000 -0.00003 0.00003 0.00000 2.12105 A80 2.08153 0.00001 0.00000 0.00004 0.00004 2.08157 A81 2.08119 -0.00004 -0.00002 -0.00007 -0.00009 2.08110 A82 2.05012 0.00003 0.00005 -0.00002 0.00003 2.05015 A83 2.15187 0.00002 -0.00003 0.00009 0.00006 2.15193 A84 3.13815 0.00022 0.00172 0.00203 0.00375 3.14190 A85 3.14369 -0.00006 -0.00089 0.00115 0.00026 3.14395 D1 0.00003 0.00003 0.00044 0.00073 0.00116 0.00119 D2 3.11478 0.00002 -0.00019 0.00086 0.00067 3.11545 D3 0.00700 -0.00004 -0.00043 -0.00076 -0.00118 0.00582 D4 -3.11278 -0.00001 -0.00027 -0.00017 -0.00044 -3.11323 D5 1.25430 0.00001 -0.00023 0.00103 0.00080 1.25510 D6 -0.84818 0.00000 -0.00016 0.00100 0.00084 -0.84734 D7 -2.94678 0.00000 -0.00028 0.00110 0.00082 -2.94596 D8 0.00084 0.00000 0.00004 -0.00012 -0.00008 0.00076 D9 3.12200 0.00000 -0.00041 0.00091 0.00050 3.12250 D10 -0.00176 0.00000 -0.00010 0.00019 0.00009 -0.00168 D11 -3.13395 0.00001 0.00017 -0.00009 0.00008 -3.13388 D12 -3.12059 0.00000 0.00040 -0.00096 -0.00056 -3.12115 D13 0.03041 0.00000 0.00068 -0.00124 -0.00057 0.02984 D14 -1.55313 0.00001 -0.00052 0.00143 0.00091 -1.55222 D15 2.58561 0.00001 -0.00053 0.00142 0.00090 2.58651 D16 0.54802 0.00001 -0.00056 0.00150 0.00094 0.54896 D17 1.56343 0.00001 -0.00108 0.00270 0.00162 1.56505 D18 -0.58101 0.00001 -0.00108 0.00269 0.00160 -0.57941 D19 -2.61860 0.00001 -0.00112 0.00277 0.00165 -2.61695 D20 0.00033 0.00000 0.00003 0.00002 0.00004 0.00038 D21 3.13426 0.00000 -0.00003 0.00010 0.00007 3.13433 D22 -0.00135 0.00000 -0.00009 0.00009 0.00000 -0.00134 D23 -3.13513 0.00000 -0.00003 0.00000 -0.00002 -3.13515 D24 0.00181 0.00000 0.00011 -0.00016 -0.00005 0.00176 D25 3.13360 -0.00001 -0.00017 0.00013 -0.00005 3.13355 D26 -0.00708 -0.00002 -0.00032 -0.00049 -0.00081 -0.00788 D27 -3.12138 0.00000 0.00033 -0.00064 -0.00031 -3.12169 D28 0.01281 -0.00001 -0.00002 -0.00012 -0.00014 0.01267 D29 3.14133 0.00001 0.00016 0.00010 0.00026 3.14159 D30 0.92575 0.00000 -0.00060 0.00080 0.00021 0.92595 D31 3.03785 0.00002 -0.00042 0.00058 0.00016 3.03801 D32 -1.12617 -0.00002 -0.00059 0.00052 -0.00007 -1.12624 D33 3.05379 0.00001 -0.00069 0.00100 0.00030 3.05410 D34 -1.11730 0.00002 -0.00051 0.00077 0.00026 -1.11703 D35 1.00187 -0.00001 -0.00069 0.00072 0.00002 1.00190 D36 -1.14333 0.00000 -0.00048 0.00053 0.00005 -1.14328 D37 0.96876 0.00001 -0.00030 0.00031 0.00001 0.96877 D38 3.08793 -0.00003 -0.00047 0.00025 -0.00023 3.08771 D39 -1.05690 -0.00002 -0.00050 0.00057 0.00008 -1.05683 D40 1.07875 0.00000 -0.00040 0.00051 0.00011 1.07886 D41 -3.14076 -0.00002 -0.00049 0.00055 0.00006 -3.14070 D42 3.11761 -0.00002 -0.00047 0.00058 0.00011 3.11772 D43 -1.02992 0.00000 -0.00037 0.00052 0.00015 -1.02978 D44 1.03376 -0.00001 -0.00046 0.00055 0.00009 1.03385 D45 1.00517 0.00002 -0.00031 0.00066 0.00035 1.00551 D46 3.14082 0.00004 -0.00021 0.00059 0.00038 3.14120 D47 -1.07869 0.00002 -0.00030 0.00063 0.00033 -1.07836 D48 -0.01124 0.00001 0.00019 -0.00022 -0.00003 -0.01127 D49 -3.13943 0.00001 0.00043 -0.00061 -0.00018 -3.13961 D50 2.07075 0.00000 0.00011 -0.00004 0.00006 2.07081 D51 -1.05744 0.00001 0.00035 -0.00043 -0.00009 -1.05753 D52 -2.10625 -0.00001 -0.00013 0.00001 -0.00011 -2.10636 D53 1.04875 -0.00001 0.00011 -0.00038 -0.00026 1.04848 D54 1.00885 0.00000 -0.00036 0.00066 0.00031 1.00916 D55 3.10348 0.00001 -0.00035 0.00068 0.00034 3.10381 D56 -1.08998 -0.00001 -0.00037 0.00062 0.00025 -1.08974 D57 -1.14080 0.00000 -0.00065 0.00111 0.00046 -1.14034 D58 0.95383 0.00000 -0.00064 0.00113 0.00048 0.95431 D59 3.04356 -0.00001 -0.00067 0.00106 0.00039 3.04395 D60 3.08255 0.00001 -0.00050 0.00094 0.00044 3.08299 D61 -1.10601 0.00001 -0.00049 0.00096 0.00047 -1.10554 D62 0.98372 0.00000 -0.00051 0.00090 0.00038 0.98410 D63 2.35865 0.00001 0.00112 -0.00159 -0.00047 2.35818 D64 -0.81265 -0.00001 0.00042 -0.00143 -0.00101 -0.81365 D65 -1.76640 0.00001 0.00138 -0.00193 -0.00055 -1.76694 D66 1.34549 -0.00001 0.00068 -0.00177 -0.00109 1.34440 D67 0.29949 0.00001 0.00129 -0.00182 -0.00054 0.29895 D68 -2.87181 -0.00001 0.00059 -0.00167 -0.00108 -2.87289 D69 -0.01251 0.00003 0.00035 0.00066 0.00101 -0.01150 D70 -3.13998 0.00002 0.00015 0.00043 0.00058 -3.13940 D71 3.10501 0.00001 0.00018 0.00001 0.00019 3.10520 D72 -0.02246 -0.00001 -0.00002 -0.00022 -0.00024 -0.02270 D73 2.87953 -0.00001 -0.00022 0.00004 -0.00018 2.87935 D74 -0.26450 0.00000 -0.00017 0.00005 -0.00012 -0.26462 D75 -0.27691 0.00001 -0.00001 0.00029 0.00027 -0.27663 D76 2.86225 0.00001 0.00003 0.00030 0.00033 2.86258 D77 3.12913 0.00000 0.00005 0.00000 0.00005 3.12918 D78 -0.03080 0.00000 0.00004 0.00006 0.00010 -0.03070 D79 -0.01007 0.00000 0.00001 -0.00001 0.00000 -0.01007 D80 3.11319 0.00000 0.00000 0.00004 0.00004 3.11323 D81 -3.13215 0.00000 -0.00005 -0.00002 -0.00007 -3.13222 D82 0.00128 -0.00001 -0.00003 -0.00010 -0.00013 0.00116 D83 0.00707 0.00000 -0.00001 0.00000 -0.00001 0.00705 D84 3.14050 0.00000 0.00001 -0.00008 -0.00007 3.14043 D85 0.00608 0.00000 -0.00001 0.00003 0.00002 0.00611 D86 3.13852 0.00000 -0.00001 0.00003 0.00002 3.13854 D87 -3.11741 0.00000 0.00000 -0.00002 -0.00002 -3.11743 D88 0.01503 0.00000 0.00000 -0.00002 -0.00003 0.01500 D89 3.13967 0.00000 -0.00004 0.00000 -0.00003 3.13964 D90 0.00103 0.00000 0.00000 -0.00003 -0.00003 0.00100 D91 0.00719 0.00000 -0.00003 0.00000 -0.00003 0.00717 D92 -3.13145 0.00000 0.00001 -0.00003 -0.00002 -3.13147 D93 3.14057 0.00000 0.00004 -0.00002 0.00002 3.14059 D94 0.00219 0.00000 0.00001 0.00004 0.00005 0.00225 D95 -0.00398 0.00000 0.00000 0.00002 0.00002 -0.00397 D96 3.14083 0.00000 -0.00003 0.00008 0.00005 3.14088 D97 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D98 -3.13354 0.00000 -0.00002 0.00008 0.00006 -3.13348 D99 3.13823 0.00000 0.00003 -0.00006 -0.00003 3.13820 D100 0.00482 0.00000 0.00001 0.00002 0.00003 0.00485 D101 -3.12926 0.00000 0.00013 -0.00020 -0.00007 -3.12933 D102 0.01109 0.00001 0.00016 -0.00015 0.00001 0.01110 D103 -0.00032 0.00000 -0.00009 0.00016 0.00007 -0.00025 D104 3.14002 0.00000 -0.00006 0.00022 0.00016 3.14018 D105 -0.01038 0.00000 -0.00022 0.00045 0.00023 -0.01015 D106 3.12943 0.00000 -0.00007 0.00015 0.00007 3.12950 D107 -3.13903 0.00000 0.00001 0.00007 0.00008 -3.13895 D108 0.00077 0.00000 0.00015 -0.00023 -0.00007 0.00070 D109 3.14146 0.00000 0.00001 -0.00002 -0.00001 3.14144 D110 -0.00027 0.00000 -0.00003 -0.00001 -0.00004 -0.00031 D111 0.00112 0.00000 -0.00002 -0.00008 -0.00010 0.00102 D112 -3.14061 -0.00001 -0.00006 -0.00007 -0.00013 -3.14074 D113 -3.14129 0.00000 0.00006 -0.00008 -0.00002 -3.14131 D114 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00005 D115 0.00043 0.00000 0.00010 -0.00009 0.00001 0.00044 D116 -3.14149 0.00000 0.00004 -0.00003 0.00001 -3.14148 D117 0.00000 0.00000 -0.00005 0.00003 -0.00002 -0.00001 D118 -3.14078 0.00000 -0.00005 0.00001 -0.00004 -3.14082 D119 -3.14126 0.00000 0.00002 -0.00004 -0.00001 -3.14127 D120 0.00115 0.00000 0.00002 -0.00006 -0.00004 0.00110 D121 3.13921 0.00000 0.00006 -0.00016 -0.00011 3.13911 D122 -0.00062 0.00000 -0.00008 0.00013 0.00005 -0.00057 D123 -0.00317 0.00000 0.00006 -0.00014 -0.00008 -0.00325 D124 3.14018 0.00000 -0.00008 0.00016 0.00007 3.14025 Item Value Threshold Converged? Maximum Force 0.000222 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.005990 0.000006 NO RMS Displacement 0.001100 0.000004 NO Predicted change in Energy=-6.474949D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978168 7.974277 6.702087 2 9 0 -2.004335 10.818147 2.784708 3 9 0 2.377655 9.357508 -0.092778 4 8 0 1.103911 8.430484 4.457863 5 7 0 1.121825 11.236595 5.084676 6 7 0 2.146551 10.961410 5.938129 7 7 0 2.687288 12.698205 4.578898 8 7 0 -0.488999 7.369604 6.502409 9 7 0 3.758521 4.172513 12.011712 10 6 0 3.053965 11.862814 5.592430 11 6 0 1.467632 12.271156 4.286769 12 6 0 -0.099352 10.448716 5.105158 13 6 0 -0.044610 9.199879 4.166747 14 6 0 -1.346201 8.334899 4.374935 15 6 0 -1.365609 7.101673 3.447738 16 6 0 -1.469624 7.886196 5.812297 17 6 0 -2.190291 7.267935 8.067218 18 6 0 -0.869101 7.018374 7.788453 19 6 0 2.976489 4.658287 11.299363 20 6 0 0.120061 6.419903 8.702553 21 6 0 -0.121655 6.337853 10.085788 22 6 0 0.807714 5.759858 10.939104 23 6 0 2.013340 5.253501 10.422171 24 6 0 2.269986 5.337286 9.043370 25 6 0 1.331137 5.914657 8.198095 26 6 0 0.072927 9.650001 2.707087 27 6 0 1.187340 9.292661 1.939669 28 6 0 1.288602 9.719617 0.621538 29 6 0 0.316178 10.501777 0.011904 30 6 0 -0.800180 10.866093 0.763955 31 6 0 -0.898619 10.438610 2.080781 32 1 0 4.010540 11.923949 6.093279 33 1 0 0.810258 12.675416 3.530441 34 1 0 0.942342 7.998049 5.319784 35 1 0 -2.207003 8.965224 4.139147 36 1 0 -2.740673 7.061440 8.972950 37 1 0 -1.036120 6.743642 10.504608 38 1 0 0.611570 5.704800 12.004129 39 1 0 3.199429 4.948022 8.642586 40 1 0 1.528058 5.971281 7.134310 41 1 0 1.967734 8.684869 2.377442 42 1 0 0.431921 10.814690 -1.019242 43 1 0 -1.592797 11.474601 0.343673 44 1 0 -0.933940 11.093636 4.827684 45 1 0 -0.238001 10.124103 6.136650 46 1 0 -0.482605 6.482810 3.620926 47 1 0 -2.257436 6.498793 3.637722 48 1 0 -1.377020 7.407193 2.399041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937794 0.000000 3 F 8.761755 5.441987 0.000000 4 O 4.680603 4.261640 4.815613 0.000000 5 N 5.483491 3.903566 5.649258 2.875321 0.000000 6 N 5.980748 5.214830 6.244818 3.111892 1.361680 7 N 7.675989 5.363307 5.751582 4.553588 2.200634 8 N 2.569331 5.292447 7.460962 2.800536 4.422481 9 N 9.382351 12.748042 13.240455 9.068512 10.239006 10 C 7.262141 5.878863 6.249444 4.107413 2.093593 11 C 6.637926 4.052404 5.338345 3.861648 1.351502 12 C 4.118327 3.024885 5.860447 2.437231 1.453425 13 C 4.066425 2.892983 4.902629 1.412734 2.520193 14 C 2.865135 3.021339 5.905362 2.453378 3.874884 15 C 3.735314 3.828806 5.624595 2.980708 5.095534 16 C 1.753622 4.248359 7.199738 2.958686 4.297698 17 C 1.727209 6.367377 9.582170 5.023020 5.967908 18 C 2.557755 6.384708 8.838935 4.120639 5.391435 19 C 8.221234 11.629783 12.337835 8.033813 9.237762 20 C 4.002120 7.673233 9.543799 4.798728 6.106806 21 C 4.720910 8.770593 10.907249 6.128186 7.110206 22 C 6.098268 9.999404 11.709407 7.016157 8.022944 23 C 6.793880 10.268293 11.293350 6.818596 8.067283 24 C 6.322851 9.353101 9.982133 5.652829 7.196622 25 C 5.005016 8.029592 9.038086 4.513353 6.169296 26 C 5.298798 2.384451 3.638209 2.369676 3.044733 27 C 6.462989 3.637030 2.356246 2.663008 3.697870 28 C 7.630506 4.090172 1.351816 4.051341 4.716847 29 C 7.873977 3.629505 2.360084 4.967627 5.188645 30 C 6.954685 2.352813 3.620560 4.816919 4.743417 31 C 5.635062 1.364613 4.077636 3.700435 3.707069 32 H 8.050628 6.953285 6.893492 4.829842 3.135987 33 H 6.819987 3.453621 5.156837 4.354973 2.140778 34 H 4.157130 4.802340 5.762298 0.977759 3.252025 35 H 2.854003 2.304106 6.251573 3.368928 4.139353 36 H 2.458963 7.276633 10.660987 6.086142 6.889810 37 H 4.443555 8.782704 11.436378 6.632367 7.363356 38 H 6.793262 10.862183 12.759173 8.038526 8.873553 39 H 7.147480 9.790417 9.819647 5.833579 7.518065 40 H 4.950241 7.408708 8.026154 3.659365 5.664764 41 H 6.608286 4.527038 2.592772 2.266948 3.815231 42 H 8.905929 4.517233 2.601460 6.011213 6.157255 43 H 7.389245 2.561044 4.520736 5.784932 5.468357 44 H 4.174045 2.322799 6.179948 3.373719 2.076692 45 H 3.528454 3.851902 6.799640 2.736311 2.047782 46 H 4.236256 4.670126 5.498779 2.647816 5.226397 47 H 3.476613 4.410047 6.600981 3.962666 5.996653 48 H 4.626171 3.489537 4.910242 3.382439 5.302941 6 7 8 9 10 6 N 0.000000 7 N 2.270762 0.000000 8 N 4.490613 6.494819 0.000000 9 N 9.250728 11.361412 7.656059 0.000000 10 C 1.324929 1.363663 5.793927 10.042127 0.000000 11 C 2.214353 1.324867 5.723869 11.424139 2.094743 12 C 2.449649 3.619739 3.403685 10.098238 3.490060 13 C 3.322946 4.457736 3.000450 10.063880 4.327235 14 C 4.641277 5.945508 2.488520 10.084840 5.769744 15 C 5.782290 7.001904 3.189239 10.400882 6.841111 16 C 4.748631 6.477392 1.305659 8.919511 6.026997 17 C 6.081363 8.089930 2.313732 7.780042 7.398629 18 C 5.297677 7.430317 1.386272 6.881114 6.609203 19 C 8.316308 10.482774 6.509348 1.164041 9.191317 20 C 5.689814 7.938026 2.472553 5.407374 6.921412 21 C 6.612496 8.869615 3.747007 4.842896 7.797437 22 C 7.338826 9.598211 4.894590 3.518155 8.418945 23 C 7.259793 9.487974 5.109220 2.596312 8.251807 24 C 6.425614 8.619093 4.266004 3.519019 7.423350 25 C 5.589460 7.807320 2.881860 4.844681 6.718497 26 C 4.057012 4.430588 4.463232 11.408880 4.701950 27 C 4.437622 4.562138 5.227510 11.587620 4.840727 28 C 5.526687 5.146748 6.577771 12.907631 5.693819 29 C 6.219459 5.594988 7.251584 13.996596 6.363189 30 C 5.955199 5.483872 6.726970 13.859936 6.257960 31 C 4.942218 4.919866 5.397905 12.632352 5.475670 32 H 2.103571 2.154952 6.415240 9.755825 1.081491 33 H 3.243526 2.150122 6.218706 12.366227 3.153782 34 H 3.257910 5.068058 1.960174 8.206552 4.412448 35 H 5.116104 6.171110 3.329046 10.978836 6.179469 36 H 6.950170 8.974607 3.356870 7.734306 8.249784 37 H 6.983673 9.188831 4.087636 5.645409 8.189274 38 H 8.172176 10.409148 5.852500 3.500180 9.219345 39 H 6.677086 8.765910 4.903970 3.502144 7.559032 40 H 5.168633 7.288721 2.534389 5.656818 6.278213 41 H 4.230025 4.633685 4.978033 10.788301 4.649235 42 H 7.167043 6.322459 8.324178 14.999685 7.189429 43 H 6.748632 6.144385 7.483274 14.768217 7.020866 44 H 3.277193 3.968605 4.107443 11.024128 4.132778 45 H 2.535071 4.196416 2.789990 9.268763 3.762490 46 H 5.686805 7.042518 3.014861 9.681421 6.733394 47 H 6.678467 7.985537 3.477371 10.570101 7.797730 48 H 6.129695 7.018916 4.198526 11.368394 7.048682 11 12 13 14 15 11 C 0.000000 12 C 2.538993 0.000000 13 C 3.425496 1.563075 0.000000 14 C 4.839375 2.560485 1.576602 0.000000 15 C 5.954391 3.943747 2.581565 1.543022 0.000000 16 C 5.493868 2.990686 2.542491 1.510820 2.493478 17 C 7.259780 4.823193 4.852837 3.934952 4.695459 18 C 6.731555 4.422650 4.307609 3.689575 4.369813 19 C 10.459871 9.019870 8.979271 8.952699 9.299030 20 C 7.453339 5.405620 5.322491 4.954332 5.503190 21 C 8.447399 6.458047 6.575118 6.172645 6.796658 22 C 9.331991 7.539436 7.643626 7.372821 7.914819 23 C 9.337475 7.728154 7.677199 7.573016 7.967167 24 C 8.446749 6.873863 6.637652 6.622444 6.902297 25 C 7.464730 5.671883 5.379324 5.257590 5.589932 26 C 3.363191 2.533450 1.532003 2.554435 3.018596 27 C 3.802483 3.607265 2.546800 3.642343 3.686767 28 C 4.469488 4.749827 3.823100 4.790368 4.678234 29 C 4.767706 5.110451 4.368962 5.147320 5.118014 30 C 4.418981 4.417172 3.863438 4.443452 4.657602 31 C 3.718030 3.128224 2.571972 3.144690 3.636179 32 H 3.138537 4.477043 5.251316 6.672980 7.691307 33 H 1.080554 2.874946 3.635250 4.919713 5.983966 34 H 4.427471 2.671509 1.935966 2.498726 3.103978 35 H 4.945090 2.752475 2.175263 1.092651 2.158428 36 H 8.173816 5.780142 5.911114 4.970713 5.693891 37 H 8.688136 6.615072 6.869110 6.340436 7.073624 38 H 10.168949 8.402735 8.606434 8.303908 8.892262 39 H 8.694858 7.324821 6.973895 7.095528 7.243219 40 H 6.913796 5.178161 4.658708 4.632731 4.820986 41 H 4.093543 3.850252 2.741602 3.885180 3.842293 42 H 5.598906 6.158284 5.452447 6.197438 6.080421 43 H 5.054575 5.094561 4.710323 5.115625 5.367432 44 H 2.728862 1.090619 2.194097 2.825876 4.245746 45 H 3.307730 1.090217 2.184515 2.744631 4.199622 46 H 6.144243 4.251852 2.805749 2.178201 1.092100 47 H 6.900548 4.734193 3.531619 2.178329 1.093121 48 H 5.942533 4.266892 2.848478 2.183059 1.092354 16 17 18 19 20 16 C 0.000000 17 C 2.446686 0.000000 18 C 2.240298 1.373148 0.000000 19 C 7.764999 6.629679 5.717085 0.000000 20 C 3.609805 2.541758 1.473834 4.243335 0.000000 21 C 4.741003 3.036270 2.509887 3.727224 1.406591 22 C 5.999311 4.417020 3.784465 2.459030 2.431190 23 C 6.349256 5.222477 4.284823 1.432272 2.811065 24 C 5.560706 4.957252 3.775544 2.459612 2.431130 25 C 4.174117 3.774778 2.495404 3.728742 1.405865 26 C 3.890090 6.287081 5.799410 10.352540 6.810387 27 C 4.902535 7.283870 6.603757 10.596337 7.424852 28 C 6.157372 8.576223 7.957202 11.936582 8.806612 29 C 6.608699 9.034832 8.603121 12.985775 9.603516 30 C 5.900314 8.259346 8.009573 12.798239 9.145315 31 C 4.556871 6.896305 6.654052 11.550362 7.812527 32 H 6.812826 8.001576 7.123846 8.997912 7.227632 33 H 5.774198 7.669843 7.276884 11.372030 8.146076 34 H 2.464276 4.230230 3.214874 7.144728 3.822279 35 H 2.123078 4.279113 4.347141 9.832954 5.720013 36 H 3.505070 1.079774 2.215326 6.623690 2.944228 37 H 4.848828 2.747338 2.735118 4.591445 2.165401 38 H 6.886846 5.078690 4.657230 2.680434 3.413702 39 H 6.200278 5.895942 4.644226 2.681812 3.413582 40 H 3.794827 4.046944 2.696420 4.601041 2.154787 41 H 4.924585 7.188214 6.332762 9.840306 6.967855 42 H 7.672150 10.100456 9.678851 14.004433 10.673552 43 H 6.541993 8.815111 8.706689 13.688230 9.917395 44 H 3.397660 5.168073 5.037669 9.929139 6.161924 45 H 2.574942 3.961846 3.573834 8.176900 4.520306 46 H 2.783129 4.827227 4.219536 8.616995 5.117626 47 H 2.697093 4.496278 4.407494 9.459502 5.595643 48 H 3.447947 5.727916 5.427239 10.282279 6.553644 21 22 23 24 25 21 C 0.000000 22 C 1.387787 0.000000 23 C 2.418093 1.406112 0.000000 24 C 2.794229 2.431175 1.404984 0.000000 25 C 2.419315 2.794828 2.418479 1.388987 0.000000 26 C 8.090329 9.134507 9.089386 7.973397 6.759220 27 C 8.763767 9.675466 9.431327 8.202419 7.113332 28 C 10.148753 11.061786 10.794621 9.544380 8.478429 29 C 10.909312 11.921874 11.781273 10.585683 9.438513 30 C 10.385660 11.497505 11.519471 10.418365 9.182901 31 C 9.027736 10.162292 10.244201 9.194629 7.928398 32 H 8.013716 8.469719 8.198963 7.424062 6.908043 33 H 9.165465 10.134754 10.199420 9.293618 8.232021 34 H 5.157823 6.050155 5.891853 4.765227 3.574403 35 H 6.827466 8.099525 8.429980 7.566819 6.188655 36 H 2.936195 4.260390 5.288621 5.299468 4.300598 37 H 1.084583 2.134559 3.395073 3.878580 3.407510 38 H 2.149048 1.084335 2.161301 3.413430 3.879138 39 H 3.878668 3.413703 2.160335 1.084444 2.149993 40 H 3.401052 3.878151 3.400108 2.144042 1.083339 41 H 8.324220 9.121589 8.746087 7.465404 6.477602 42 H 11.986251 12.988248 12.819268 11.603301 10.477510 43 H 11.111222 12.275337 12.380728 11.325742 10.057550 44 H 7.136171 8.296505 8.607666 7.821298 6.581190 45 H 5.472195 6.572953 6.867095 6.136174 4.942791 46 H 6.476553 7.466144 7.348324 6.188042 4.956100 47 H 6.794484 7.953071 8.112892 7.146165 5.832329 48 H 7.861648 8.967689 8.972376 7.856988 6.571971 26 27 28 29 30 26 C 0.000000 27 C 1.399478 0.000000 28 C 2.415001 1.389250 0.000000 29 C 2.837023 2.436629 1.388897 0.000000 30 C 2.452949 2.794320 2.386985 1.394475 0.000000 31 C 1.399309 2.384185 2.725854 2.399994 1.387971 32 H 5.669386 5.669798 6.496767 7.256308 7.256982 33 H 3.220979 3.757097 4.174599 4.165204 3.677038 34 H 3.211077 3.627840 5.015696 5.902061 5.658413 35 H 2.778092 4.057892 5.016168 5.075586 4.121211 36 H 7.340166 8.359108 9.646090 10.073758 9.253567 37 H 8.395132 9.208662 10.579973 11.227160 10.579726 38 H 10.113839 10.700356 12.088860 12.919431 12.448836 39 H 8.192300 8.237323 9.526626 10.660488 10.634532 40 H 5.937229 6.175107 7.518216 8.527761 8.364287 41 H 2.151846 1.081699 2.148284 3.409481 3.875878 42 H 3.920575 3.412094 2.150638 1.083778 2.168065 43 H 3.418995 3.877786 3.385208 2.168096 1.084048 44 H 2.755866 4.010483 4.951696 5.010472 4.072293 45 H 3.476112 4.509717 5.736775 6.161352 5.452747 46 H 3.342876 3.675678 4.755042 5.460329 5.241785 47 H 4.028248 4.749270 5.660871 5.982802 5.427287 48 H 2.688387 3.215891 3.951249 4.259318 3.869140 31 32 33 34 35 31 C 0.000000 32 H 6.512006 0.000000 33 H 3.166240 4.168291 0.000000 34 H 4.453832 5.042304 5.009687 0.000000 35 H 2.849492 7.157550 4.820779 3.499672 0.000000 36 H 7.893063 8.804282 8.587593 5.271381 5.222533 37 H 9.199595 8.471375 9.339918 5.689486 6.842915 38 H 11.097859 9.228704 10.974168 7.074523 8.968426 39 H 9.486719 7.471307 9.568427 5.043622 8.102369 40 H 7.168260 6.533049 7.645164 2.782689 5.646714 41 H 3.373366 5.335929 4.312033 3.190694 4.539894 42 H 3.394395 8.038963 4.930016 6.955375 6.082222 43 H 2.138388 8.040974 4.167988 6.578375 4.591279 44 H 2.824143 5.170980 2.688326 3.653116 2.573890 45 H 4.121335 4.614264 3.794782 2.565265 3.034796 46 H 4.265381 7.477090 6.326773 2.685617 3.066673 47 H 4.448888 8.645785 6.897313 3.913525 2.517390 48 H 3.085393 7.941932 5.815361 3.776147 2.478770 36 37 38 39 40 36 H 0.000000 37 H 2.313541 0.000000 38 H 4.718692 2.458178 0.000000 39 H 6.313516 4.962988 4.309258 0.000000 40 H 4.774004 4.304702 4.962470 2.472941 0.000000 41 H 8.264705 8.879320 10.168240 7.398184 5.494057 42 H 11.135356 12.309658 13.991120 11.637346 9.546755 43 H 9.760022 11.222141 13.195305 11.594551 9.281111 44 H 6.058558 7.152646 9.106564 8.331073 6.133554 45 H 4.867019 5.580642 7.394547 6.699810 4.621712 46 H 5.837623 6.910823 8.490030 6.413268 4.080231 47 H 5.386534 6.978945 8.880225 7.565112 5.180189 48 H 6.722751 8.139823 9.955418 8.122392 5.737952 41 42 43 44 45 41 H 0.000000 42 H 4.293288 0.000000 43 H 4.959456 2.528340 0.000000 44 H 4.497284 6.010818 4.548141 0.000000 45 H 4.590023 7.220284 6.100648 1.771360 0.000000 46 H 3.521289 6.413478 6.073787 4.787451 4.432574 47 H 4.921311 6.895428 6.004262 4.927498 4.844133 48 H 3.580545 5.154412 4.562335 4.436721 4.759063 46 47 48 46 H 0.000000 47 H 1.774983 0.000000 48 H 1.774110 1.770495 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): 0.2271936 0.0712908 0.0648018 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 3103.3185054311 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.000105 0.000415 -0.000681 Rot= 1.000000 -0.000019 -0.000002 -0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 3685. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 2856 2428. Iteration 1 A^-1*A deviation from unit magnitude is 1.09D-14 for 3685. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2950 906. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954849 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002792 0.000032712 0.000019465 2 9 0.000018954 -0.000004514 -0.000007026 3 9 0.000045809 -0.000015197 -0.000024514 4 8 0.000040960 -0.000018349 0.000036048 5 7 0.000031348 0.000061030 -0.000025297 6 7 0.000004044 -0.000007045 0.000011977 7 7 0.000038924 0.000044020 -0.000013549 8 7 -0.000006640 0.000007587 0.000030533 9 7 0.000019190 0.000030019 0.000062989 10 6 -0.000011601 -0.000031716 0.000016169 11 6 -0.000030558 -0.000032063 -0.000002931 12 6 -0.000033626 -0.000030256 0.000013330 13 6 -0.000017939 0.000018865 -0.000036882 14 6 -0.000053826 -0.000019931 -0.000021259 15 6 0.000009305 -0.000005262 -0.000007254 16 6 -0.000005794 -0.000019034 -0.000010500 17 6 -0.000006490 -0.000023429 -0.000037636 18 6 0.000017270 0.000008665 0.000016845 19 6 -0.000012640 -0.000074628 -0.000114907 20 6 -0.000000110 0.000000938 -0.000005201 21 6 -0.000025430 0.000010899 -0.000011302 22 6 0.000023683 -0.000009671 0.000026119 23 6 -0.000030665 0.000044294 0.000048838 24 6 0.000048349 -0.000021256 0.000000681 25 6 -0.000018509 0.000008308 0.000002093 26 6 -0.000029578 0.000003591 0.000008124 27 6 0.000007827 0.000009833 -0.000005742 28 6 -0.000044451 0.000018423 0.000043411 29 6 -0.000000931 -0.000006499 -0.000009274 30 6 -0.000004572 0.000007305 -0.000009132 31 6 -0.000006332 0.000008480 0.000029420 32 1 -0.000002224 -0.000001538 -0.000003736 33 1 -0.000006021 -0.000004741 0.000014168 34 1 0.000025095 0.000000621 -0.000021324 35 1 0.000010169 -0.000003019 0.000014728 36 1 -0.000001303 0.000002505 -0.000010914 37 1 0.000008643 -0.000009037 -0.000004628 38 1 0.000000647 0.000001407 -0.000013701 39 1 -0.000012979 0.000005447 0.000003282 40 1 -0.000002164 -0.000004353 0.000004669 41 1 0.000001098 -0.000008404 -0.000006405 42 1 -0.000004001 0.000001761 0.000003129 43 1 0.000009055 -0.000002158 0.000000219 44 1 0.000017698 0.000000379 -0.000007933 45 1 0.000002311 0.000011370 -0.000007717 46 1 -0.000011107 0.000000653 -0.000006829 47 1 0.000002802 0.000010038 -0.000000754 48 1 -0.000006482 0.000002949 0.000020110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114907 RMS 0.000023361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096710 RMS 0.000014506 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.01D-07 DEPred=-6.47D-07 R= 6.19D-01 Trust test= 6.19D-01 RLast= 6.38D-03 DXMaxT set to 1.14D-01 ITU= 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00216 0.00237 0.00339 0.00744 0.00896 Eigenvalues --- 0.00929 0.01101 0.01205 0.01490 0.01548 Eigenvalues --- 0.01706 0.01739 0.01882 0.01994 0.02018 Eigenvalues --- 0.02022 0.02085 0.02093 0.02118 0.02127 Eigenvalues --- 0.02129 0.02130 0.02161 0.02161 0.02168 Eigenvalues --- 0.02173 0.02188 0.02195 0.02210 0.02223 Eigenvalues --- 0.02226 0.02297 0.02410 0.02441 0.02489 Eigenvalues --- 0.02902 0.04340 0.04396 0.04796 0.05091 Eigenvalues --- 0.05402 0.05518 0.05570 0.05862 0.06081 Eigenvalues --- 0.07006 0.07881 0.08004 0.09682 0.12729 Eigenvalues --- 0.15579 0.15960 0.15989 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16019 0.16060 0.16423 0.17585 Eigenvalues --- 0.18304 0.19099 0.20423 0.22030 0.22101 Eigenvalues --- 0.22371 0.22952 0.22955 0.23280 0.23639 Eigenvalues --- 0.23867 0.24224 0.24604 0.24637 0.24995 Eigenvalues --- 0.24999 0.25007 0.25048 0.25163 0.25660 Eigenvalues --- 0.26639 0.27477 0.28207 0.28747 0.29027 Eigenvalues --- 0.29887 0.31816 0.32161 0.34298 0.34431 Eigenvalues --- 0.34481 0.34617 0.34810 0.34898 0.35260 Eigenvalues --- 0.35326 0.35385 0.35394 0.35424 0.35465 Eigenvalues --- 0.35538 0.35692 0.35810 0.35930 0.36019 Eigenvalues --- 0.37322 0.38231 0.40559 0.41153 0.41862 Eigenvalues --- 0.42413 0.42464 0.44389 0.44773 0.44978 Eigenvalues --- 0.45943 0.46076 0.46204 0.46380 0.46592 Eigenvalues --- 0.47181 0.47483 0.48009 0.49019 0.50679 Eigenvalues --- 0.51336 0.52000 0.52732 0.54260 0.58435 Eigenvalues --- 0.61995 0.63474 1.25514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.38428626D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62159 0.22330 0.07062 0.06876 0.01572 Iteration 1 RMS(Cart)= 0.00081451 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31387 0.00000 0.00003 -0.00008 -0.00005 3.31382 R2 3.26395 -0.00002 -0.00002 -0.00003 -0.00004 3.26391 R3 2.57874 -0.00002 -0.00003 0.00000 -0.00003 2.57872 R4 2.55456 0.00005 0.00009 -0.00003 0.00006 2.55462 R5 2.66968 0.00007 0.00007 0.00006 0.00012 2.66980 R6 1.84770 -0.00002 0.00005 -0.00013 -0.00007 1.84762 R7 2.57320 0.00000 0.00001 -0.00002 -0.00001 2.57319 R8 2.55397 -0.00003 -0.00006 0.00004 -0.00002 2.55395 R9 2.74658 0.00003 0.00003 0.00006 0.00008 2.74666 R10 2.50375 -0.00001 0.00000 -0.00001 -0.00001 2.50375 R11 2.57695 0.00003 -0.00001 0.00007 0.00005 2.57700 R12 2.50363 0.00004 0.00005 -0.00001 0.00004 2.50368 R13 2.46734 0.00002 -0.00004 0.00009 0.00005 2.46739 R14 2.61967 0.00000 0.00000 -0.00001 0.00000 2.61967 R15 2.19972 0.00004 0.00000 0.00003 0.00003 2.19975 R16 2.04372 0.00000 0.00001 -0.00004 -0.00002 2.04370 R17 2.04195 -0.00001 0.00002 -0.00005 -0.00004 2.04192 R18 2.95378 0.00001 0.00000 0.00001 0.00000 2.95379 R19 2.06097 -0.00001 0.00002 -0.00006 -0.00004 2.06093 R20 2.06021 -0.00001 0.00002 -0.00006 -0.00004 2.06017 R21 2.97935 0.00005 -0.00009 0.00024 0.00015 2.97949 R22 2.89507 -0.00002 -0.00004 0.00004 0.00000 2.89506 R23 2.91589 -0.00001 0.00002 -0.00006 -0.00004 2.91585 R24 2.85504 0.00001 0.00002 -0.00003 -0.00001 2.85503 R25 2.06481 -0.00001 0.00003 -0.00008 -0.00005 2.06476 R26 2.06377 -0.00001 0.00003 -0.00007 -0.00004 2.06373 R27 2.06570 -0.00001 0.00003 -0.00009 -0.00005 2.06565 R28 2.06425 -0.00002 0.00001 -0.00007 -0.00006 2.06419 R29 2.59487 0.00000 0.00000 0.00000 0.00000 2.59487 R30 2.04048 -0.00001 0.00002 -0.00005 -0.00003 2.04044 R31 2.78514 0.00001 -0.00001 0.00004 0.00002 2.78517 R32 2.70660 -0.00001 0.00003 -0.00007 -0.00004 2.70656 R33 2.65807 0.00000 -0.00002 0.00004 0.00002 2.65809 R34 2.65670 0.00000 -0.00005 0.00008 0.00003 2.65673 R35 2.62254 0.00003 0.00004 -0.00002 0.00002 2.62255 R36 2.04956 -0.00001 0.00002 -0.00006 -0.00005 2.04952 R37 2.65717 -0.00001 -0.00004 0.00005 0.00001 2.65718 R38 2.04910 -0.00001 0.00001 -0.00004 -0.00004 2.04906 R39 2.65503 0.00000 -0.00002 0.00003 0.00002 2.65505 R40 2.62480 0.00002 0.00004 -0.00003 0.00001 2.62481 R41 2.04930 -0.00001 0.00000 -0.00003 -0.00004 2.04927 R42 2.04721 -0.00001 0.00002 -0.00005 -0.00003 2.04719 R43 2.64463 0.00001 0.00001 0.00000 0.00001 2.64464 R44 2.64431 -0.00001 0.00001 -0.00005 -0.00004 2.64427 R45 2.62530 -0.00002 -0.00002 0.00001 -0.00001 2.62529 R46 2.04411 0.00000 0.00000 -0.00001 -0.00001 2.04411 R47 2.62463 0.00000 -0.00003 0.00004 0.00001 2.62465 R48 2.63518 0.00000 0.00003 -0.00005 -0.00002 2.63516 R49 2.04804 0.00000 0.00001 -0.00002 -0.00001 2.04803 R50 2.62289 0.00001 0.00001 0.00000 0.00001 2.62290 R51 2.04855 -0.00001 0.00002 -0.00005 -0.00003 2.04852 A1 1.55888 0.00000 -0.00003 0.00001 -0.00002 1.55887 A2 1.86312 0.00004 0.00002 0.00020 0.00022 1.86334 A3 1.90941 0.00002 0.00002 0.00001 0.00003 1.90944 A4 2.11053 -0.00001 -0.00004 0.00005 0.00000 2.11054 A5 2.26303 0.00000 0.00001 -0.00004 -0.00003 2.26300 A6 1.78685 -0.00001 -0.00004 0.00001 -0.00002 1.78683 A7 1.78642 -0.00002 -0.00004 0.00000 -0.00004 1.78638 A8 1.96563 0.00000 0.00003 -0.00005 -0.00002 1.96561 A9 2.01147 0.00001 0.00004 -0.00001 0.00003 2.01150 A10 2.12163 0.00000 -0.00001 -0.00001 -0.00002 2.12161 A11 2.15006 -0.00001 -0.00003 0.00003 -0.00001 2.15005 A12 1.93062 0.00000 0.00001 -0.00001 0.00000 1.93063 A13 2.14595 -0.00001 0.00003 -0.00011 -0.00007 2.14587 A14 2.20657 0.00001 -0.00005 0.00011 0.00007 2.20664 A15 1.97710 0.00001 0.00000 0.00006 0.00006 1.97716 A16 1.89528 -0.00001 -0.00007 -0.00001 -0.00008 1.89521 A17 1.85625 0.00000 -0.00010 0.00018 0.00008 1.85633 A18 1.92464 0.00000 0.00007 -0.00013 -0.00006 1.92458 A19 1.91196 0.00000 0.00001 0.00002 0.00003 1.91199 A20 1.89596 0.00000 0.00010 -0.00011 -0.00002 1.89594 A21 1.91759 0.00000 -0.00006 0.00007 0.00001 1.91760 A22 1.92321 0.00002 0.00011 0.00006 0.00017 1.92337 A23 1.86918 -0.00001 -0.00009 0.00023 0.00015 1.86933 A24 1.90726 0.00000 -0.00005 0.00000 -0.00005 1.90721 A25 1.91766 -0.00001 0.00006 -0.00024 -0.00017 1.91749 A26 1.92874 0.00000 0.00003 -0.00013 -0.00010 1.92864 A27 1.94929 0.00000 0.00009 -0.00005 0.00004 1.94933 A28 1.93479 0.00002 0.00012 -0.00008 0.00004 1.93483 A29 1.88115 -0.00001 -0.00013 0.00011 -0.00001 1.88114 A30 1.91059 0.00000 -0.00010 0.00020 0.00010 1.91069 A31 1.89808 0.00000 0.00002 -0.00007 -0.00004 1.89804 A32 1.88838 -0.00001 -0.00001 -0.00011 -0.00013 1.88825 A33 1.92563 0.00002 -0.00001 0.00012 0.00011 1.92575 A34 1.92476 -0.00001 0.00002 -0.00009 -0.00007 1.92469 A35 1.93208 -0.00001 0.00000 -0.00006 -0.00007 1.93202 A36 1.89606 0.00000 -0.00001 0.00003 0.00002 1.89607 A37 1.89566 0.00000 0.00000 0.00003 0.00003 1.89570 A38 1.88871 0.00000 0.00000 -0.00003 -0.00003 1.88868 A39 1.97989 0.00000 0.00000 0.00002 0.00002 1.97991 A40 2.13896 -0.00004 -0.00013 0.00010 -0.00003 2.13893 A41 2.16398 0.00005 0.00013 -0.00013 0.00000 2.16399 A42 1.93132 0.00002 0.00005 0.00000 0.00004 1.93137 A43 2.10444 -0.00002 -0.00003 -0.00003 -0.00006 2.10438 A44 2.24716 0.00000 -0.00001 0.00002 0.00001 2.24718 A45 1.98898 -0.00002 -0.00005 0.00002 -0.00003 1.98895 A46 2.08775 0.00002 0.00002 0.00003 0.00005 2.08780 A47 2.20637 0.00000 0.00003 -0.00005 -0.00002 2.20636 A48 2.11563 0.00000 0.00000 -0.00002 -0.00002 2.11561 A49 2.09618 0.00001 0.00002 -0.00001 0.00002 2.09619 A50 2.07138 -0.00001 -0.00003 0.00003 0.00000 2.07138 A51 2.11050 0.00000 0.00001 -0.00001 0.00000 2.11050 A52 2.09764 0.00000 -0.00002 0.00004 0.00002 2.09766 A53 2.07490 0.00000 0.00001 -0.00003 -0.00002 2.07489 A54 2.09223 0.00000 0.00002 -0.00005 -0.00003 2.09220 A55 2.09895 0.00000 0.00001 -0.00003 -0.00002 2.09893 A56 2.09197 0.00000 -0.00003 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D82 0.00116 0.00000 0.00002 -0.00013 -0.00012 0.00104 D83 0.00705 0.00000 0.00000 -0.00003 -0.00003 0.00702 D84 3.14043 0.00000 0.00002 -0.00008 -0.00007 3.14037 D85 0.00611 0.00000 -0.00001 -0.00002 -0.00003 0.00608 D86 3.13854 0.00000 -0.00001 0.00001 0.00000 3.13854 D87 -3.11743 0.00000 0.00000 -0.00007 -0.00007 -3.11750 D88 0.01500 0.00000 0.00000 -0.00004 -0.00003 0.01497 D89 3.13964 0.00000 -0.00001 0.00003 0.00002 3.13966 D90 0.00100 0.00000 0.00001 0.00002 0.00002 0.00102 D91 0.00717 0.00000 -0.00001 0.00000 -0.00001 0.00716 D92 -3.13147 0.00000 0.00001 -0.00001 -0.00001 -3.13148 D93 3.14059 0.00000 0.00002 -0.00004 -0.00002 3.14057 D94 0.00225 0.00000 0.00000 0.00001 0.00001 0.00225 D95 -0.00397 0.00000 0.00000 -0.00002 -0.00002 -0.00399 D96 3.14088 0.00000 -0.00002 0.00003 0.00001 3.14088 D97 -0.00013 0.00000 0.00000 0.00003 0.00003 -0.00010 D98 -3.13348 0.00000 -0.00002 0.00008 0.00006 -3.13342 D99 3.13820 0.00000 0.00002 -0.00002 0.00000 3.13820 D100 0.00485 0.00000 0.00000 0.00003 0.00003 0.00488 D101 -3.12933 0.00000 0.00007 -0.00002 0.00005 -3.12928 D102 0.01110 0.00001 0.00007 0.00011 0.00017 0.01127 D103 -0.00025 0.00000 -0.00004 0.00000 -0.00005 -0.00030 D104 3.14018 0.00000 -0.00005 0.00012 0.00008 3.14026 D105 -0.01015 0.00000 -0.00014 0.00013 -0.00001 -0.01016 D106 3.12950 0.00000 -0.00005 0.00004 0.00000 3.12950 D107 -3.13895 0.00000 -0.00002 0.00011 0.00009 -3.13886 D108 0.00070 0.00000 0.00007 0.00002 0.00009 0.00079 D109 3.14144 0.00000 0.00000 0.00000 0.00000 3.14145 D110 -0.00031 0.00000 -0.00001 -0.00005 -0.00006 -0.00037 D111 0.00102 0.00000 0.00001 -0.00013 -0.00012 0.00090 D112 -3.14074 0.00000 0.00000 -0.00018 -0.00018 -3.14092 D113 -3.14131 0.00000 0.00003 0.00003 0.00006 -3.14125 D114 -0.00005 0.00000 0.00001 -0.00002 -0.00002 -0.00006 D115 0.00044 0.00000 0.00004 0.00008 0.00012 0.00056 D116 -3.14148 0.00000 0.00001 0.00003 0.00004 -3.14143 D117 -0.00001 0.00000 -0.00001 -0.00006 -0.00007 -0.00008 D118 -3.14082 0.00000 -0.00001 -0.00008 -0.00009 -3.14091 D119 -3.14127 0.00000 0.00001 -0.00001 0.00001 -3.14126 D120 0.00110 0.00000 0.00002 -0.00003 -0.00002 0.00109 D121 3.13911 0.00000 0.00004 -0.00007 -0.00003 3.13908 D122 -0.00057 0.00000 -0.00005 0.00001 -0.00004 -0.00061 D123 -0.00325 0.00000 0.00004 -0.00005 -0.00001 -0.00326 D124 3.14025 0.00000 -0.00005 0.00004 -0.00002 3.14024 Item Value Threshold Converged? Maximum Force 0.000097 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.004241 0.000006 NO RMS Displacement 0.000814 0.000004 NO Predicted change in Energy=-2.369566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977772 7.974641 6.702196 2 9 0 -2.003732 10.818410 2.785509 3 9 0 2.377217 9.357368 -0.093357 4 8 0 1.104617 8.430522 4.457983 5 7 0 1.122000 11.237126 5.084018 6 7 0 2.147312 10.962120 5.936816 7 7 0 2.686438 12.699751 4.577946 8 7 0 -0.488745 7.369302 6.502550 9 7 0 3.757483 4.173524 12.013957 10 6 0 3.054098 11.864074 5.590922 11 6 0 1.466816 12.272180 4.286337 12 6 0 -0.098908 10.448762 5.105000 13 6 0 -0.044064 9.199774 4.166796 14 6 0 -1.345750 8.334818 4.375075 15 6 0 -1.365370 7.101644 3.447845 16 6 0 -1.469243 7.886231 5.812461 17 6 0 -2.190106 7.268020 8.067275 18 6 0 -0.868975 7.018088 7.788558 19 6 0 2.975852 4.657174 11.299699 20 6 0 0.119979 6.419336 8.702720 21 6 0 -0.121934 6.337208 10.085926 22 6 0 0.807266 5.759046 10.939327 23 6 0 2.012885 5.252578 10.422471 24 6 0 2.269759 5.336415 9.043707 25 6 0 1.331063 5.913956 8.198373 26 6 0 0.073218 9.649916 2.707124 27 6 0 1.187388 9.292504 1.939380 28 6 0 1.288363 9.719575 0.621271 29 6 0 0.315847 10.501872 0.011944 30 6 0 -0.800226 10.866320 0.764337 31 6 0 -0.898340 10.438753 2.081168 32 1 0 4.010923 11.925449 6.091239 33 1 0 0.808710 12.676428 3.530667 34 1 0 0.943195 7.997847 5.319767 35 1 0 -2.206505 8.965193 4.139366 36 1 0 -2.740585 7.061676 8.972962 37 1 0 -1.036401 6.743017 10.504658 38 1 0 0.610958 5.703937 12.004300 39 1 0 3.199178 4.947065 8.642999 40 1 0 1.528103 5.970581 7.134626 41 1 0 1.967773 8.684472 2.376829 42 1 0 0.431330 10.814847 -1.019204 43 1 0 -1.592832 11.474995 0.344319 44 1 0 -0.933740 11.093348 4.827578 45 1 0 -0.237253 10.124329 6.136566 46 1 0 -0.482499 6.482586 3.620880 47 1 0 -2.257297 6.498969 3.637859 48 1 0 -1.376859 7.407265 2.399210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937227 0.000000 3 F 8.761700 5.441988 0.000000 4 O 4.680836 4.261573 4.815936 0.000000 5 N 5.483652 3.902393 5.649272 2.875630 0.000000 6 N 5.981415 5.213689 6.244283 3.111775 1.361674 7 N 7.676091 5.361899 5.752235 4.554433 2.200646 8 N 2.569349 5.292252 7.461376 2.800937 4.423437 9 N 9.382268 12.747955 13.242523 9.069316 10.240327 10 C 7.262650 5.877534 6.249222 4.107713 2.093566 11 C 6.637739 4.051004 5.339165 3.862510 1.351492 12 C 4.118273 3.024076 5.860482 2.437292 1.453470 13 C 4.066430 2.892791 4.902687 1.412800 2.520279 14 C 2.865087 3.021240 5.905334 2.453636 3.875020 15 C 3.735340 3.828910 5.624532 2.981129 5.095713 16 C 1.753598 4.248034 7.199874 2.958989 4.298100 17 C 1.727187 6.366872 9.582366 5.023306 5.968557 18 C 2.557774 6.384405 8.839376 4.121016 5.392476 19 C 8.221208 11.629639 12.339040 8.034224 9.239438 20 C 4.002141 7.673029 9.544533 4.799185 6.108203 21 C 4.720872 8.770315 10.908021 6.128633 7.111656 22 C 6.098251 9.999181 11.710371 7.016625 8.024529 23 C 6.793874 10.268149 11.294453 6.819047 8.068926 24 C 6.322935 9.353077 9.983263 5.653311 7.198255 25 C 5.005101 8.029547 9.039044 4.513858 6.170823 26 C 5.298650 2.384376 3.638226 2.369854 3.044472 27 C 6.462952 3.636974 2.356251 2.663310 3.697916 28 C 7.630358 4.090142 1.351847 4.051638 4.716646 29 C 7.873646 3.629505 2.360133 4.967887 5.188104 30 C 6.954257 2.352841 3.620597 4.817111 4.742584 31 C 5.634695 1.364599 4.077649 3.700550 3.706249 32 H 8.051337 6.951939 6.892986 4.829975 3.135946 33 H 6.819300 3.452147 5.158480 4.356052 2.140710 34 H 4.157600 4.802335 5.762519 0.977720 3.252764 35 H 2.853795 2.304009 6.251420 3.369112 4.139202 36 H 2.458891 7.276028 10.661156 6.086408 6.890416 37 H 4.443482 8.782358 11.437024 6.632791 7.364716 38 H 6.793187 10.861885 12.760114 8.038959 8.875113 39 H 7.147562 9.790462 9.820911 5.834040 7.519699 40 H 4.950370 7.408787 8.027144 3.659928 5.666252 41 H 6.608410 4.526982 2.592730 2.267318 3.815789 42 H 8.905548 4.517232 2.601522 6.011480 6.156677 43 H 7.388717 2.561123 4.520751 5.785090 5.467325 44 H 4.173559 2.321748 6.179940 3.373743 2.076656 45 H 3.528674 3.851205 6.799678 2.736282 2.047864 46 H 4.236405 4.670265 5.498901 2.648421 5.226935 47 H 3.476615 4.410030 6.600843 3.963075 5.996762 48 H 4.626070 3.489715 4.910079 3.382798 5.302860 6 7 8 9 10 6 N 0.000000 7 N 2.270803 0.000000 8 N 4.491903 6.496120 0.000000 9 N 9.252531 11.363888 7.656308 0.000000 10 C 1.324925 1.363690 5.795324 10.044635 0.000000 11 C 2.214365 1.324888 5.724861 11.425913 2.094745 12 C 2.449685 3.619791 3.404144 10.098715 3.490083 13 C 3.322794 4.458085 3.000686 10.064436 4.327267 14 C 4.641468 5.945782 2.488540 10.085230 5.769974 15 C 5.782489 7.002362 3.189253 10.401720 6.841434 16 C 4.749318 6.477938 1.305685 8.919720 6.027681 17 C 6.082633 8.090723 2.313710 7.779847 7.399846 18 C 5.299275 7.431708 1.386269 6.881108 6.610877 19 C 8.318614 10.485646 6.509355 1.164057 9.194328 20 C 5.691852 7.940030 2.472595 5.407347 6.923692 21 C 6.614711 8.871682 3.747046 4.842386 7.799903 22 C 7.341173 9.600617 4.894646 3.517455 8.421702 23 C 7.262096 9.490655 5.109251 2.596307 8.254688 24 C 6.427777 8.621796 4.266082 3.519662 7.426120 25 C 5.591499 7.809709 2.881935 4.845131 6.720980 26 C 4.056433 4.430618 4.463436 11.409725 4.701535 27 C 4.437180 4.562730 5.227872 11.589066 4.840593 28 C 5.526004 5.146973 6.578095 12.909242 5.693341 29 C 6.218536 5.594528 7.251781 13.997898 6.362280 30 C 5.954133 5.482874 6.727054 13.860743 6.256777 31 C 4.941247 4.919008 5.397955 12.632896 5.474640 32 H 2.103544 2.154962 6.416749 9.758851 1.081479 33 H 3.243495 2.150162 6.219410 12.367734 3.153782 34 H 3.258459 5.069229 1.960739 8.207182 4.413292 35 H 5.116079 6.170912 3.328995 10.979000 6.179359 36 H 6.951488 8.975335 3.356837 7.733948 8.251035 37 H 6.985845 9.190654 4.087667 5.644608 8.191594 38 H 8.174547 10.411520 5.852524 3.498982 9.222127 39 H 6.679126 8.768791 4.904031 3.503346 7.561828 40 H 5.170457 7.291096 2.534485 5.657510 6.280521 41 H 4.230061 4.635068 4.978527 10.790085 4.649771 42 H 7.166066 6.321903 8.324369 15.001125 7.188433 43 H 6.747424 6.142944 7.483284 14.768811 7.019415 44 H 3.277272 3.968442 4.107563 11.024318 4.132744 45 H 2.535339 4.196435 2.790585 9.268965 3.762637 46 H 5.687327 7.043527 3.015017 9.682610 6.734167 47 H 6.678734 7.985860 3.477314 10.570917 7.798059 48 H 6.129553 7.019093 4.198522 11.369340 7.048656 11 12 13 14 15 11 C 0.000000 12 C 2.539006 0.000000 13 C 3.425891 1.563076 0.000000 14 C 4.839547 2.560501 1.576678 0.000000 15 C 5.954728 3.943766 2.581645 1.543003 0.000000 16 C 5.494183 2.990800 2.542586 1.510815 2.493547 17 C 7.260178 4.823412 4.852928 3.934888 4.695424 18 C 6.732530 4.423123 4.307829 3.689575 4.369804 19 C 10.461967 9.020584 8.979610 8.952750 9.299099 20 C 7.454810 5.406272 5.322814 4.954386 5.503228 21 C 8.448861 6.458717 6.575443 6.172682 6.796662 22 C 9.333713 7.540157 7.643987 7.372889 7.914874 23 C 9.339440 7.728874 7.677555 7.573086 7.967249 24 C 8.448794 6.874598 6.638040 6.622572 6.902454 25 C 7.466557 5.672587 5.379701 5.257710 5.590069 26 C 3.363376 2.533297 1.532001 2.554410 3.018592 27 C 3.803256 3.607304 2.546852 3.642329 3.686720 28 C 4.469938 4.749743 3.823127 4.790317 4.678181 29 C 4.767510 5.110192 4.368958 5.147226 5.117954 30 C 4.418191 4.416737 3.863404 4.443369 4.657617 31 C 3.717282 3.127739 2.571906 3.144634 3.636237 32 H 3.138531 4.477051 5.251257 6.673215 7.691629 33 H 1.080535 2.874855 3.635795 4.919786 5.984288 34 H 4.428552 2.671907 1.936143 2.499052 3.104311 35 H 4.944800 2.752343 2.175301 1.092626 2.158362 36 H 8.174108 5.780307 5.911169 4.970617 5.693833 37 H 8.689376 6.615719 6.869416 6.340451 7.073573 38 H 10.170607 8.403428 8.606764 8.303934 8.892265 39 H 8.697062 7.325536 6.974276 7.095661 7.243406 40 H 6.915682 5.178866 4.659121 4.632900 4.821187 41 H 4.094976 3.850559 2.741716 3.885187 3.842169 42 H 5.598644 6.158007 5.452437 6.197322 6.080340 43 H 5.053360 5.094021 4.710270 5.115540 5.367477 44 H 2.728600 1.090596 2.194033 2.825597 4.245429 45 H 3.307637 1.090195 2.184518 2.744807 4.199821 46 H 6.145085 4.252095 2.805951 2.178250 1.092078 47 H 6.900688 4.734132 3.531646 2.178244 1.093094 48 H 5.942654 4.266751 2.848472 2.182971 1.092323 16 17 18 19 20 16 C 0.000000 17 C 2.446633 0.000000 18 C 2.240302 1.373149 0.000000 19 C 7.765014 6.629645 5.717054 0.000000 20 C 3.609847 2.541760 1.473846 4.243292 0.000000 21 C 4.741014 3.036231 2.509894 3.727202 1.406601 22 C 5.999347 4.417004 3.784483 2.459015 2.431206 23 C 6.349293 5.222459 4.284814 1.432250 2.811043 24 C 5.560813 4.957309 3.775589 2.459560 2.431162 25 C 4.174225 3.774825 2.495440 3.728679 1.405880 26 C 3.890102 6.287073 5.799588 10.353024 6.810727 27 C 4.902657 7.284031 6.604126 10.597191 7.425444 28 C 6.157434 8.576296 7.957521 11.937518 8.807185 29 C 6.608640 9.034709 8.603272 12.986513 9.603908 30 C 5.900176 8.259083 8.009576 12.798677 9.145511 31 C 4.556736 6.896063 6.654030 11.550642 7.812658 32 H 6.813605 8.003070 7.125763 9.001514 7.230253 33 H 5.774222 7.669719 7.277436 11.373777 8.147127 34 H 2.464764 4.230724 3.215403 7.145024 3.822794 35 H 2.122961 4.278918 4.347046 9.832915 5.719975 36 H 3.504992 1.079757 2.215319 6.623668 2.944224 37 H 4.848814 2.747270 2.735122 4.591406 2.165402 38 H 6.886836 5.078629 4.657217 2.680466 3.413691 39 H 6.200386 5.895987 4.644251 2.681785 3.413593 40 H 3.794985 4.047006 2.696457 4.600962 2.154789 41 H 4.924818 7.188565 6.333308 9.841390 6.968649 42 H 7.672068 10.100298 9.678991 14.005246 10.673953 43 H 6.541795 8.814728 8.706589 13.688532 9.917473 44 H 3.397405 5.167904 5.037792 9.929632 6.162259 45 H 2.575252 3.962293 3.574476 8.177515 4.521032 46 H 2.783327 4.827345 4.219676 8.617225 5.117819 47 H 2.697113 4.496185 4.407406 9.459484 5.595587 48 H 3.447931 5.727802 5.427198 10.282402 6.553683 21 22 23 24 25 21 C 0.000000 22 C 1.387796 0.000000 23 C 2.418085 1.406118 0.000000 24 C 2.794281 2.431230 1.404992 0.000000 25 C 2.419338 2.794850 2.418452 1.388990 0.000000 26 C 8.090664 9.134926 9.089855 7.973918 6.759689 27 C 8.764378 9.676201 9.432141 8.203269 7.114087 28 C 10.149337 11.062528 10.795485 9.545295 8.479212 29 C 10.909683 11.922399 11.781939 10.586428 9.439135 30 C 10.385806 11.497770 11.519863 10.418860 9.183312 31 C 9.027825 10.162467 10.244460 9.194980 7.928696 32 H 8.016637 8.473010 8.202374 7.427254 6.910841 33 H 9.166419 10.135996 10.201007 9.295379 8.233551 34 H 5.158342 6.050633 5.892226 4.765577 3.574832 35 H 6.827395 8.099486 8.429957 7.566871 6.188698 36 H 2.936133 4.260362 5.288609 5.299536 4.300647 37 H 1.084559 2.134537 3.395042 3.878609 3.407518 38 H 2.149028 1.084315 2.161320 3.413474 3.879141 39 H 3.878701 3.413749 2.160359 1.084425 2.149982 40 H 3.401061 3.878158 3.400069 2.144018 1.083324 41 H 8.325065 9.122569 8.747130 7.466454 6.478544 42 H 11.986629 12.988800 12.819988 11.604104 10.478168 43 H 11.111224 12.275453 12.380986 11.326126 10.057857 44 H 7.136535 8.296949 8.608137 7.821793 6.581619 45 H 5.472935 6.573677 6.867754 6.136831 4.943471 46 H 6.476724 7.466369 7.348571 6.188351 4.956389 47 H 6.794374 7.953017 8.112885 7.146255 5.832397 48 H 7.861645 8.967755 8.972499 7.857199 6.572146 26 27 28 29 30 26 C 0.000000 27 C 1.399482 0.000000 28 C 2.414997 1.389243 0.000000 29 C 2.837021 2.436630 1.388905 0.000000 30 C 2.452951 2.794322 2.386985 1.394466 0.000000 31 C 1.399289 2.384167 2.725837 2.399983 1.387979 32 H 5.668845 5.669452 6.496057 7.255204 7.255674 33 H 3.221637 3.758528 4.175839 4.165695 3.676649 34 H 3.211245 3.628055 5.015910 5.902262 5.658587 35 H 2.778003 4.057781 5.015993 5.075357 4.121010 36 H 7.340110 8.359237 9.646118 10.073558 9.253207 37 H 8.395407 9.209186 10.580442 11.227404 10.579757 38 H 10.114217 10.701060 12.089564 12.919902 12.449033 39 H 8.192865 8.238242 9.527653 10.661359 10.635137 40 H 5.937758 6.175908 7.519057 8.528467 8.364805 41 H 2.151863 1.081696 2.148260 3.409470 3.875876 42 H 3.920565 3.412092 2.150648 1.083770 2.168040 43 H 3.418988 3.877771 3.385186 2.168062 1.084031 44 H 2.755682 4.010475 4.951567 5.010153 4.071768 45 H 3.475994 4.509757 5.736707 6.161125 5.452370 46 H 3.343016 3.675814 4.755177 5.460443 5.241939 47 H 4.028155 4.749160 5.660725 5.982605 5.427148 48 H 2.688311 3.215732 3.951108 4.259212 3.869158 31 32 33 34 35 31 C 0.000000 32 H 6.510898 0.000000 33 H 3.165794 4.168293 0.000000 34 H 4.453964 5.043033 5.010796 0.000000 35 H 2.849360 7.157467 4.820301 3.499960 0.000000 36 H 7.892740 8.805878 8.587288 5.271858 5.222286 37 H 9.199603 8.474158 9.340575 5.690034 6.842817 38 H 11.097973 9.232078 10.975299 7.074983 8.968337 39 H 9.487144 7.474507 9.570440 5.043867 8.102436 40 H 7.168655 6.535557 7.646857 2.783099 5.646820 41 H 3.373354 5.336219 4.313986 3.190940 4.539817 42 H 3.394374 8.037744 4.930438 6.955577 6.081960 43 H 2.138402 8.039407 4.166972 6.578531 4.591087 44 H 2.823564 5.170970 2.687797 3.653390 2.573443 45 H 4.120941 4.614444 3.794465 2.565646 3.034857 46 H 4.265547 7.477853 6.327641 2.686045 3.066654 47 H 4.448814 8.646175 6.897310 3.913898 2.517211 48 H 3.085458 7.941867 5.815581 3.776386 2.478628 36 37 38 39 40 36 H 0.000000 37 H 2.313412 0.000000 38 H 4.718612 2.458131 0.000000 39 H 6.313576 4.962998 4.309302 0.000000 40 H 4.774062 4.304702 4.962457 2.472906 0.000000 41 H 8.265052 8.880085 10.169205 7.399287 5.495010 42 H 11.135113 12.309892 13.991616 11.638299 9.547501 43 H 9.759519 11.222019 13.195338 11.595055 9.281545 44 H 6.058324 7.152982 9.106985 8.331581 6.133994 45 H 4.867407 5.581409 7.395243 6.700397 4.622361 46 H 5.837729 6.910935 8.490210 6.413598 4.080573 47 H 5.386421 6.978758 8.880107 7.565246 5.180330 48 H 6.722604 8.139743 9.955425 8.122659 5.738207 41 42 43 44 45 41 H 0.000000 42 H 4.293274 0.000000 43 H 4.959438 2.528284 0.000000 44 H 4.497514 6.010477 4.547490 0.000000 45 H 4.590311 7.220033 6.100166 1.771312 0.000000 46 H 3.521335 6.413576 6.073948 4.787365 4.432958 47 H 4.921162 6.895198 6.004145 4.927022 4.844310 48 H 3.580269 5.154292 4.562417 4.436274 4.759093 46 47 48 46 H 0.000000 47 H 1.774954 0.000000 48 H 1.774088 1.770430 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): 0.2272126 0.0712772 0.0647946 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 3103.2555408277 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000090 -0.000086 0.000306 Rot= 1.000000 0.000009 0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40892592. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 3683. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 2950 906. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 3683. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 3690 3689. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954859 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001990 0.000035919 0.000020192 2 9 -0.000003462 0.000005627 -0.000019200 3 9 0.000024017 -0.000007146 -0.000015065 4 8 0.000005851 0.000003501 -0.000030737 5 7 0.000000122 0.000033130 -0.000009976 6 7 0.000010549 -0.000006006 -0.000001012 7 7 0.000023867 0.000013060 -0.000008209 8 7 -0.000014421 0.000019271 0.000014497 9 7 -0.000001077 -0.000042415 -0.000022492 10 6 -0.000014390 -0.000011439 0.000009762 11 6 -0.000011860 -0.000025875 0.000015481 12 6 -0.000010270 -0.000025781 0.000011342 13 6 -0.000024364 0.000018735 -0.000009125 14 6 -0.000010175 -0.000010834 -0.000002028 15 6 0.000004340 0.000006879 0.000004540 16 6 0.000033786 -0.000046508 -0.000013143 17 6 -0.000009331 -0.000026877 -0.000029879 18 6 0.000015486 0.000012599 0.000014553 19 6 0.000006191 0.000072656 0.000051519 20 6 0.000005832 0.000000888 -0.000007472 21 6 0.000001229 0.000003698 -0.000020605 22 6 0.000020042 -0.000016105 0.000004899 23 6 -0.000006927 -0.000030309 -0.000026039 24 6 -0.000001329 -0.000010224 0.000010559 25 6 -0.000024309 0.000014829 0.000006542 26 6 0.000005635 -0.000014419 0.000011207 27 6 0.000001998 0.000000675 -0.000001009 28 6 -0.000032556 0.000009383 0.000027967 29 6 0.000012487 -0.000006198 -0.000005307 30 6 -0.000000327 -0.000000291 0.000003330 31 6 -0.000007553 0.000006657 0.000018052 32 1 0.000005817 0.000001446 -0.000000299 33 1 -0.000006389 0.000003249 -0.000001088 34 1 -0.000006747 0.000005651 -0.000001707 35 1 0.000005091 0.000011233 0.000001737 36 1 -0.000005353 -0.000001251 0.000001591 37 1 -0.000003289 -0.000000065 0.000001023 38 1 0.000002353 -0.000003738 -0.000000515 39 1 -0.000003067 -0.000001586 0.000001515 40 1 -0.000002130 0.000001620 -0.000006606 41 1 0.000005498 -0.000005988 0.000000664 42 1 -0.000001834 0.000002524 -0.000002033 43 1 -0.000001381 0.000003256 -0.000002090 44 1 0.000012112 0.000007488 -0.000005399 45 1 0.000007484 0.000003699 0.000009170 46 1 0.000002899 -0.000003985 -0.000000531 47 1 -0.000009236 -0.000005203 0.000001999 48 1 -0.000002898 0.000004570 -0.000000575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072656 RMS 0.000015521 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 0.000068723 RMS 0.000010709 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.02D-07 DEPred=-2.37D-07 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.84D-03 DXMaxT set to 1.14D-01 ITU= 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00207 0.00232 0.00352 0.00706 0.00899 Eigenvalues --- 0.00912 0.01098 0.01215 0.01522 0.01551 Eigenvalues --- 0.01737 0.01798 0.01915 0.02010 0.02021 Eigenvalues --- 0.02084 0.02093 0.02117 0.02126 0.02129 Eigenvalues --- 0.02129 0.02156 0.02159 0.02161 0.02167 Eigenvalues --- 0.02188 0.02194 0.02205 0.02220 0.02225 Eigenvalues --- 0.02295 0.02390 0.02440 0.02478 0.02741 Eigenvalues --- 0.03168 0.04326 0.04404 0.05052 0.05370 Eigenvalues --- 0.05492 0.05559 0.05787 0.06005 0.06539 Eigenvalues --- 0.07149 0.08007 0.08250 0.09711 0.12729 Eigenvalues --- 0.15418 0.15837 0.15979 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16001 Eigenvalues --- 0.16006 0.16020 0.16100 0.16676 0.17609 Eigenvalues --- 0.18348 0.19095 0.20308 0.22026 0.22113 Eigenvalues --- 0.22387 0.22819 0.23068 0.23423 0.23677 Eigenvalues --- 0.23802 0.24340 0.24650 0.24795 0.24934 Eigenvalues --- 0.24999 0.25010 0.25019 0.25362 0.25776 Eigenvalues --- 0.26660 0.28154 0.28530 0.28750 0.29322 Eigenvalues --- 0.29883 0.31914 0.32077 0.34248 0.34354 Eigenvalues --- 0.34489 0.34598 0.34827 0.34924 0.35226 Eigenvalues --- 0.35291 0.35358 0.35386 0.35424 0.35469 Eigenvalues --- 0.35549 0.35697 0.35808 0.35933 0.36055 Eigenvalues --- 0.37235 0.38218 0.40556 0.41148 0.41862 Eigenvalues --- 0.42409 0.42670 0.44553 0.44816 0.45115 Eigenvalues --- 0.45998 0.46072 0.46206 0.46377 0.46745 Eigenvalues --- 0.47118 0.47509 0.48202 0.49185 0.50652 Eigenvalues --- 0.51202 0.51717 0.52695 0.54190 0.58426 Eigenvalues --- 0.61791 0.63395 1.25191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-7.22300122D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53606 0.30109 0.08001 0.03958 0.04325 Iteration 1 RMS(Cart)= 0.00052723 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31382 0.00001 0.00004 -0.00002 0.00002 3.31384 R2 3.26391 -0.00001 0.00001 -0.00005 -0.00003 3.26388 R3 2.57872 -0.00001 0.00000 -0.00002 -0.00002 2.57870 R4 2.55462 0.00003 0.00001 0.00005 0.00006 2.55468 R5 2.66980 -0.00001 -0.00003 0.00007 0.00004 2.66985 R6 1.84762 0.00000 0.00006 -0.00008 -0.00002 1.84760 R7 2.57319 0.00001 0.00001 0.00000 0.00001 2.57320 R8 2.55395 -0.00002 -0.00002 -0.00002 -0.00004 2.55391 R9 2.74666 0.00001 -0.00003 0.00007 0.00004 2.74669 R10 2.50375 -0.00001 0.00000 -0.00001 -0.00001 2.50374 R11 2.57700 0.00001 -0.00003 0.00005 0.00002 2.57702 R12 2.50368 0.00002 0.00000 0.00004 0.00004 2.50372 R13 2.46739 -0.00001 -0.00004 0.00004 0.00000 2.46738 R14 2.61967 0.00000 0.00000 0.00000 0.00000 2.61967 R15 2.19975 0.00000 -0.00002 0.00003 0.00001 2.19976 R16 2.04370 0.00000 0.00002 -0.00002 0.00000 2.04370 R17 2.04192 0.00001 0.00003 -0.00003 0.00000 2.04192 R18 2.95379 0.00001 0.00000 0.00001 0.00001 2.95380 R19 2.06093 0.00000 0.00003 -0.00005 -0.00001 2.06091 R20 2.06017 0.00001 0.00003 -0.00003 0.00000 2.06017 R21 2.97949 0.00000 -0.00011 0.00011 0.00000 2.97949 R22 2.89506 -0.00002 -0.00002 -0.00002 -0.00003 2.89503 R23 2.91585 0.00000 0.00003 -0.00004 -0.00001 2.91584 R24 2.85503 0.00001 0.00002 0.00000 0.00001 2.85504 R25 2.06476 0.00000 0.00004 -0.00004 0.00000 2.06476 R26 2.06373 0.00001 0.00003 -0.00003 0.00000 2.06373 R27 2.06565 0.00001 0.00004 -0.00004 0.00000 2.06565 R28 2.06419 0.00000 0.00003 -0.00005 -0.00001 2.06418 R29 2.59487 0.00000 0.00000 0.00000 0.00000 2.59488 R30 2.04044 0.00000 0.00002 -0.00002 0.00000 2.04044 R31 2.78517 0.00000 -0.00002 0.00002 0.00000 2.78516 R32 2.70656 0.00001 0.00004 -0.00003 0.00000 2.70656 R33 2.65809 -0.00001 -0.00002 0.00001 0.00000 2.65809 R34 2.65673 -0.00002 -0.00004 0.00001 -0.00002 2.65671 R35 2.62255 0.00002 0.00001 0.00002 0.00003 2.62258 R36 2.04952 0.00000 0.00003 -0.00004 -0.00001 2.04951 R37 2.65718 -0.00002 -0.00002 0.00000 -0.00002 2.65716 R38 2.04906 0.00000 0.00002 -0.00003 -0.00001 2.04905 R39 2.65505 0.00000 -0.00002 0.00001 0.00000 2.65505 R40 2.62481 0.00002 0.00001 0.00001 0.00003 2.62484 R41 2.04927 0.00000 0.00002 -0.00003 -0.00001 2.04925 R42 2.04719 0.00001 0.00002 -0.00002 0.00000 2.04719 R43 2.64464 0.00000 0.00000 0.00001 0.00001 2.64465 R44 2.64427 0.00002 0.00002 -0.00002 0.00000 2.64428 R45 2.62529 -0.00001 0.00000 -0.00002 -0.00002 2.62527 R46 2.04411 0.00001 0.00000 0.00000 0.00001 2.04412 R47 2.62465 -0.00001 -0.00002 0.00001 -0.00001 2.62464 R48 2.63516 0.00001 0.00002 -0.00002 0.00001 2.63517 R49 2.04803 0.00000 0.00001 -0.00001 0.00000 2.04803 R50 2.62290 0.00001 0.00000 0.00002 0.00002 2.62292 R51 2.04852 0.00000 0.00002 -0.00003 0.00000 2.04852 A1 1.55887 0.00000 -0.00001 -0.00001 -0.00002 1.55885 A2 1.86334 -0.00002 -0.00009 0.00011 0.00003 1.86336 A3 1.90944 0.00000 -0.00001 0.00002 0.00001 1.90945 A4 2.11054 0.00000 -0.00002 0.00000 -0.00002 2.11052 A5 2.26300 0.00000 0.00003 -0.00001 0.00001 2.26301 A6 1.78683 0.00000 0.00000 0.00000 0.00000 1.78683 A7 1.78638 -0.00001 0.00001 -0.00003 -0.00002 1.78636 A8 1.96561 0.00001 0.00003 -0.00002 0.00001 1.96561 A9 2.01150 0.00000 0.00000 0.00000 0.00000 2.01150 A10 2.12161 0.00000 0.00001 0.00000 0.00001 2.12162 A11 2.15005 -0.00001 -0.00001 0.00000 -0.00001 2.15004 A12 1.93063 0.00000 0.00000 0.00000 0.00001 1.93064 A13 2.14587 0.00000 0.00005 -0.00008 -0.00003 2.14584 A14 2.20664 0.00000 -0.00005 0.00007 0.00002 2.20666 A15 1.97716 0.00001 -0.00003 0.00004 0.00001 1.97717 A16 1.89521 -0.00001 0.00000 -0.00009 -0.00009 1.89512 A17 1.85633 -0.00001 -0.00008 0.00006 -0.00002 1.85631 A18 1.92458 0.00000 0.00006 -0.00005 0.00000 1.92458 A19 1.91199 0.00000 0.00000 0.00005 0.00005 1.91204 A20 1.89594 0.00000 0.00005 -0.00001 0.00005 1.89599 A21 1.91760 0.00000 -0.00002 0.00001 -0.00001 1.91759 A22 1.92337 0.00000 -0.00002 0.00006 0.00004 1.92341 A23 1.86933 -0.00003 -0.00011 0.00001 -0.00010 1.86923 A24 1.90721 -0.00001 0.00000 -0.00001 -0.00001 1.90720 A25 1.91749 0.00002 0.00010 -0.00007 0.00003 1.91753 A26 1.92864 0.00001 0.00006 0.00000 0.00005 1.92869 A27 1.94933 0.00000 0.00002 0.00002 0.00004 1.94937 A28 1.93483 0.00000 0.00005 0.00000 0.00004 1.93488 A29 1.88114 -0.00001 -0.00006 -0.00001 -0.00007 1.88107 A30 1.91069 -0.00001 -0.00009 0.00010 0.00000 1.91069 A31 1.89804 0.00000 0.00003 -0.00002 0.00001 1.89806 A32 1.88825 0.00000 0.00005 -0.00009 -0.00004 1.88821 A33 1.92575 0.00000 -0.00006 0.00010 0.00004 1.92579 A34 1.92469 0.00000 0.00004 -0.00006 -0.00002 1.92468 A35 1.93202 -0.00001 0.00003 -0.00007 -0.00004 1.93198 A36 1.89607 0.00000 -0.00001 0.00002 0.00000 1.89608 A37 1.89570 0.00000 -0.00001 0.00003 0.00002 1.89571 A38 1.88868 0.00000 0.00001 -0.00003 -0.00001 1.88867 A39 1.97991 0.00000 -0.00001 0.00001 0.00000 1.97991 A40 2.13893 -0.00003 -0.00005 -0.00006 -0.00011 2.13882 A41 2.16399 0.00003 0.00007 0.00005 0.00011 2.16410 A42 1.93137 0.00001 0.00000 0.00003 0.00003 1.93140 A43 2.10438 -0.00001 0.00001 -0.00005 -0.00003 2.10434 A44 2.24718 0.00000 -0.00001 0.00002 0.00001 2.24719 A45 1.98895 -0.00001 -0.00001 -0.00002 -0.00003 1.98892 A46 2.08780 0.00000 -0.00001 0.00003 0.00002 2.08782 A47 2.20636 0.00001 0.00002 -0.00001 0.00001 2.20637 A48 2.11561 0.00001 0.00001 0.00000 0.00001 2.11562 A49 2.09619 0.00000 0.00000 0.00001 0.00001 2.09620 A50 2.07138 -0.00001 -0.00001 0.00000 -0.00002 2.07136 A51 2.11050 0.00001 0.00001 0.00000 0.00001 2.11051 A52 2.09766 0.00000 -0.00002 0.00002 0.00000 2.09766 A53 2.07489 0.00000 0.00001 -0.00002 -0.00001 2.07488 A54 2.09220 0.00000 0.00002 -0.00003 0.00000 2.09220 A55 2.09893 0.00000 0.00002 -0.00001 0.00000 2.09893 A56 2.09202 0.00000 -0.00004 0.00004 0.00000 2.09202 A57 2.09564 -0.00001 0.00001 -0.00002 -0.00001 2.09563 A58 2.09778 0.00001 0.00003 -0.00002 0.00001 2.09779 A59 2.08976 -0.00001 -0.00005 0.00005 0.00000 2.08976 A60 2.09265 0.00000 0.00004 -0.00004 0.00000 2.09264 A61 2.09196 0.00000 -0.00004 0.00004 0.00000 2.09196 A62 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A63 2.10984 0.00000 0.00000 0.00002 0.00002 2.10986 A64 2.08306 0.00000 -0.00001 -0.00001 -0.00001 2.08305 A65 2.09026 0.00000 0.00001 -0.00001 0.00000 2.09025 A66 2.10435 -0.00005 -0.00005 -0.00002 -0.00007 2.10428 A67 2.13970 0.00005 0.00004 0.00002 0.00007 2.13976 A68 2.03906 0.00000 0.00001 -0.00001 0.00000 2.03906 A69 2.09423 0.00001 -0.00001 0.00001 0.00000 2.09423 A70 2.08986 0.00000 0.00000 0.00002 0.00002 2.08988 A71 2.09910 0.00000 0.00001 -0.00003 -0.00002 2.09908 A72 2.06888 0.00000 0.00000 -0.00002 -0.00001 2.06886 A73 2.07485 0.00000 -0.00002 0.00002 0.00000 2.07486 A74 2.13946 0.00000 0.00002 0.00000 0.00001 2.13947 A75 2.06112 0.00000 -0.00002 0.00000 -0.00001 2.06111 A76 2.10070 0.00000 0.00001 0.00001 0.00002 2.10073 A77 2.12136 0.00000 0.00001 -0.00001 -0.00001 2.12135 A78 2.08055 0.00001 0.00002 0.00000 0.00002 2.08057 A79 2.12103 -0.00001 0.00000 -0.00002 -0.00002 2.12101 A80 2.08160 0.00000 -0.00002 0.00003 0.00001 2.08161 A81 2.08103 0.00003 0.00004 -0.00001 0.00003 2.08107 A82 2.05020 -0.00002 -0.00002 0.00000 -0.00001 2.05019 A83 2.15195 -0.00001 -0.00002 0.00000 -0.00002 2.15193 A84 3.14016 0.00005 0.00049 0.00017 0.00066 3.14082 A85 3.14163 0.00007 0.00088 0.00036 0.00124 3.14288 D1 0.00122 -0.00002 -0.00013 -0.00045 -0.00058 0.00064 D2 3.11529 -0.00001 -0.00008 -0.00032 -0.00040 3.11489 D3 0.00579 0.00002 0.00014 0.00044 0.00058 0.00637 D4 -3.11328 0.00001 0.00005 0.00013 0.00018 -3.11311 D5 1.25549 -0.00001 -0.00031 0.00027 -0.00004 1.25545 D6 -0.84700 0.00000 -0.00028 0.00024 -0.00004 -0.84704 D7 -2.94569 0.00000 -0.00027 0.00020 -0.00007 -2.94575 D8 0.00068 0.00000 0.00006 -0.00003 0.00002 0.00071 D9 3.12264 0.00000 -0.00022 0.00013 -0.00009 3.12256 D10 -0.00165 0.00000 -0.00005 0.00003 -0.00001 -0.00166 D11 -3.13370 0.00000 -0.00005 0.00013 0.00008 -3.13362 D12 -3.12136 0.00000 0.00026 -0.00015 0.00011 -3.12125 D13 0.02977 0.00000 0.00025 -0.00005 0.00020 0.02997 D14 -1.55173 0.00000 -0.00045 0.00054 0.00009 -1.55164 D15 2.58709 0.00000 -0.00050 0.00065 0.00015 2.58724 D16 0.54956 0.00001 -0.00052 0.00067 0.00015 0.54971 D17 1.56580 0.00000 -0.00079 0.00074 -0.00004 1.56576 D18 -0.57856 0.00000 -0.00084 0.00085 0.00001 -0.57855 D19 -2.61609 0.00000 -0.00086 0.00087 0.00001 -2.61608 D20 0.00048 0.00000 -0.00005 0.00003 -0.00003 0.00045 D21 3.13438 0.00000 -0.00004 0.00004 0.00000 3.13438 D22 -0.00143 0.00000 0.00003 -0.00001 0.00002 -0.00141 D23 -3.13519 0.00000 0.00001 -0.00002 -0.00001 -3.13520 D24 0.00179 0.00000 0.00001 -0.00001 0.00000 0.00179 D25 3.13343 0.00000 0.00002 -0.00012 -0.00010 3.13333 D26 -0.00791 0.00002 0.00009 0.00032 0.00041 -0.00750 D27 -3.12152 0.00001 0.00004 0.00019 0.00023 -3.12129 D28 0.01267 0.00000 0.00002 0.00003 0.00005 0.01272 D29 -3.14153 0.00000 -0.00004 -0.00005 -0.00010 3.14156 D30 0.92631 -0.00001 -0.00032 0.00043 0.00011 0.92642 D31 3.03855 -0.00001 -0.00037 0.00051 0.00014 3.03869 D32 -1.12597 0.00002 -0.00024 0.00046 0.00022 -1.12575 D33 3.05434 -0.00001 -0.00030 0.00031 0.00000 3.05435 D34 -1.11661 -0.00001 -0.00035 0.00038 0.00003 -1.11657 D35 1.00206 0.00001 -0.00022 0.00033 0.00011 1.00218 D36 -1.14308 0.00000 -0.00020 0.00029 0.00009 -1.14299 D37 0.96915 0.00000 -0.00025 0.00037 0.00012 0.96928 D38 3.08783 0.00002 -0.00012 0.00032 0.00020 3.08803 D39 -1.05703 0.00001 -0.00002 -0.00018 -0.00020 -1.05723 D40 1.07884 0.00001 -0.00009 -0.00004 -0.00013 1.07870 D41 -3.14087 0.00001 -0.00003 -0.00016 -0.00020 -3.14106 D42 3.11743 0.00001 0.00003 -0.00023 -0.00020 3.11723 D43 -1.02988 0.00001 -0.00004 -0.00009 -0.00014 -1.03002 D44 1.03360 0.00001 0.00001 -0.00021 -0.00020 1.03340 D45 1.00553 -0.00002 -0.00013 -0.00014 -0.00027 1.00526 D46 3.14140 -0.00002 -0.00020 0.00000 -0.00020 3.14120 D47 -1.07830 -0.00002 -0.00015 -0.00012 -0.00027 -1.07857 D48 -0.01095 0.00000 -0.00010 0.00001 -0.00009 -0.01104 D49 -3.13918 0.00000 -0.00008 0.00007 -0.00001 -3.13920 D50 2.07114 0.00000 -0.00014 -0.00001 -0.00014 2.07099 D51 -1.05710 0.00000 -0.00012 0.00005 -0.00007 -1.05717 D52 -2.10627 0.00000 -0.00004 -0.00006 -0.00010 -2.10637 D53 1.04868 0.00000 -0.00002 0.00000 -0.00002 1.04865 D54 1.00924 0.00000 -0.00016 0.00003 -0.00013 1.00912 D55 3.10395 0.00000 -0.00018 0.00008 -0.00010 3.10385 D56 -1.08972 0.00000 -0.00012 -0.00003 -0.00015 -1.08987 D57 -1.14040 0.00000 -0.00016 -0.00005 -0.00021 -1.14061 D58 0.95431 0.00000 -0.00019 0.00000 -0.00019 0.95412 D59 3.04382 0.00000 -0.00013 -0.00011 -0.00024 3.04358 D60 3.08306 0.00000 -0.00019 0.00002 -0.00017 3.08289 D61 -1.10542 0.00000 -0.00022 0.00007 -0.00015 -1.10557 D62 0.98410 0.00000 -0.00015 -0.00005 -0.00020 0.98390 D63 2.35805 0.00000 0.00036 -0.00014 0.00022 2.35827 D64 -0.81399 0.00000 0.00041 0.00000 0.00042 -0.81358 D65 -1.76693 0.00000 0.00035 -0.00005 0.00030 -1.76663 D66 1.34421 0.00001 0.00041 0.00009 0.00050 1.34471 D67 0.29890 0.00000 0.00036 -0.00007 0.00030 0.29919 D68 -2.87315 0.00001 0.00042 0.00007 0.00050 -2.87266 D69 -0.01148 -0.00002 -0.00012 -0.00037 -0.00049 -0.01196 D70 -3.13945 -0.00001 -0.00005 -0.00028 -0.00033 -3.13978 D71 3.10525 0.00000 -0.00002 -0.00002 -0.00004 3.10521 D72 -0.02272 0.00000 0.00005 0.00007 0.00012 -0.02260 D73 2.87943 0.00001 -0.00005 0.00029 0.00023 2.87967 D74 -0.26449 0.00001 -0.00008 0.00031 0.00024 -0.26425 D75 -0.27648 0.00000 -0.00012 0.00019 0.00006 -0.27642 D76 2.86279 0.00000 -0.00015 0.00021 0.00007 2.86285 D77 3.12927 0.00000 -0.00004 0.00007 0.00003 3.12930 D78 -0.03058 0.00000 -0.00006 0.00011 0.00005 -0.03053 D79 -0.01003 0.00000 -0.00001 0.00004 0.00003 -0.01001 D80 3.11331 0.00000 -0.00004 0.00008 0.00005 3.11335 D81 -3.13231 0.00000 0.00004 -0.00006 -0.00002 -3.13233 D82 0.00104 0.00000 0.00007 -0.00009 -0.00002 0.00102 D83 0.00702 0.00000 0.00002 -0.00004 -0.00002 0.00700 D84 3.14037 0.00000 0.00004 -0.00006 -0.00002 3.14035 D85 0.00608 0.00000 0.00001 0.00000 0.00001 0.00609 D86 3.13854 0.00000 -0.00001 -0.00001 -0.00001 3.13853 D87 -3.11750 0.00000 0.00003 -0.00004 -0.00001 -3.11750 D88 0.01497 0.00000 0.00002 -0.00005 -0.00003 0.01494 D89 3.13966 0.00000 -0.00001 -0.00008 -0.00009 3.13956 D90 0.00102 0.00000 -0.00001 -0.00005 -0.00005 0.00097 D91 0.00716 0.00000 0.00000 -0.00007 -0.00007 0.00708 D92 -3.13148 0.00000 0.00001 -0.00004 -0.00003 -3.13151 D93 3.14057 0.00000 0.00002 0.00009 0.00010 3.14067 D94 0.00225 0.00000 -0.00001 0.00006 0.00006 0.00231 D95 -0.00399 0.00000 0.00001 0.00005 0.00006 -0.00393 D96 3.14088 0.00000 -0.00001 0.00003 0.00001 3.14090 D97 -0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00013 D98 -3.13342 0.00000 -0.00004 0.00002 -0.00002 -3.13344 D99 3.13820 0.00000 0.00001 0.00001 0.00002 3.13822 D100 0.00488 0.00000 -0.00002 0.00004 0.00002 0.00491 D101 -3.12928 0.00000 0.00001 0.00004 0.00005 -3.12923 D102 0.01127 0.00000 -0.00005 0.00014 0.00009 0.01137 D103 -0.00030 0.00000 0.00000 -0.00001 -0.00002 -0.00032 D104 3.14026 0.00000 -0.00007 0.00009 0.00002 3.14028 D105 -0.01016 0.00000 -0.00007 -0.00005 -0.00011 -0.01027 D106 3.12950 0.00000 -0.00002 0.00000 -0.00002 3.12948 D107 -3.13886 0.00000 -0.00005 0.00001 -0.00004 -3.13890 D108 0.00079 0.00000 -0.00001 0.00006 0.00006 0.00085 D109 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14143 D110 -0.00037 0.00000 0.00003 -0.00006 -0.00004 -0.00040 D111 0.00090 0.00000 0.00006 -0.00012 -0.00005 0.00084 D112 -3.14092 0.00000 0.00009 -0.00016 -0.00008 -3.14099 D113 -3.14125 0.00000 -0.00001 0.00005 0.00003 -3.14122 D114 -0.00006 0.00000 0.00001 0.00000 0.00001 -0.00005 D115 0.00056 0.00000 -0.00004 0.00009 0.00006 0.00061 D116 -3.14143 0.00000 -0.00001 0.00004 0.00003 -3.14141 D117 -0.00008 0.00000 0.00003 -0.00004 -0.00002 -0.00010 D118 -3.14091 0.00000 0.00004 -0.00005 -0.00002 -3.14093 D119 -3.14126 0.00000 0.00000 0.00001 0.00001 -3.14125 D120 0.00109 0.00000 0.00002 -0.00001 0.00001 0.00110 D121 3.13908 0.00000 0.00004 0.00002 0.00005 3.13913 D122 -0.00061 0.00000 -0.00001 -0.00003 -0.00004 -0.00065 D123 -0.00326 0.00000 0.00003 0.00003 0.00005 -0.00321 D124 3.14024 0.00000 -0.00002 -0.00002 -0.00004 3.14020 Item Value Threshold Converged? Maximum Force 0.000069 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.002493 0.000006 NO RMS Displacement 0.000527 0.000004 NO Predicted change in Energy=-1.149084D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977808 7.974570 6.702333 2 9 0 -2.003756 10.818497 2.785268 3 9 0 2.377464 9.357103 -0.093061 4 8 0 1.104559 8.430559 4.457957 5 7 0 1.122114 11.237282 5.083801 6 7 0 2.147626 10.962222 5.936350 7 7 0 2.686527 12.699796 4.577307 8 7 0 -0.488672 7.369594 6.502809 9 7 0 3.757629 4.172827 12.013533 10 6 0 3.054378 11.864118 5.590228 11 6 0 1.466788 12.272273 4.286014 12 6 0 -0.098796 10.448893 5.105041 13 6 0 -0.044130 9.199871 4.166861 14 6 0 -1.345871 8.335030 4.375283 15 6 0 -1.365871 7.101971 3.447918 16 6 0 -1.469229 7.886305 5.812645 17 6 0 -2.190304 7.267293 8.067144 18 6 0 -0.869006 7.017960 7.788674 19 6 0 2.975978 4.657492 11.299977 20 6 0 0.119953 6.419266 8.702865 21 6 0 -0.122287 6.336484 10.085973 22 6 0 0.806952 5.758403 10.939414 23 6 0 2.012936 5.252696 10.422693 24 6 0 2.270121 5.337138 9.044026 25 6 0 1.331382 5.914599 8.198662 26 6 0 0.073174 9.649913 2.707178 27 6 0 1.187402 9.292411 1.939552 28 6 0 1.288517 9.719398 0.621439 29 6 0 0.316081 10.501662 0.011952 30 6 0 -0.800038 10.866218 0.764230 31 6 0 -0.898288 10.438774 2.081100 32 1 0 4.011335 11.925450 6.090301 33 1 0 0.808463 12.676567 3.530558 34 1 0 0.943246 7.997943 5.319779 35 1 0 -2.206559 8.965587 4.139817 36 1 0 -2.740917 7.060517 8.972650 37 1 0 -1.037054 6.741698 10.504617 38 1 0 0.610387 5.702801 12.004308 39 1 0 3.199813 4.948365 8.643416 40 1 0 1.528673 5.971711 7.134986 41 1 0 1.967719 8.684341 2.377080 42 1 0 0.431651 10.814558 -1.019211 43 1 0 -1.592575 11.474887 0.344081 44 1 0 -0.933618 11.093515 4.827698 45 1 0 -0.236952 10.124542 6.136658 46 1 0 -0.482999 6.482804 3.620563 47 1 0 -2.257794 6.499353 3.638147 48 1 0 -1.377706 7.407753 2.399342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.937620 0.000000 3 F 8.761718 5.442016 0.000000 4 O 4.680905 4.261661 4.815655 0.000000 5 N 5.484003 3.902524 5.648971 2.875706 0.000000 6 N 5.981878 5.213823 6.243639 3.111744 1.361680 7 N 7.676469 5.361850 5.751647 4.554476 2.200652 8 N 2.569358 5.292497 7.461262 2.800974 4.423486 9 N 9.382335 12.748308 13.242023 9.069387 10.240784 10 C 7.263100 5.877571 6.248449 4.107695 2.093570 11 C 6.638018 4.050972 5.338899 3.862583 1.351470 12 C 4.118535 3.024372 5.860386 2.437305 1.453488 13 C 4.066503 2.892902 4.902629 1.412822 2.520307 14 C 2.865014 3.021352 5.905417 2.453685 3.875050 15 C 3.735101 3.828651 5.624652 2.981334 5.095781 16 C 1.753609 4.248350 7.199837 2.959016 4.298292 17 C 1.727169 6.367422 9.582314 5.023499 5.969360 18 C 2.557789 6.384810 8.839281 4.121173 5.392919 19 C 8.221247 11.629961 12.338795 8.034393 9.239658 20 C 4.002152 7.673417 9.544399 4.799374 6.108619 21 C 4.720842 8.770899 10.908053 6.129019 7.112530 22 C 6.098250 9.999736 11.710365 7.016999 8.025312 23 C 6.793909 10.268506 11.294251 6.819240 8.069238 24 C 6.322999 9.353254 9.982885 5.653301 7.198124 25 C 5.005157 8.029707 9.038683 4.513799 6.170665 26 C 5.298728 2.384391 3.638246 2.369769 3.044397 27 C 6.462953 3.636985 2.356257 2.663084 3.697714 28 C 7.630414 4.090138 1.351878 4.051397 4.716390 29 C 7.873824 3.629506 2.360157 4.967709 5.187917 30 C 6.954522 2.352830 3.620621 4.817006 4.742473 31 C 5.634935 1.364588 4.077688 3.700510 3.706191 32 H 8.051842 6.951971 6.892017 4.829923 3.135955 33 H 6.819442 3.452022 5.158606 4.356183 2.140674 34 H 4.157723 4.802508 5.762216 0.977710 3.252844 35 H 2.853669 2.304172 6.251704 3.369120 4.139054 36 H 2.458851 7.276642 10.661109 6.086638 6.891409 37 H 4.443407 8.783117 11.437222 6.633314 7.365971 38 H 6.793159 10.862540 12.760204 8.039420 8.876134 39 H 7.147637 9.790478 9.820349 5.833852 7.519186 40 H 4.950454 7.408740 8.026580 3.659547 5.665588 41 H 6.608314 4.527013 2.592700 2.267046 3.815611 42 H 8.905739 4.517221 2.601561 6.011292 6.156476 43 H 7.389077 2.561116 4.520765 5.785019 5.467261 44 H 4.173822 2.322144 6.179989 3.373753 2.076606 45 H 3.529116 3.851620 6.799524 2.736287 2.047866 46 H 4.236359 4.669973 5.498622 2.648645 5.227094 47 H 3.476193 4.409868 6.601080 3.963214 5.996804 48 H 4.625725 3.489133 4.910533 3.383144 5.302896 6 7 8 9 10 6 N 0.000000 7 N 2.270810 0.000000 8 N 4.491984 6.496191 0.000000 9 N 9.253115 11.364591 7.656270 0.000000 10 C 1.324922 1.363702 5.795408 10.045365 0.000000 11 C 2.214359 1.324911 5.724882 11.426440 2.094758 12 C 2.449692 3.619819 3.404092 10.098925 3.490097 13 C 3.322765 4.458074 3.000698 10.064532 4.327232 14 C 4.641507 5.945774 2.488619 10.085262 5.769987 15 C 5.782603 7.002363 3.189586 10.401918 6.841502 16 C 4.749548 6.478122 1.305683 8.919696 6.027892 17 C 6.083619 8.091633 2.313690 7.779950 7.400852 18 C 5.299846 7.432224 1.386271 6.881132 6.611456 19 C 8.318910 10.486025 6.509386 1.164062 9.194718 20 C 5.692408 7.940566 2.472609 5.407374 6.924289 21 C 6.615839 8.872800 3.747082 4.842587 7.801132 22 C 7.342192 9.601674 4.894695 3.517710 8.422854 23 C 7.262513 9.491131 5.109284 2.596314 8.255193 24 C 6.427613 8.621699 4.266098 3.519414 7.425984 25 C 5.591315 7.809579 2.881930 4.844965 6.720820 26 C 4.056237 4.430438 4.463445 11.409729 4.701305 27 C 4.436744 4.562389 5.227788 11.588844 4.840115 28 C 5.525483 5.146463 6.578031 12.908942 5.692711 29 C 6.218132 5.594039 7.251808 13.997727 6.361739 30 C 5.953887 5.482489 6.727155 13.860758 6.256404 31 C 4.941108 4.918756 5.398070 12.633007 5.474409 32 H 2.103550 2.154967 6.416857 9.759724 1.081481 33 H 3.243482 2.150197 6.219390 12.368187 3.153800 34 H 3.258472 5.069291 1.960809 8.207229 4.413313 35 H 5.115956 6.170738 3.328973 10.978957 6.179210 36 H 6.952717 8.976506 3.356822 7.734134 8.252321 37 H 6.987422 9.192224 4.087718 5.644902 8.193303 38 H 8.175861 10.412907 5.852573 3.499434 9.223629 39 H 6.678455 8.768203 4.904025 3.502900 7.561134 40 H 5.169625 7.290368 2.534443 5.657248 6.279690 41 H 4.229599 4.634820 4.978359 10.789753 4.649315 42 H 7.165627 6.321360 8.324396 15.000905 7.187834 43 H 6.747252 6.142582 7.483447 14.768916 7.019098 44 H 3.277257 3.968410 4.107501 11.024516 4.132722 45 H 2.535358 4.196455 2.790551 9.269156 3.762654 46 H 5.687551 7.043595 3.015588 9.683020 6.734327 47 H 6.678822 7.985851 3.477557 10.570957 7.798109 48 H 6.129652 7.019062 4.198842 11.369656 7.048710 11 12 13 14 15 11 C 0.000000 12 C 2.539010 0.000000 13 C 3.425890 1.563082 0.000000 14 C 4.839515 2.560500 1.576680 0.000000 15 C 5.954695 3.943783 2.581679 1.542998 0.000000 16 C 5.494317 2.990928 2.542631 1.510821 2.493551 17 C 7.260929 4.824007 4.853157 3.934840 4.695132 18 C 6.732932 4.423394 4.307979 3.689622 4.369907 19 C 10.462228 9.020631 8.979733 8.952879 9.299567 20 C 7.455215 5.406486 5.322971 4.954469 5.503474 21 C 8.449751 6.459269 6.575788 6.172790 6.796782 22 C 9.334539 7.540622 7.644313 7.373023 7.915102 23 C 9.339784 7.728991 7.677705 7.573212 7.967662 24 C 8.448675 6.874402 6.638012 6.622681 6.903006 25 C 7.466403 5.672365 5.379635 5.257794 5.590581 26 C 3.363281 2.533315 1.531983 2.554443 3.018535 27 C 3.803093 3.607225 2.546790 3.642367 3.686788 28 C 4.469682 4.749682 3.823071 4.790388 4.678214 29 C 4.767263 5.110231 4.368945 5.147334 5.117884 30 C 4.417969 4.416847 3.863419 4.443484 4.657457 31 C 3.717116 3.127860 2.571938 3.144732 3.636080 32 H 3.138544 4.477068 5.251209 6.673234 7.691715 33 H 1.080537 2.874830 3.635824 4.919722 5.984203 34 H 4.428619 2.671913 1.936172 2.499151 3.104618 35 H 4.944596 2.752185 2.175252 1.092625 2.158366 36 H 8.175068 5.781029 5.911439 4.970545 5.693429 37 H 8.690656 6.616574 6.869910 6.340568 7.073536 38 H 10.171698 8.404059 8.607175 8.304071 8.892417 39 H 8.696548 7.325075 6.974096 7.095752 7.244079 40 H 6.915024 5.178271 4.658808 4.632952 4.821860 41 H 4.094901 3.850441 2.741646 3.885192 3.842319 42 H 5.598379 6.158047 5.452424 6.197436 6.080266 43 H 5.053154 5.094191 4.710311 5.115678 5.367271 44 H 2.728524 1.090589 2.194033 2.825574 4.245358 45 H 3.307621 1.090194 2.184559 2.744903 4.199966 46 H 6.145115 4.252193 2.805976 2.178277 1.092079 47 H 6.900641 4.734122 3.531663 2.178230 1.093097 48 H 5.942578 4.266726 2.848549 2.182934 1.092316 16 17 18 19 20 16 C 0.000000 17 C 2.446608 0.000000 18 C 2.240308 1.373150 0.000000 19 C 7.765044 6.629687 5.717076 0.000000 20 C 3.609858 2.541767 1.473846 4.243314 0.000000 21 C 4.741048 3.036244 2.509898 3.727206 1.406599 22 C 5.999394 4.417039 3.784506 2.459001 2.431226 23 C 6.349323 5.222494 4.284834 1.432252 2.811063 24 C 5.560828 4.957336 3.775604 2.459567 2.431174 25 C 4.174221 3.774831 2.495436 3.728695 1.405869 26 C 3.890147 6.287244 5.799696 10.353102 6.810839 27 C 4.902619 7.284050 6.604102 10.597124 7.425417 28 C 6.157436 8.576336 7.957507 11.937403 8.807148 29 C 6.608742 9.034890 8.603373 12.986489 9.603979 30 C 5.900355 8.259397 8.009785 12.798771 9.145692 31 C 4.556918 6.896398 6.654263 11.550794 7.812876 32 H 6.813836 8.004166 7.126406 9.001994 7.230934 33 H 5.774289 7.670298 7.277726 11.373986 8.147431 34 H 2.464835 4.230957 3.215597 7.145165 3.822997 35 H 2.122936 4.278827 4.347005 9.832917 5.719949 36 H 3.504960 1.079756 2.215324 6.623735 2.944243 37 H 4.848866 2.747274 2.735125 4.591398 2.165396 38 H 6.886884 5.078658 4.657233 2.680443 3.413703 39 H 6.200379 5.896006 4.644254 2.681795 3.413593 40 H 3.794953 4.047004 2.696444 4.600980 2.154772 41 H 4.924691 7.188463 6.333181 9.841249 6.968526 42 H 7.672175 10.100475 9.679086 14.005194 10.674011 43 H 6.542044 8.815148 8.706877 13.688689 9.917728 44 H 3.397528 5.168486 5.038026 9.929639 6.162430 45 H 2.575499 3.963109 3.574843 8.177495 4.521270 46 H 2.783467 4.827255 4.220017 8.617986 5.118338 47 H 2.697019 4.495587 4.407330 9.459834 5.595665 48 H 3.447902 5.727479 5.427302 10.282985 6.553967 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418088 1.406107 0.000000 24 C 2.794272 2.431219 1.404991 0.000000 25 C 2.419314 2.794843 2.418459 1.389004 0.000000 26 C 8.090960 9.135206 9.089959 7.973847 6.759590 27 C 8.764529 9.676336 9.432099 8.203049 7.113846 28 C 10.149477 11.062640 10.795406 9.545036 8.478953 29 C 10.909940 11.922621 11.781957 10.586262 9.438973 30 C 10.386180 11.498111 11.519998 10.418810 9.183260 31 C 9.028231 10.162846 10.244647 9.194989 7.928691 32 H 8.018028 8.474340 8.202979 7.427124 6.910692 33 H 9.167139 10.136674 10.201282 9.295267 8.233399 34 H 5.158722 6.050984 5.892398 4.765553 3.574764 35 H 6.827382 8.099493 8.429960 7.566873 6.188681 36 H 2.936144 4.260403 5.288663 5.299588 4.300675 37 H 1.084556 2.134543 3.395037 3.878597 3.407493 38 H 2.149040 1.084310 2.161305 3.413458 3.879127 39 H 3.878684 3.413731 2.160353 1.084417 2.149988 40 H 3.401037 3.878151 3.400075 2.144029 1.083325 41 H 8.325118 9.122612 8.747007 7.466149 6.478211 42 H 11.986873 12.989006 12.819982 11.603915 10.477992 43 H 11.111679 12.275871 12.381187 11.326139 10.057871 44 H 7.137021 8.297353 8.608212 7.821588 6.581397 45 H 5.473539 6.574145 6.867822 6.136566 4.943193 46 H 6.477118 7.466881 7.349274 6.189198 4.957200 47 H 6.794217 7.952998 8.113159 7.146767 5.832874 48 H 7.861806 8.968049 8.973008 7.857856 6.572730 26 27 28 29 30 26 C 0.000000 27 C 1.399487 0.000000 28 C 2.414994 1.389231 0.000000 29 C 2.837028 2.436623 1.388900 0.000000 30 C 2.452946 2.794310 2.386974 1.394470 0.000000 31 C 1.399290 2.384174 2.725845 2.400005 1.387987 32 H 5.668572 5.668881 6.495294 7.254543 7.255226 33 H 3.221683 3.758644 4.175915 4.165722 3.676575 34 H 3.211186 3.627836 5.015677 5.902116 5.658539 35 H 2.778117 4.057949 5.016251 5.075679 4.121321 36 H 7.340314 8.359277 9.646176 10.073770 9.253568 37 H 8.395854 9.209489 10.580746 11.227837 10.580311 38 H 10.114589 10.701288 12.089773 12.920228 12.449478 39 H 8.192639 8.237859 9.527220 10.661013 10.634912 40 H 5.937434 6.175439 7.518585 8.528098 8.364545 41 H 2.151882 1.081700 2.148240 3.409457 3.875868 42 H 3.920572 3.412092 2.150658 1.083770 2.168038 43 H 3.418988 3.877758 3.385168 2.168052 1.084029 44 H 2.755762 4.010498 4.951636 5.010335 4.072012 45 H 3.476029 4.509648 5.736622 6.161176 5.452534 46 H 3.342780 3.675585 4.754845 5.460021 5.241514 47 H 4.028168 4.749292 5.660878 5.982692 5.427150 48 H 2.688326 3.216072 3.951378 4.259205 3.868885 31 32 33 34 35 31 C 0.000000 32 H 6.510630 0.000000 33 H 3.165698 4.168315 0.000000 34 H 4.453981 5.043033 5.010889 0.000000 35 H 2.849591 7.157331 4.820055 3.499988 0.000000 36 H 7.893121 8.807294 8.588044 5.272124 5.222174 37 H 9.200177 8.476066 9.341633 5.690543 6.842814 38 H 11.098449 9.233812 10.976205 7.075408 8.968343 39 H 9.486991 7.473732 9.570004 5.043668 8.102427 40 H 7.168441 6.534675 7.646287 2.782681 5.646794 41 H 3.373372 5.335650 4.314192 3.190637 4.539927 42 H 3.394390 8.037001 4.930462 6.955419 6.082304 43 H 2.138411 8.039021 4.166852 6.578534 4.591424 44 H 2.823780 5.170961 2.687652 3.653399 2.573255 45 H 4.121123 4.614473 3.794401 2.565654 3.034782 46 H 4.265220 7.478037 6.327612 2.686477 3.066674 47 H 4.448785 8.646246 6.897208 3.914117 2.517262 48 H 3.085159 7.941947 5.815444 3.776783 2.478527 36 37 38 39 40 36 H 0.000000 37 H 2.313378 0.000000 38 H 4.718642 2.458138 0.000000 39 H 6.313625 4.962979 4.309280 0.000000 40 H 4.774087 4.304677 4.962445 2.472915 0.000000 41 H 8.264962 8.880280 10.169338 7.398820 5.494433 42 H 11.135318 12.310317 13.991928 11.637925 9.547123 43 H 9.759998 11.222663 13.195867 11.594888 9.281354 44 H 6.059045 7.153769 9.107550 8.331136 6.133460 45 H 4.868362 5.582371 7.395884 6.699851 4.621699 46 H 5.837532 6.911165 8.490646 6.414566 4.081569 47 H 5.385651 6.978349 8.879955 7.565960 5.181083 48 H 6.722149 8.139727 9.955638 8.123467 5.738952 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959428 2.528259 0.000000 44 H 4.497489 6.010668 4.547801 0.000000 45 H 4.590117 7.220084 6.100417 1.771335 0.000000 46 H 3.521226 6.413126 6.073499 4.787368 4.433230 47 H 4.921323 6.895295 6.004109 4.926946 4.844415 48 H 3.580788 5.154280 4.562001 4.436099 4.759180 46 47 48 46 H 0.000000 47 H 1.774959 0.000000 48 H 1.774094 1.770418 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): 0.2272073 0.0712763 0.0647915 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 3103.2347402573 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000210 -0.000136 0.000178 Rot= 1.000000 0.000006 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 3690. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3691 3577. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 3690. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2864 2427. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954870 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000006726 -0.000011057 0.000000026 2 9 -0.000002364 0.000006261 -0.000007341 3 9 0.000005671 -0.000001412 -0.000005122 4 8 -0.000004874 0.000001493 -0.000026450 5 7 0.000000652 0.000008496 0.000001921 6 7 0.000008136 -0.000006506 0.000000989 7 7 0.000005353 0.000003521 -0.000004583 8 7 -0.000017473 -0.000000449 -0.000003115 9 7 -0.000004963 0.000008259 -0.000004361 10 6 -0.000014940 -0.000005429 -0.000002361 11 6 0.000004316 -0.000007423 0.000014168 12 6 0.000001402 -0.000012840 0.000002681 13 6 -0.000010402 0.000006563 0.000002208 14 6 0.000007312 0.000001753 0.000006720 15 6 -0.000001279 0.000007588 0.000006370 16 6 0.000039476 -0.000002247 0.000001747 17 6 0.000000411 0.000011107 -0.000001643 18 6 0.000003044 -0.000005622 0.000003143 19 6 0.000007859 -0.000021973 0.000004491 20 6 0.000001912 -0.000000649 -0.000003296 21 6 0.000003536 -0.000003704 -0.000010592 22 6 0.000007956 -0.000001804 -0.000009472 23 6 -0.000003648 0.000006218 0.000001354 24 6 -0.000005517 0.000001519 0.000005469 25 6 -0.000010674 0.000002994 0.000006450 26 6 0.000007361 -0.000005868 0.000004951 27 6 0.000002361 -0.000001717 -0.000001404 28 6 -0.000014376 0.000002023 0.000010564 29 6 0.000008792 -0.000000225 -0.000001922 30 6 0.000002525 -0.000001984 0.000003795 31 6 -0.000004748 -0.000000542 0.000005360 32 1 0.000004354 0.000000941 0.000000002 33 1 -0.000001350 0.000003654 -0.000004089 34 1 -0.000011467 0.000005868 0.000005082 35 1 0.000000034 0.000008407 -0.000002943 36 1 -0.000002456 0.000002080 0.000005522 37 1 -0.000005052 0.000001325 0.000001990 38 1 0.000000971 -0.000002089 0.000003186 39 1 0.000001667 -0.000002564 -0.000000519 40 1 -0.000000534 -0.000000036 -0.000005268 41 1 0.000001674 -0.000000930 0.000000718 42 1 -0.000000877 0.000001917 -0.000001829 43 1 -0.000003275 0.000003583 -0.000001188 44 1 0.000001192 0.000006168 -0.000005407 45 1 0.000003196 0.000000105 0.000006918 46 1 0.000004162 -0.000001959 0.000001857 47 1 -0.000007388 -0.000005758 0.000001271 48 1 -0.000000943 0.000002944 -0.000006048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039476 RMS 0.000007005 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 0.000024055 RMS 0.000005085 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.10D-07 DEPred=-1.15D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 2.38D-03 DXMaxT set to 1.14D-01 ITU= 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00227 0.00234 0.00364 0.00623 0.00854 Eigenvalues --- 0.00900 0.01087 0.01205 0.01515 0.01556 Eigenvalues --- 0.01738 0.01801 0.01888 0.02002 0.02021 Eigenvalues --- 0.02084 0.02093 0.02116 0.02126 0.02129 Eigenvalues --- 0.02129 0.02156 0.02160 0.02162 0.02167 Eigenvalues --- 0.02188 0.02194 0.02209 0.02218 0.02225 Eigenvalues --- 0.02291 0.02398 0.02434 0.02483 0.02921 Eigenvalues --- 0.04239 0.04294 0.04433 0.05084 0.05391 Eigenvalues --- 0.05515 0.05553 0.05900 0.06162 0.06541 Eigenvalues --- 0.07105 0.08182 0.08291 0.09682 0.12722 Eigenvalues --- 0.15588 0.15710 0.15984 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16022 0.16082 0.17064 0.17686 Eigenvalues --- 0.18406 0.19111 0.20080 0.21919 0.22111 Eigenvalues --- 0.22168 0.22582 0.22999 0.23274 0.23644 Eigenvalues --- 0.23947 0.24308 0.24566 0.24739 0.24960 Eigenvalues --- 0.25005 0.25013 0.25090 0.25300 0.25783 Eigenvalues --- 0.26620 0.28094 0.28288 0.28720 0.29181 Eigenvalues --- 0.29943 0.31418 0.32293 0.34328 0.34454 Eigenvalues --- 0.34525 0.34599 0.34888 0.34935 0.35232 Eigenvalues --- 0.35347 0.35384 0.35399 0.35444 0.35480 Eigenvalues --- 0.35589 0.35716 0.35821 0.35937 0.36227 Eigenvalues --- 0.36905 0.38233 0.40658 0.41164 0.41862 Eigenvalues --- 0.42414 0.42455 0.44777 0.45044 0.45648 Eigenvalues --- 0.45736 0.46080 0.46236 0.46384 0.46948 Eigenvalues --- 0.47194 0.47541 0.47956 0.49202 0.50712 Eigenvalues --- 0.51318 0.51919 0.52662 0.53884 0.58450 Eigenvalues --- 0.61989 0.63592 1.25510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.47961679D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81792 0.07398 0.05203 0.03457 0.02150 Iteration 1 RMS(Cart)= 0.00041710 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 3.31384 0.00001 0.00001 0.00002 0.00003 3.31387 R2 3.26388 0.00000 0.00001 -0.00004 -0.00003 3.26385 R3 2.57870 0.00000 0.00001 -0.00002 -0.00001 2.57869 R4 2.55468 0.00001 -0.00002 0.00005 0.00004 2.55471 R5 2.66985 -0.00002 -0.00002 0.00001 -0.00001 2.66983 R6 1.84760 0.00000 0.00002 -0.00004 -0.00002 1.84759 R7 2.57320 0.00000 0.00000 0.00001 0.00001 2.57321 R8 2.55391 0.00000 0.00001 -0.00003 -0.00002 2.55389 R9 2.74669 0.00000 -0.00002 0.00004 0.00002 2.74671 R10 2.50374 0.00000 0.00000 -0.00001 -0.00001 2.50373 R11 2.57702 0.00000 -0.00001 0.00003 0.00001 2.57704 R12 2.50372 0.00000 -0.00001 0.00003 0.00002 2.50374 R13 2.46738 -0.00001 -0.00001 0.00000 -0.00001 2.46737 R14 2.61967 0.00000 0.00000 0.00001 0.00001 2.61968 R15 2.19976 -0.00001 -0.00001 0.00001 0.00000 2.19976 R16 2.04370 0.00000 0.00001 0.00000 0.00000 2.04371 R17 2.04192 0.00001 0.00001 0.00000 0.00001 2.04193 R18 2.95380 0.00000 0.00000 0.00001 0.00000 2.95380 R19 2.06091 0.00000 0.00001 -0.00001 0.00000 2.06092 R20 2.06017 0.00001 0.00001 0.00000 0.00001 2.06018 R21 2.97949 -0.00001 -0.00003 -0.00001 -0.00004 2.97946 R22 2.89503 -0.00001 0.00000 -0.00002 -0.00002 2.89500 R23 2.91584 0.00000 0.00001 -0.00002 -0.00001 2.91583 R24 2.85504 0.00000 0.00000 0.00001 0.00001 2.85505 R25 2.06476 0.00000 0.00001 -0.00001 0.00000 2.06477 R26 2.06373 0.00001 0.00001 0.00000 0.00001 2.06374 R27 2.06565 0.00001 0.00001 0.00000 0.00002 2.06567 R28 2.06418 0.00001 0.00001 -0.00001 0.00000 2.06418 R29 2.59488 0.00000 0.00000 0.00000 0.00000 2.59488 R30 2.04044 0.00001 0.00001 0.00000 0.00001 2.04045 R31 2.78516 0.00000 0.00000 0.00000 -0.00001 2.78516 R32 2.70656 0.00001 0.00001 0.00000 0.00001 2.70657 R33 2.65809 -0.00001 0.00000 0.00000 -0.00001 2.65808 R34 2.65671 -0.00001 -0.00001 -0.00001 -0.00002 2.65669 R35 2.62258 0.00000 0.00000 0.00002 0.00002 2.62260 R36 2.04951 0.00001 0.00001 -0.00001 0.00001 2.04952 R37 2.65716 -0.00001 0.00000 -0.00001 -0.00002 2.65714 R38 2.04905 0.00000 0.00001 -0.00001 0.00000 2.04905 R39 2.65505 0.00000 0.00000 0.00000 -0.00001 2.65504 R40 2.62484 0.00000 0.00000 0.00002 0.00001 2.62485 R41 2.04925 0.00000 0.00001 -0.00001 0.00000 2.04925 R42 2.04719 0.00000 0.00001 0.00000 0.00001 2.04719 R43 2.64465 0.00000 0.00000 0.00001 0.00001 2.64465 R44 2.64428 0.00001 0.00001 0.00001 0.00001 2.64429 R45 2.62527 -0.00001 0.00000 -0.00002 -0.00002 2.62525 R46 2.04412 0.00000 0.00000 0.00001 0.00001 2.04412 R47 2.62464 -0.00001 0.00000 -0.00001 -0.00001 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00002 0.00001 2.62293 R51 2.04852 0.00000 0.00001 0.00000 0.00000 2.04852 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86336 -0.00002 -0.00003 -0.00006 -0.00009 1.86327 A3 1.90945 0.00000 -0.00001 0.00002 0.00001 1.90946 A4 2.11052 0.00000 0.00000 -0.00001 -0.00001 2.11050 A5 2.26301 0.00000 0.00001 0.00000 0.00000 2.26302 A6 1.78683 -0.00001 0.00001 -0.00002 -0.00001 1.78682 A7 1.78636 -0.00001 0.00001 -0.00004 -0.00002 1.78634 A8 1.96561 0.00000 0.00001 0.00000 0.00001 1.96563 A9 2.01150 0.00001 -0.00001 0.00003 0.00002 2.01152 A10 2.12162 0.00000 0.00001 0.00000 0.00001 2.12163 A11 2.15004 -0.00001 0.00000 -0.00003 -0.00003 2.15001 A12 1.93064 0.00000 0.00000 0.00001 0.00001 1.93065 A13 2.14584 0.00000 0.00002 -0.00003 -0.00002 2.14583 A14 2.20666 0.00000 -0.00002 0.00002 0.00001 2.20667 A15 1.97717 0.00001 -0.00002 0.00004 0.00002 1.97719 A16 1.89512 0.00000 0.00002 -0.00007 -0.00005 1.89507 A17 1.85631 0.00000 -0.00001 -0.00001 -0.00003 1.85628 A18 1.92458 0.00000 0.00001 -0.00001 0.00000 1.92458 A19 1.91204 0.00000 0.00000 0.00002 0.00002 1.91206 A20 1.89599 0.00000 0.00000 0.00003 0.00004 1.89603 A21 1.91759 0.00000 0.00000 -0.00001 0.00000 1.91758 A22 1.92341 0.00000 -0.00002 -0.00006 -0.00008 1.92333 A23 1.86923 -0.00001 -0.00002 -0.00010 -0.00012 1.86911 A24 1.90720 -0.00001 0.00001 -0.00001 0.00000 1.90720 A25 1.91753 0.00001 0.00002 0.00008 0.00010 1.91762 A26 1.92869 0.00001 0.00001 0.00009 0.00010 1.92879 A27 1.94937 0.00000 -0.00001 0.00002 0.00001 1.94938 A28 1.93488 0.00000 0.00001 -0.00001 0.00000 1.93487 A29 1.88107 0.00000 0.00000 -0.00003 -0.00003 1.88104 A30 1.91069 0.00000 -0.00002 0.00001 -0.00001 1.91068 A31 1.89806 0.00000 0.00000 0.00002 0.00002 1.89808 A32 1.88821 0.00000 0.00002 -0.00001 0.00001 1.88823 A33 1.92579 0.00000 -0.00003 0.00003 0.00001 1.92580 A34 1.92468 0.00000 0.00002 -0.00001 0.00001 1.92468 A35 1.93198 0.00000 0.00002 -0.00003 -0.00002 1.93196 A36 1.89608 0.00000 0.00000 0.00000 0.00000 1.89607 A37 1.89571 0.00000 -0.00001 0.00002 0.00001 1.89573 A38 1.88867 0.00000 0.00001 -0.00001 0.00000 1.88867 A39 1.97991 0.00000 -0.00001 -0.00001 -0.00001 1.97990 A40 2.13882 -0.00001 0.00001 -0.00011 -0.00010 2.13872 A41 2.16410 0.00002 0.00000 0.00011 0.00011 2.16421 A42 1.93140 0.00000 -0.00001 0.00002 0.00001 1.93141 A43 2.10434 0.00000 0.00001 -0.00003 -0.00002 2.10433 A44 2.24719 0.00000 -0.00001 0.00001 0.00001 2.24720 A45 1.98892 0.00000 0.00001 -0.00001 -0.00001 1.98891 A46 2.08782 0.00000 -0.00001 0.00001 0.00000 2.08782 A47 2.20637 0.00000 0.00000 0.00000 0.00000 2.20637 A48 2.11562 0.00000 0.00000 0.00000 0.00001 2.11563 A49 2.09620 0.00000 0.00000 0.00001 0.00001 2.09621 A50 2.07136 0.00000 0.00000 -0.00001 -0.00001 2.07135 A51 2.11051 0.00000 0.00000 0.00001 0.00001 2.11051 A52 2.09766 0.00000 -0.00001 0.00001 0.00000 2.09766 A53 2.07488 0.00000 0.00001 -0.00001 -0.00001 2.07487 A54 2.09220 0.00000 0.00001 0.00000 0.00001 2.09221 A55 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A56 2.09202 0.00000 -0.00001 0.00001 -0.00001 2.09201 A57 2.09563 0.00000 0.00001 0.00000 0.00000 2.09563 A58 2.09779 0.00000 0.00001 0.00000 0.00001 2.09780 A59 2.08976 -0.00001 -0.00001 0.00000 -0.00001 2.08975 A60 2.09264 0.00000 0.00001 -0.00001 0.00000 2.09265 A61 2.09196 0.00000 -0.00001 0.00001 0.00000 2.09196 A62 2.09858 0.00000 0.00000 0.00000 0.00000 2.09858 A63 2.10986 0.00000 0.00000 0.00002 0.00001 2.10987 A64 2.08305 0.00000 0.00000 -0.00001 -0.00001 2.08304 A65 2.09025 0.00000 0.00000 -0.00001 0.00000 2.09025 A66 2.10428 -0.00002 0.00000 -0.00008 -0.00008 2.10420 A67 2.13976 0.00002 0.00000 0.00008 0.00008 2.13985 A68 2.03906 0.00000 0.00000 -0.00001 0.00000 2.03906 A69 2.09423 0.00000 0.00000 0.00001 0.00001 2.09424 A70 2.08988 0.00000 -0.00001 0.00001 0.00001 2.08988 A71 2.09908 0.00000 0.00001 -0.00002 -0.00001 2.09906 A72 2.06886 0.00000 0.00001 -0.00001 -0.00001 2.06885 A73 2.07486 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13947 0.00000 0.00000 0.00001 0.00001 2.13948 A75 2.06111 0.00000 0.00000 -0.00001 -0.00001 2.06109 A76 2.10073 0.00000 -0.00001 0.00002 0.00002 2.10075 A77 2.12135 0.00000 0.00000 -0.00001 0.00000 2.12135 A78 2.08057 0.00000 0.00000 0.00002 0.00002 2.08059 A79 2.12101 0.00000 0.00001 -0.00002 -0.00002 2.12099 A80 2.08161 0.00000 -0.00001 0.00001 0.00000 2.08161 A81 2.08107 0.00002 0.00001 0.00004 0.00005 2.08112 A82 2.05019 -0.00001 0.00000 -0.00003 -0.00003 2.05016 A83 2.15193 -0.00001 0.00000 -0.00002 -0.00002 2.15191 A84 3.14082 0.00000 -0.00002 -0.00001 -0.00004 3.14078 A85 3.14288 -0.00001 -0.00010 -0.00013 -0.00023 3.14264 D1 0.00064 0.00001 0.00002 0.00015 0.00017 0.00082 D2 3.11489 0.00000 0.00004 -0.00002 0.00001 3.11491 D3 0.00637 -0.00001 -0.00002 -0.00014 -0.00016 0.00621 D4 -3.11311 0.00000 0.00000 -0.00012 -0.00011 -3.11322 D5 1.25545 -0.00001 -0.00011 -0.00003 -0.00014 1.25531 D6 -0.84704 0.00000 -0.00011 0.00003 -0.00008 -0.84712 D7 -2.94575 0.00000 -0.00010 0.00001 -0.00009 -2.94584 D8 0.00071 0.00000 0.00001 0.00003 0.00004 0.00074 D9 3.12256 0.00000 -0.00004 0.00000 -0.00004 3.12252 D10 -0.00166 0.00000 -0.00001 -0.00001 -0.00001 -0.00168 D11 -3.13362 0.00000 -0.00004 0.00006 0.00003 -3.13360 D12 -3.12125 0.00000 0.00005 0.00002 0.00007 -3.12118 D13 0.02997 0.00000 0.00002 0.00009 0.00011 0.03008 D14 -1.55164 0.00000 -0.00014 0.00040 0.00025 -1.55139 D15 2.58724 0.00000 -0.00016 0.00044 0.00027 2.58751 D16 0.54971 0.00000 -0.00017 0.00044 0.00027 0.54998 D17 1.56576 0.00000 -0.00021 0.00037 0.00016 1.56592 D18 -0.57855 0.00000 -0.00022 0.00040 0.00018 -0.57837 D19 -2.61608 0.00000 -0.00023 0.00041 0.00018 -2.61590 D20 0.00045 0.00000 -0.00001 -0.00004 -0.00005 0.00040 D21 3.13438 0.00000 -0.00001 0.00000 -0.00001 3.13436 D22 -0.00141 0.00000 0.00000 0.00004 0.00004 -0.00137 D23 -3.13520 0.00000 0.00001 0.00000 0.00000 -3.13519 D24 0.00179 0.00000 0.00000 -0.00002 -0.00001 0.00177 D25 3.13333 0.00000 0.00004 -0.00009 -0.00006 3.13328 D26 -0.00750 0.00000 -0.00002 -0.00011 -0.00013 -0.00763 D27 -3.12129 0.00000 -0.00003 0.00007 0.00003 -3.12126 D28 0.01272 0.00000 0.00000 0.00000 0.00000 0.01273 D29 3.14156 0.00000 -0.00001 0.00005 0.00005 -3.14158 D30 0.92642 0.00000 -0.00007 0.00000 -0.00007 0.92635 D31 3.03869 -0.00001 -0.00008 -0.00008 -0.00017 3.03852 D32 -1.12575 0.00001 -0.00006 0.00008 0.00002 -1.12573 D33 3.05435 0.00000 -0.00005 -0.00007 -0.00012 3.05423 D34 -1.11657 -0.00001 -0.00006 -0.00015 -0.00022 -1.11679 D35 1.00218 0.00000 -0.00004 0.00000 -0.00004 1.00214 D36 -1.14299 0.00000 -0.00004 -0.00002 -0.00006 -1.14305 D37 0.96928 -0.00001 -0.00005 -0.00010 -0.00016 0.96912 D38 3.08803 0.00001 -0.00003 0.00005 0.00003 3.08805 D39 -1.05723 0.00000 0.00005 -0.00009 -0.00005 -1.05728 D40 1.07870 0.00000 0.00002 -0.00007 -0.00006 1.07865 D41 -3.14106 0.00000 0.00005 -0.00011 -0.00006 -3.14112 D42 3.11723 0.00001 0.00005 -0.00004 0.00001 3.11724 D43 -1.03002 0.00000 0.00002 -0.00002 0.00000 -1.03002 D44 1.03340 0.00001 0.00005 -0.00005 -0.00001 1.03340 D45 1.00526 -0.00001 0.00002 -0.00019 -0.00017 1.00509 D46 3.14120 -0.00001 -0.00001 -0.00017 -0.00018 3.14101 D47 -1.07857 -0.00001 0.00002 -0.00021 -0.00019 -1.07876 D48 -0.01104 0.00000 -0.00003 -0.00008 -0.00011 -0.01115 D49 -3.13920 0.00000 -0.00004 -0.00006 -0.00010 -3.13930 D50 2.07099 0.00000 -0.00003 -0.00010 -0.00013 2.07086 D51 -1.05717 0.00000 -0.00004 -0.00008 -0.00012 -1.05729 D52 -2.10637 0.00000 0.00000 0.00000 0.00000 -2.10638 D53 1.04865 0.00000 -0.00001 0.00002 0.00001 1.04866 D54 1.00912 0.00000 -0.00001 -0.00012 -0.00013 1.00899 D55 3.10385 0.00000 -0.00002 -0.00010 -0.00012 3.10372 D56 -1.08987 0.00000 0.00001 -0.00014 -0.00014 -1.09001 D57 -1.14061 0.00000 0.00000 -0.00013 -0.00013 -1.14074 D58 0.95412 0.00000 -0.00001 -0.00011 -0.00012 0.95400 D59 3.04358 0.00000 0.00002 -0.00015 -0.00013 3.04345 D60 3.08289 0.00000 -0.00001 -0.00014 -0.00015 3.08274 D61 -1.10557 0.00000 -0.00002 -0.00012 -0.00014 -1.10572 D62 0.98390 0.00000 0.00001 -0.00016 -0.00015 0.98374 D63 2.35827 0.00000 0.00001 0.00040 0.00041 2.35868 D64 -0.81358 0.00000 0.00003 0.00020 0.00023 -0.81334 D65 -1.76663 0.00000 -0.00001 0.00042 0.00041 -1.76622 D66 1.34471 0.00000 0.00001 0.00023 0.00024 1.34494 D67 0.29919 0.00000 0.00000 0.00045 0.00044 0.29964 D68 -2.87266 0.00000 0.00001 0.00025 0.00026 -2.87239 D69 -0.01196 0.00000 0.00001 0.00011 0.00013 -0.01184 D70 -3.13978 0.00000 0.00002 0.00006 0.00008 -3.13969 D71 3.10521 0.00000 -0.00001 0.00008 0.00007 3.10528 D72 -0.02260 0.00000 0.00000 0.00003 0.00003 -0.02257 D73 2.87967 0.00000 -0.00004 0.00024 0.00020 2.87987 D74 -0.26425 0.00000 -0.00005 0.00025 0.00021 -0.26404 D75 -0.27642 0.00000 -0.00005 0.00030 0.00025 -0.27616 D76 2.86285 0.00000 -0.00006 0.00031 0.00026 2.86311 D77 3.12930 0.00000 -0.00002 0.00005 0.00003 3.12933 D78 -0.03053 0.00000 -0.00003 0.00007 0.00004 -0.03049 D79 -0.01001 0.00000 -0.00001 0.00003 0.00003 -0.00998 D80 3.11335 0.00000 -0.00002 0.00006 0.00004 3.11339 D81 -3.13233 0.00000 0.00002 -0.00005 -0.00003 -3.13236 D82 0.00102 0.00000 0.00003 -0.00005 -0.00002 0.00100 D83 0.00700 0.00000 0.00001 -0.00003 -0.00003 0.00697 D84 3.14035 0.00000 0.00002 -0.00004 -0.00002 3.14033 D85 0.00609 0.00000 0.00000 -0.00001 -0.00001 0.00608 D86 3.13853 0.00000 0.00000 0.00000 0.00000 3.13853 D87 -3.11750 0.00000 0.00001 -0.00003 -0.00002 -3.11753 D88 0.01494 0.00000 0.00001 -0.00003 -0.00001 0.01492 D89 3.13956 0.00000 0.00002 -0.00003 -0.00001 3.13955 D90 0.00097 0.00000 0.00001 -0.00002 -0.00001 0.00096 D91 0.00708 0.00000 0.00002 -0.00004 -0.00002 0.00706 D92 -3.13151 0.00000 0.00001 -0.00003 -0.00002 -3.13153 D93 3.14067 0.00000 -0.00002 0.00003 0.00001 3.14068 D94 0.00231 0.00000 -0.00002 0.00003 0.00001 0.00232 D95 -0.00393 0.00000 -0.00001 0.00002 0.00001 -0.00392 D96 3.14090 0.00000 -0.00001 0.00001 0.00001 3.14090 D97 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D98 -3.13344 0.00000 -0.00001 0.00001 0.00000 -3.13344 D99 3.13822 0.00000 0.00000 0.00001 0.00001 3.13823 D100 0.00491 0.00000 -0.00001 0.00001 0.00000 0.00491 D101 -3.12923 0.00000 -0.00001 0.00003 0.00002 -3.12921 D102 0.01137 0.00000 -0.00004 0.00007 0.00003 0.01140 D103 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00030 D104 3.14028 0.00000 -0.00002 0.00005 0.00002 3.14030 D105 -0.01027 0.00000 0.00000 -0.00002 -0.00002 -0.01029 D106 3.12948 0.00000 0.00000 -0.00001 -0.00001 3.12947 D107 -3.13890 0.00000 -0.00001 0.00000 -0.00001 -3.13891 D108 0.00085 0.00000 -0.00001 0.00002 0.00000 0.00085 D109 3.14143 0.00000 0.00000 -0.00003 -0.00002 3.14141 D110 -0.00040 0.00000 0.00002 -0.00003 -0.00001 -0.00042 D111 0.00084 0.00000 0.00003 -0.00006 -0.00003 0.00081 D112 -3.14099 0.00000 0.00004 -0.00006 -0.00002 -3.14101 D113 -3.14122 0.00000 -0.00001 0.00002 0.00001 -3.14121 D114 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004 D115 0.00061 0.00000 -0.00002 0.00002 0.00000 0.00061 D116 -3.14141 0.00000 -0.00001 0.00002 0.00001 -3.14140 D117 -0.00010 0.00000 0.00001 0.00000 0.00002 -0.00008 D118 -3.14093 0.00000 0.00002 -0.00001 0.00001 -3.14092 D119 -3.14125 0.00000 0.00000 0.00001 0.00001 -3.14125 D120 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D121 3.13913 0.00000 0.00001 -0.00001 -0.00001 3.13913 D122 -0.00065 0.00000 0.00001 -0.00002 -0.00002 -0.00066 D123 -0.00321 0.00000 0.00000 0.00000 0.00000 -0.00321 D124 3.14020 0.00000 0.00000 -0.00001 -0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002017 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-2.295566D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977999 7.974060 6.702234 2 9 0 -2.003859 10.818735 2.784867 3 9 0 2.377653 9.356872 -0.092815 4 8 0 1.104230 8.430449 4.457743 5 7 0 1.122184 11.237075 5.083964 6 7 0 2.147760 10.961575 5.936301 7 7 0 2.686809 12.699436 4.577657 8 7 0 -0.488718 7.369665 6.502807 9 7 0 3.758092 4.173667 12.013606 10 6 0 3.054615 11.863417 5.590324 11 6 0 1.466946 12.272206 4.286416 12 6 0 -0.098846 10.448852 5.105105 13 6 0 -0.044382 9.199919 4.166791 14 6 0 -1.346131 8.335146 4.375306 15 6 0 -1.366342 7.102173 3.447841 16 6 0 -1.469315 7.886284 5.812646 17 6 0 -2.190390 7.266989 8.067074 18 6 0 -0.869042 7.017872 7.788635 19 6 0 2.976293 4.657992 11.299981 20 6 0 0.119985 6.419306 8.702831 21 6 0 -0.122397 6.336162 10.085889 22 6 0 0.806936 5.758229 10.939341 23 6 0 2.013151 5.253030 10.422685 24 6 0 2.270469 5.337818 9.044066 25 6 0 1.331633 5.915128 8.198695 26 6 0 0.073012 9.649949 2.707125 27 6 0 1.187303 9.292331 1.939637 28 6 0 1.288619 9.719273 0.621535 29 6 0 0.316336 10.501595 0.011892 30 6 0 -0.799852 10.866255 0.764022 31 6 0 -0.898316 10.438874 2.080904 32 1 0 4.011651 11.924452 6.090287 33 1 0 0.808569 12.676840 3.531180 34 1 0 0.942886 7.997908 5.319587 35 1 0 -2.206792 8.965809 4.140018 36 1 0 -2.741001 7.060121 8.972565 37 1 0 -1.037364 6.740965 10.504500 38 1 0 0.610255 5.702347 12.004198 39 1 0 3.200339 4.949433 8.643497 40 1 0 1.529034 5.972503 7.135049 41 1 0 1.967517 8.684193 2.377263 42 1 0 0.432052 10.814454 -1.019267 43 1 0 -1.592286 11.474971 0.343739 44 1 0 -0.933535 11.093663 4.827801 45 1 0 -0.237041 10.124434 6.136699 46 1 0 -0.483420 6.482994 3.620213 47 1 0 -2.258219 6.499523 3.638226 48 1 0 -1.378440 7.408065 2.399298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938309 0.000000 3 F 8.761727 5.442035 0.000000 4 O 4.680879 4.261765 4.815334 0.000000 5 N 5.484302 3.902947 5.648930 2.875696 0.000000 6 N 5.982082 5.214200 6.243249 3.111541 1.361685 7 N 7.676787 5.362228 5.751662 4.554468 2.200658 8 N 2.569355 5.292902 7.461052 2.800899 4.423233 9 N 9.382355 12.748594 13.241475 9.069413 10.240102 10 C 7.263324 5.877933 6.248128 4.107555 2.093560 11 C 6.638356 4.051384 5.339122 3.862643 1.351458 12 C 4.118852 3.024796 5.860361 2.437298 1.453499 13 C 4.066609 2.893066 4.902564 1.412815 2.520335 14 C 2.864956 3.021641 5.905471 2.453599 3.875044 15 C 3.734796 3.828681 5.624714 2.981266 5.095791 16 C 1.753625 4.248818 7.199740 2.958887 4.298214 17 C 1.727155 6.367998 9.582192 5.023488 5.969395 18 C 2.557785 6.385301 8.839073 4.121168 5.392764 19 C 8.221263 11.630298 12.338299 8.034443 9.239097 20 C 4.002144 7.673851 9.544095 4.799397 6.108315 21 C 4.720836 8.771447 10.907838 6.129166 7.112467 22 C 6.098255 10.000237 11.710074 7.017141 8.025122 23 C 6.793919 10.268870 11.293808 6.819286 8.068740 24 C 6.323003 9.353497 9.982328 5.653215 7.197375 25 C 5.005149 8.029969 9.038191 4.513676 6.169971 26 C 5.298884 2.384427 3.638259 2.369653 3.044519 27 C 6.462964 3.637009 2.356260 2.662817 3.697710 28 C 7.630511 4.090138 1.351897 4.051118 4.716428 29 C 7.874119 3.629500 2.360166 4.967495 5.188086 30 C 6.954961 2.352807 3.620628 4.816872 4.742745 31 C 5.635343 1.364582 4.077714 3.700449 3.706470 32 H 8.052036 6.952321 6.891528 4.829736 3.135951 33 H 6.819811 3.452432 5.159220 4.356348 2.140657 34 H 4.157598 4.802622 5.761895 0.977701 3.252671 35 H 2.853643 2.304551 6.251955 3.369040 4.139054 36 H 2.458832 7.277236 10.660994 6.086643 6.891471 37 H 4.443401 8.783795 11.437150 6.633556 7.366198 38 H 6.793163 10.863107 12.759975 8.039623 8.876088 39 H 7.147638 9.790604 9.819647 5.833668 7.518208 40 H 4.950445 7.408871 8.025965 3.659225 5.664644 41 H 6.608161 4.527056 2.592680 2.266726 3.815498 42 H 8.906058 4.517202 2.601581 6.011068 6.156649 43 H 7.389657 2.561082 4.520768 5.784923 5.467602 44 H 4.174357 2.322662 6.180038 3.373743 2.076576 45 H 3.529417 3.852075 6.799458 2.736327 2.047856 46 H 4.236160 4.669924 5.498317 2.648523 5.227028 47 H 3.475700 4.410047 6.601244 3.963099 5.996807 48 H 4.625386 3.488909 4.910877 3.383211 5.303006 6 7 8 9 10 6 N 0.000000 7 N 2.270825 0.000000 8 N 4.491521 6.495894 0.000000 9 N 9.252162 11.363526 7.656286 0.000000 10 C 1.324917 1.363709 5.794967 10.044187 0.000000 11 C 2.214359 1.324920 5.724677 11.425636 2.094750 12 C 2.449696 3.619835 3.403963 10.098580 3.490093 13 C 3.322662 4.458120 3.000706 10.064518 4.327176 14 C 4.641348 5.945803 2.488689 10.085368 5.769881 15 C 5.782416 7.002419 3.189764 10.402322 6.841384 16 C 4.749309 6.478039 1.305675 8.919710 6.027682 17 C 6.083560 8.091636 2.313690 7.779987 7.400778 18 C 5.299531 7.432000 1.386275 6.881152 6.611124 19 C 8.318093 10.485144 6.509404 1.164063 9.193719 20 C 5.691904 7.940131 2.472611 5.407398 6.923735 21 C 6.615673 8.872627 3.747105 4.842590 7.800901 22 C 7.341868 9.601318 4.894720 3.517699 8.422432 23 C 7.261766 9.490370 5.109298 2.596320 8.254307 24 C 6.426500 8.620647 4.266089 3.519437 7.424733 25 C 5.590269 7.808665 2.881907 4.844991 6.719703 26 C 4.056171 4.430597 4.463456 11.409649 4.701301 27 C 4.436460 4.562459 5.227639 11.588552 4.839922 28 C 5.525231 5.146572 6.577913 12.908576 5.692535 29 C 6.218064 5.594270 7.251833 13.997482 6.361732 30 C 5.953988 5.482807 6.727302 13.860690 6.256551 31 C 4.941244 4.919049 5.398245 12.633034 5.474579 32 H 2.103553 2.154960 6.416353 9.758314 1.081483 33 H 3.243482 2.150212 6.219295 12.367506 3.153799 34 H 3.258125 5.069131 1.960660 8.207320 4.413033 35 H 5.115843 6.170805 3.328998 10.978974 6.179153 36 H 6.952714 8.976537 3.356829 7.734195 8.252295 37 H 6.987632 9.192405 4.087765 5.644894 8.193469 38 H 8.175743 10.412725 5.852606 3.499404 9.223420 39 H 6.677026 8.766830 4.904000 3.502933 7.559516 40 H 5.168235 7.289192 2.534386 5.657282 6.278251 41 H 4.229150 4.634791 4.978071 10.789352 4.648979 42 H 7.165559 6.321602 8.324421 15.000613 7.187827 43 H 6.747464 6.142966 7.483683 14.768933 7.019347 44 H 3.277286 3.968371 4.107514 11.024224 4.132711 45 H 2.535398 4.196445 2.790364 9.268806 3.762657 46 H 5.687272 7.043522 3.015885 9.683618 6.734091 47 H 6.678601 7.985910 3.477659 10.571311 7.797965 48 H 6.129593 7.019267 4.199032 11.370146 7.048744 11 12 13 14 15 11 C 0.000000 12 C 2.539011 0.000000 13 C 3.425985 1.563084 0.000000 14 C 4.839602 2.560484 1.576661 0.000000 15 C 5.954828 3.943771 2.581667 1.542992 0.000000 16 C 5.494299 2.990912 2.542618 1.510827 2.493539 17 C 7.260969 4.824113 4.853223 3.934830 4.695054 18 C 6.732786 4.423365 4.308033 3.689667 4.370001 19 C 10.461571 9.020367 8.979753 8.952985 9.299925 20 C 7.454896 5.406363 5.323015 4.954535 5.503671 21 C 8.449646 6.459333 6.575934 6.172862 6.796900 22 C 9.334288 7.540604 7.644436 7.373111 7.915295 23 C 9.339217 7.728761 7.677733 7.573309 7.967983 24 C 8.447877 6.873990 6.637934 6.622771 6.903411 25 C 7.465700 5.671968 5.379546 5.257871 5.590953 26 C 3.363547 2.533394 1.531970 2.554505 3.018537 27 C 3.803318 3.607202 2.546724 3.642385 3.686811 28 C 4.469969 4.749710 3.823017 4.790460 4.678251 29 C 4.767654 5.110379 4.368943 5.147492 5.117931 30 C 4.418408 4.417084 3.863450 4.443681 4.657479 31 C 3.717507 3.128105 2.571991 3.144915 3.636089 32 H 3.138535 4.477071 5.251126 6.673088 7.691535 33 H 1.080542 2.874817 3.636002 4.919917 5.984488 34 H 4.428511 2.671766 1.936096 2.498999 3.104563 35 H 4.944699 2.752135 2.175211 1.092627 2.158380 36 H 8.175123 5.781153 5.911510 4.970528 5.693332 37 H 8.690844 6.616851 6.870155 6.340645 7.073552 38 H 10.171585 8.404143 8.607352 8.304160 8.892564 39 H 8.695506 7.324510 6.973933 7.095836 7.244564 40 H 6.914103 5.177679 4.658584 4.633016 4.822329 41 H 4.095031 3.850324 2.741554 3.885134 3.842335 42 H 5.598779 6.158202 5.452423 6.197605 6.080321 43 H 5.053631 5.094495 4.710371 5.115918 5.367295 44 H 2.728438 1.090589 2.194037 2.825669 4.245422 45 H 3.307574 1.090198 2.184579 2.744838 4.199922 46 H 6.145139 4.252156 2.805919 2.178280 1.092083 47 H 6.900789 4.734113 3.531656 2.178235 1.093105 48 H 5.942837 4.266748 2.848593 2.182918 1.092318 16 17 18 19 20 16 C 0.000000 17 C 2.446614 0.000000 18 C 2.240313 1.373152 0.000000 19 C 7.765059 6.629718 5.717096 0.000000 20 C 3.609857 2.541768 1.473842 4.243337 0.000000 21 C 4.741062 3.036223 2.509896 3.727218 1.406595 22 C 5.999412 4.417040 3.784515 2.459002 2.431235 23 C 6.349335 5.222517 4.284848 1.432257 2.811080 24 C 5.560822 4.957366 3.775608 2.459573 2.431180 25 C 4.174206 3.774851 2.495428 3.728709 1.405859 26 C 3.890186 6.287331 5.799745 10.353060 6.810855 27 C 4.902528 7.283975 6.603976 10.596868 7.425243 28 C 6.157408 8.576319 7.957411 11.937085 8.806976 29 C 6.608868 9.035059 8.603440 12.986301 9.603961 30 C 5.900594 8.259714 8.009995 12.798758 9.145826 31 C 4.557154 6.896705 6.654496 11.550869 7.813052 32 H 6.813580 8.004059 7.126014 9.000796 7.230290 33 H 5.774363 7.670370 7.277652 11.373443 8.147199 34 H 2.464605 4.230879 3.215548 7.145270 3.823021 35 H 2.122953 4.278787 4.347004 9.832941 5.719950 36 H 3.504971 1.079760 2.215334 6.623786 2.944256 37 H 4.848900 2.747220 2.735129 4.591406 2.165395 38 H 6.886909 5.078648 4.657241 2.680436 3.413710 39 H 6.200361 5.896040 4.644253 2.681798 3.413594 40 H 3.794918 4.047033 2.696431 4.600995 2.154760 41 H 4.924462 7.188227 6.332902 9.840875 6.968206 42 H 7.672314 10.100658 9.679154 14.004965 10.673983 43 H 6.542380 8.815596 8.707198 13.688767 9.917965 44 H 3.397685 5.168753 5.038132 9.929438 6.162417 45 H 2.575427 3.963194 3.574779 8.177223 4.521114 46 H 2.783518 4.827314 4.220254 8.618531 5.118706 47 H 2.696958 4.495364 4.407312 9.460119 5.595759 48 H 3.447883 5.727377 5.427402 10.283421 6.554193 21 22 23 24 25 21 C 0.000000 22 C 1.387821 0.000000 23 C 2.418092 1.406098 0.000000 24 C 2.794260 2.431201 1.404988 0.000000 25 C 2.419292 2.794828 2.418465 1.389011 0.000000 26 C 8.091077 9.135289 9.089934 7.973714 6.759464 27 C 8.764454 9.676220 9.431865 8.202703 7.113518 28 C 10.149404 11.062505 10.795129 9.544643 8.478603 29 C 10.910029 11.922640 11.781817 10.586000 9.438763 30 C 10.386428 11.498296 11.520028 10.418715 9.183204 31 C 9.028515 10.163082 10.244751 9.194977 7.928702 32 H 8.017741 8.473832 8.201924 7.425650 6.909404 33 H 9.167066 10.136471 10.200824 9.294638 8.232863 34 H 5.158862 6.051139 5.892489 4.765532 3.574683 35 H 6.827380 8.099501 8.429979 7.566893 6.188696 36 H 2.936102 4.260398 5.288704 5.299648 4.300725 37 H 1.084558 2.134550 3.395038 3.878589 3.407476 38 H 2.149049 1.084309 2.161293 3.413440 3.879113 39 H 3.878670 3.413711 2.160346 1.084415 2.149995 40 H 3.401018 3.878141 3.400082 2.144038 1.083329 41 H 8.324896 9.122357 8.746644 7.465673 6.477742 42 H 11.986951 12.989005 12.819812 11.603620 10.477760 43 H 11.112039 12.276163 12.381311 11.326129 10.057906 44 H 7.137174 8.297411 8.608059 7.821272 6.581120 45 H 5.473595 6.574116 6.867577 6.136129 4.942754 46 H 6.477411 7.467258 7.349782 6.189791 4.957760 47 H 6.794173 7.953049 8.113398 7.147145 5.833218 48 H 7.861952 8.968287 8.973394 7.858333 6.573154 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414994 1.389222 0.000000 29 C 2.837039 2.436617 1.388895 0.000000 30 C 2.452945 2.794297 2.386961 1.394472 0.000000 31 C 1.399297 2.384182 2.725852 2.400025 1.387994 32 H 5.668512 5.668588 6.494995 7.254430 7.255304 33 H 3.222139 3.759168 4.176563 4.166458 3.677281 34 H 3.211056 3.627580 5.015408 5.901918 5.658421 35 H 2.778262 4.058100 5.016506 5.076046 4.121714 36 H 7.340410 8.359211 9.646172 10.073962 9.253912 37 H 8.396081 9.209533 10.580809 11.228075 10.580706 38 H 10.114730 10.701232 12.089702 12.920316 12.449735 39 H 8.192407 8.237403 9.526695 10.660609 10.634681 40 H 5.937181 6.174977 7.518108 8.527759 8.364359 41 H 2.151893 1.081703 2.148225 3.409447 3.875858 42 H 3.920584 3.412093 2.150665 1.083771 2.168039 43 H 3.418993 3.877747 3.385153 2.168045 1.084032 44 H 2.755851 4.010517 4.951726 5.010559 4.072331 45 H 3.476096 4.509599 5.736622 6.161310 5.452771 46 H 3.342597 3.675327 4.754545 5.459739 5.241272 47 H 4.028247 4.749379 5.661031 5.982910 5.427359 48 H 2.688404 3.216331 3.951624 4.259331 3.868846 31 32 33 34 35 31 C 0.000000 32 H 6.510750 0.000000 33 H 3.166268 4.168315 0.000000 34 H 4.453921 5.042722 5.010873 0.000000 35 H 2.849910 7.157245 4.820253 3.499813 0.000000 36 H 7.893444 8.807245 8.588111 5.272069 5.222119 37 H 9.200589 8.476224 9.341803 5.690749 6.842816 38 H 11.098750 9.233550 10.976107 7.075611 8.968348 39 H 9.486863 7.471814 9.569178 5.043577 8.102448 40 H 7.168325 6.533040 7.645591 2.782397 5.646812 41 H 3.373386 5.335195 4.314616 3.190318 4.539986 42 H 3.394407 8.036876 4.931208 6.955211 6.082698 43 H 2.138418 8.039213 4.167538 6.578459 4.591867 44 H 2.824081 5.170972 2.687490 3.653288 2.573324 45 H 4.121363 4.614499 3.794313 2.565543 3.034645 46 H 4.265044 7.477727 6.327787 2.686482 3.066689 47 H 4.448941 8.646024 6.897528 3.913976 2.517341 48 H 3.085077 7.941929 5.815854 3.776845 2.478475 36 37 38 39 40 36 H 0.000000 37 H 2.313237 0.000000 38 H 4.718609 2.458144 0.000000 39 H 6.313700 4.962968 4.309261 0.000000 40 H 4.774157 4.304664 4.962434 2.472923 0.000000 41 H 8.264730 8.880171 10.169142 7.398241 5.493820 42 H 11.135528 12.310553 13.991999 11.637478 9.546765 43 H 9.760485 11.223182 13.196237 11.594735 9.281254 44 H 6.059329 7.154137 9.107703 8.330667 6.133019 45 H 4.868466 5.582657 7.395966 6.699272 4.621066 46 H 5.837586 6.911354 8.490980 6.415237 4.082235 47 H 5.385399 6.978145 8.879928 7.566464 5.181584 48 H 6.722014 8.139758 9.955827 8.124045 5.739475 41 42 43 44 45 41 H 0.000000 42 H 4.293260 0.000000 43 H 4.959421 2.528243 0.000000 44 H 4.497420 6.010906 4.548204 0.000000 45 H 4.589960 7.220226 6.100740 1.771362 0.000000 46 H 3.520979 6.412832 6.073278 4.787394 4.433226 47 H 4.921347 6.895537 6.004348 4.927068 4.844328 48 H 3.581120 5.154411 4.561883 4.436125 4.759162 46 47 48 46 H 0.000000 47 H 1.774968 0.000000 48 H 1.774106 1.770424 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): 0.2271973 0.0712802 0.0647913 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 3103.2307936452 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.000489 -0.000185 0.000155 Rot= 1.000000 0.000005 0.000005 -0.000011 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40914747. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 3671 734. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 3691 3690. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954872 A.U. after 6 cycles NFock= 6 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002458 0.000005173 0.000001807 2 9 0.000002659 -0.000000782 0.000007221 3 9 -0.000004082 0.000001076 0.000000633 4 8 -0.000000569 -0.000001893 -0.000009799 5 7 -0.000001755 -0.000007847 0.000002352 6 7 0.000003442 -0.000000103 0.000002234 7 7 -0.000006038 -0.000003053 0.000002782 8 7 -0.000011819 0.000005970 -0.000005035 9 7 -0.000009011 0.000001174 -0.000007649 10 6 -0.000002424 -0.000002197 -0.000007729 11 6 0.000006339 0.000002553 0.000006193 12 6 0.000006597 -0.000000596 -0.000004758 13 6 0.000002921 -0.000002701 0.000002122 14 6 0.000010026 0.000007951 0.000003694 15 6 -0.000005628 0.000003887 0.000001578 16 6 0.000012012 -0.000010920 0.000001468 17 6 -0.000000848 -0.000001167 -0.000001240 18 6 0.000001160 -0.000000377 0.000003682 19 6 0.000011593 -0.000006470 0.000007488 20 6 0.000000533 0.000000726 -0.000000327 21 6 0.000005138 -0.000005192 -0.000000510 22 6 -0.000003406 0.000002520 -0.000010460 23 6 -0.000000078 -0.000002303 -0.000001447 24 6 -0.000009656 0.000002947 0.000000254 25 6 0.000001040 -0.000001129 0.000001905 26 6 -0.000003067 0.000005423 -0.000000667 27 6 0.000003700 -0.000002272 -0.000002634 28 6 -0.000001351 -0.000000194 -0.000000544 29 6 0.000002762 0.000001839 -0.000001010 30 6 0.000003439 -0.000001641 0.000002642 31 6 0.000000165 -0.000000252 -0.000000530 32 1 0.000002691 -0.000000497 0.000000236 33 1 0.000001827 0.000002060 -0.000003829 34 1 0.000001637 -0.000003361 0.000015705 35 1 -0.000004789 0.000005680 -0.000002515 36 1 -0.000000362 0.000000088 0.000002781 37 1 -0.000002622 0.000000809 0.000002188 38 1 -0.000000164 -0.000001561 0.000003161 39 1 0.000002507 -0.000003056 -0.000001967 40 1 0.000000626 -0.000000372 -0.000002306 41 1 -0.000001929 0.000002816 -0.000000538 42 1 -0.000000186 0.000001243 -0.000000584 43 1 -0.000002677 0.000002802 0.000000553 44 1 -0.000004907 0.000004439 -0.000004884 45 1 -0.000001429 -0.000000471 0.000002324 46 1 0.000001760 0.000000623 0.000001761 47 1 -0.000003367 -0.000002406 0.000000077 48 1 0.000000047 0.000001014 -0.000005878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015705 RMS 0.000004293 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 0.000020493 RMS 0.000003335 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= -1.82D-08 DEPred=-2.30D-08 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.43D-03 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00228 0.00233 0.00362 0.00477 0.00791 Eigenvalues --- 0.00902 0.01076 0.01218 0.01513 0.01556 Eigenvalues --- 0.01738 0.01812 0.01895 0.02011 0.02022 Eigenvalues --- 0.02084 0.02092 0.02115 0.02128 0.02129 Eigenvalues --- 0.02129 0.02159 0.02161 0.02164 0.02167 Eigenvalues --- 0.02188 0.02195 0.02212 0.02223 0.02228 Eigenvalues --- 0.02290 0.02400 0.02442 0.02508 0.02961 Eigenvalues --- 0.04247 0.04345 0.04557 0.05083 0.05376 Eigenvalues --- 0.05526 0.05571 0.05901 0.06509 0.06655 Eigenvalues --- 0.07295 0.08219 0.08257 0.09723 0.12721 Eigenvalues --- 0.15646 0.15822 0.15987 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16001 0.16005 Eigenvalues --- 0.16016 0.16044 0.16162 0.17050 0.17742 Eigenvalues --- 0.18350 0.19103 0.20345 0.21881 0.22088 Eigenvalues --- 0.22178 0.22816 0.23046 0.23177 0.23625 Eigenvalues --- 0.23946 0.24240 0.24349 0.24713 0.24965 Eigenvalues --- 0.25004 0.25016 0.25083 0.25224 0.25781 Eigenvalues --- 0.26570 0.28166 0.28710 0.28941 0.29889 Eigenvalues --- 0.30551 0.32083 0.33296 0.34336 0.34467 Eigenvalues --- 0.34504 0.34801 0.34849 0.35191 0.35239 Eigenvalues --- 0.35343 0.35386 0.35422 0.35466 0.35529 Eigenvalues --- 0.35606 0.35778 0.35821 0.35958 0.36034 Eigenvalues --- 0.38097 0.38225 0.40653 0.41163 0.41863 Eigenvalues --- 0.42415 0.42745 0.44788 0.45015 0.45689 Eigenvalues --- 0.45839 0.46076 0.46259 0.46411 0.47158 Eigenvalues --- 0.47452 0.47947 0.48553 0.49803 0.50855 Eigenvalues --- 0.51513 0.52245 0.53150 0.54270 0.58469 Eigenvalues --- 0.62168 0.64059 1.25889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.05274726D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.82637 0.19653 -0.01427 -0.01657 0.00794 Iteration 1 RMS(Cart)= 0.00022180 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31387 0.00000 0.00000 0.00003 0.00002 3.31389 R2 3.26385 0.00000 0.00000 -0.00001 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00001 0.00000 -0.00001 0.00000 2.66983 R6 1.84759 0.00002 0.00000 0.00001 0.00001 1.84760 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74671 -0.00001 0.00000 -0.00001 -0.00001 2.74671 R10 2.50373 0.00000 0.00000 -0.00001 -0.00001 2.50372 R11 2.57704 0.00000 0.00000 0.00000 0.00000 2.57704 R12 2.50374 -0.00001 0.00000 -0.00001 -0.00002 2.50372 R13 2.46737 -0.00001 0.00000 -0.00002 -0.00002 2.46735 R14 2.61968 0.00000 0.00000 0.00000 0.00000 2.61968 R15 2.19976 -0.00001 0.00000 -0.00001 -0.00001 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04193 0.00000 0.00000 0.00001 0.00001 2.04194 R18 2.95380 -0.00001 0.00000 -0.00001 -0.00001 2.95379 R19 2.06092 0.00001 0.00000 0.00002 0.00001 2.06093 R20 2.06018 0.00000 0.00000 0.00001 0.00001 2.06018 R21 2.97946 -0.00001 0.00001 -0.00002 -0.00001 2.97945 R22 2.89500 0.00000 0.00000 -0.00001 -0.00001 2.89500 R23 2.91583 0.00000 0.00000 0.00000 0.00000 2.91583 R24 2.85505 0.00000 0.00000 0.00001 0.00001 2.85506 R25 2.06477 0.00001 0.00000 0.00001 0.00001 2.06478 R26 2.06374 0.00000 0.00000 0.00001 0.00000 2.06374 R27 2.06567 0.00000 0.00000 0.00001 0.00001 2.06568 R28 2.06418 0.00001 0.00000 0.00001 0.00001 2.06419 R29 2.59488 0.00000 0.00000 0.00000 0.00000 2.59488 R30 2.04045 0.00000 0.00000 0.00001 0.00001 2.04046 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78515 R32 2.70657 0.00000 0.00000 0.00001 0.00001 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62260 0.00000 0.00000 0.00000 0.00000 2.62260 R36 2.04952 0.00000 0.00000 0.00001 0.00001 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04905 0.00000 0.00000 0.00001 0.00001 2.04905 R39 2.65504 0.00000 0.00000 0.00000 0.00000 2.65504 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 2.04925 0.00000 0.00000 0.00001 0.00001 2.04925 R42 2.04719 0.00000 0.00000 0.00001 0.00000 2.04720 R43 2.64465 0.00000 0.00000 0.00001 0.00000 2.64466 R44 2.64429 -0.00001 0.00000 -0.00001 -0.00001 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62293 0.00000 0.00000 0.00000 0.00000 2.62293 R51 2.04852 0.00000 0.00000 0.00001 0.00001 2.04853 A1 1.55885 0.00000 0.00000 0.00001 0.00000 1.55886 A2 1.86327 0.00000 0.00002 -0.00002 -0.00001 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11050 0.00001 0.00000 0.00001 0.00001 2.11051 A5 2.26302 0.00000 0.00000 -0.00001 -0.00001 2.26301 A6 1.78682 0.00000 0.00000 -0.00002 -0.00001 1.78680 A7 1.78634 0.00000 0.00000 -0.00001 -0.00001 1.78633 A8 1.96563 0.00000 0.00000 0.00001 0.00001 1.96564 A9 2.01152 0.00000 0.00000 0.00002 0.00002 2.01154 A10 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 A11 2.15001 0.00000 0.00000 -0.00002 -0.00002 2.14999 A12 1.93065 0.00000 0.00000 0.00001 0.00001 1.93065 A13 2.14583 0.00000 0.00000 0.00000 0.00000 2.14583 A14 2.20667 0.00000 0.00000 -0.00001 -0.00001 2.20666 A15 1.97719 0.00000 0.00000 0.00002 0.00002 1.97721 A16 1.89507 0.00000 0.00001 -0.00003 -0.00002 1.89505 A17 1.85628 0.00000 0.00000 0.00001 0.00002 1.85630 A18 1.92458 0.00000 0.00000 -0.00003 -0.00003 1.92455 A19 1.91206 0.00000 0.00000 0.00001 0.00001 1.91207 A20 1.89603 0.00000 0.00000 0.00001 0.00001 1.89603 A21 1.91758 0.00000 0.00000 0.00004 0.00004 1.91763 A22 1.92333 0.00000 0.00002 -0.00002 0.00000 1.92333 A23 1.86911 0.00001 0.00002 0.00001 0.00003 1.86914 A24 1.90720 0.00000 0.00000 -0.00003 -0.00003 1.90717 A25 1.91762 0.00000 -0.00002 -0.00001 -0.00003 1.91759 A26 1.92879 0.00000 -0.00002 0.00000 -0.00001 1.92878 A27 1.94938 0.00000 0.00000 -0.00001 -0.00001 1.94937 A28 1.93487 0.00000 0.00000 0.00001 0.00002 1.93489 A29 1.88104 0.00000 0.00000 -0.00001 -0.00001 1.88103 A30 1.91068 0.00000 0.00000 0.00001 0.00001 1.91068 A31 1.89808 0.00000 0.00000 0.00000 -0.00001 1.89807 A32 1.88823 0.00000 0.00000 0.00001 0.00000 1.88823 A33 1.92580 0.00000 0.00000 -0.00002 -0.00002 1.92578 A34 1.92468 0.00000 0.00000 0.00002 0.00002 1.92470 A35 1.93196 0.00000 0.00000 0.00001 0.00001 1.93197 A36 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A37 1.89573 0.00000 0.00000 0.00000 0.00000 1.89572 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.97990 0.00000 0.00000 -0.00001 -0.00001 1.97989 A40 2.13872 0.00000 0.00001 -0.00004 -0.00003 2.13869 A41 2.16421 0.00000 -0.00001 0.00006 0.00004 2.16425 A42 1.93141 0.00000 0.00000 0.00000 0.00000 1.93140 A43 2.10433 0.00000 0.00000 0.00000 0.00000 2.10433 A44 2.24720 0.00000 0.00000 0.00000 0.00000 2.24720 A45 1.98891 0.00000 0.00000 0.00000 0.00000 1.98891 A46 2.08782 0.00000 0.00000 -0.00001 -0.00001 2.08781 A47 2.20637 0.00000 0.00000 0.00001 0.00001 2.20638 A48 2.11563 0.00000 0.00000 0.00001 0.00001 2.11563 A49 2.09621 0.00000 0.00000 0.00000 0.00000 2.09621 A50 2.07135 0.00000 0.00000 -0.00001 -0.00001 2.07134 A51 2.11051 0.00000 0.00000 0.00000 0.00000 2.11051 A52 2.09766 0.00000 0.00000 0.00001 0.00001 2.09767 A53 2.07487 0.00000 0.00000 -0.00001 -0.00001 2.07486 A54 2.09221 0.00000 0.00000 0.00001 0.00001 2.09221 A55 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A56 2.09201 0.00000 0.00000 -0.00001 -0.00001 2.09201 A57 2.09563 0.00000 0.00000 0.00000 0.00000 2.09564 A58 2.09780 0.00000 0.00000 0.00001 0.00001 2.09780 A59 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0.00000 0.00000 0.00000 -0.00001 3.14029 D105 -0.01029 0.00000 0.00000 0.00004 0.00004 -0.01025 D106 3.12947 0.00000 0.00000 0.00000 0.00000 3.12947 D107 -3.13891 0.00000 0.00000 0.00003 0.00003 -3.13888 D108 0.00085 0.00000 0.00000 -0.00001 -0.00001 0.00084 D109 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D110 -0.00042 0.00000 0.00000 0.00001 0.00001 -0.00040 D111 0.00081 0.00000 0.00000 0.00001 0.00001 0.00082 D112 -3.14101 0.00000 0.00000 0.00002 0.00002 -3.14099 D113 -3.14121 0.00000 0.00000 -0.00001 -0.00001 -3.14122 D114 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D115 0.00061 0.00000 0.00000 -0.00002 -0.00002 0.00059 D116 -3.14140 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D117 -0.00008 0.00000 0.00000 0.00001 0.00001 -0.00007 D118 -3.14092 0.00000 0.00000 0.00001 0.00001 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00110 0.00000 0.00000 -0.00001 -0.00001 0.00109 D121 3.13913 0.00000 0.00000 -0.00003 -0.00003 3.13909 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00321 0.00000 0.00000 -0.00003 -0.00003 -0.00323 D124 3.14019 0.00000 0.00000 0.00001 0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001037 0.000006 NO RMS Displacement 0.000222 0.000004 NO Predicted change in Energy=-7.068015D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977957 7.974095 6.702209 2 9 0 -2.003748 10.818749 2.785071 3 9 0 2.377469 9.356847 -0.093028 4 8 0 1.104311 8.430329 4.457686 5 7 0 1.122292 11.237048 5.083869 6 7 0 2.148012 10.961428 5.935997 7 7 0 2.686765 12.699580 4.577590 8 7 0 -0.488677 7.369691 6.502871 9 7 0 3.757960 4.173620 12.013756 10 6 0 3.054773 11.863360 5.590019 11 6 0 1.466883 12.272350 4.286465 12 6 0 -0.098713 10.448797 5.105058 13 6 0 -0.044271 9.199855 4.166767 14 6 0 -1.346050 8.335147 4.375316 15 6 0 -1.366339 7.102187 3.447836 16 6 0 -1.469240 7.886283 5.812658 17 6 0 -2.190422 7.266963 8.067058 18 6 0 -0.869052 7.017884 7.788682 19 6 0 2.976201 4.657984 11.300116 20 6 0 0.119948 6.419316 8.702904 21 6 0 -0.122607 6.335865 10.085911 22 6 0 0.806709 5.757933 10.939379 23 6 0 2.013080 5.253033 10.422798 24 6 0 2.270564 5.338125 9.044231 25 6 0 1.331747 5.915434 8.198841 26 6 0 0.073064 9.649904 2.707106 27 6 0 1.187290 9.292279 1.939522 28 6 0 1.288506 9.719254 0.621423 29 6 0 0.316199 10.501627 0.011880 30 6 0 -0.799922 10.866286 0.764109 31 6 0 -0.898291 10.438864 2.080985 32 1 0 4.011890 11.924353 6.089836 33 1 0 0.808373 12.677093 3.531398 34 1 0 0.943052 7.997967 5.319641 35 1 0 -2.206686 8.965860 4.140037 36 1 0 -2.741070 7.060089 8.972528 37 1 0 -1.037708 6.740416 10.504484 38 1 0 0.609888 5.701809 12.004200 39 1 0 3.200555 4.949968 8.643714 40 1 0 1.529287 5.973042 7.135231 41 1 0 1.967528 8.684119 2.377069 42 1 0 0.431842 10.814514 -1.019280 43 1 0 -1.592379 11.475036 0.343911 44 1 0 -0.933413 11.093595 4.827725 45 1 0 -0.236905 10.124408 6.136665 46 1 0 -0.483439 6.482972 3.620207 47 1 0 -2.258242 6.499565 3.638217 48 1 0 -1.378422 7.408087 2.399289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938129 0.000000 3 F 8.761726 5.442028 0.000000 4 O 4.680913 4.261716 4.815430 0.000000 5 N 5.484335 3.902764 5.648972 2.875778 0.000000 6 N 5.982207 5.214000 6.243114 3.111459 1.361687 7 N 7.676802 5.362048 5.751886 4.554672 2.200657 8 N 2.569349 5.292776 7.461198 2.800955 4.423262 9 N 9.382361 12.748476 13.241821 9.069488 10.240219 10 C 7.263414 5.877719 6.248070 4.107576 2.093547 11 C 6.638330 4.051224 5.339408 3.862887 1.351460 12 C 4.118869 3.024626 5.860370 2.437328 1.453494 13 C 4.066629 2.893001 4.902583 1.412814 2.520338 14 C 2.864945 3.021544 5.905469 2.453592 3.875022 15 C 3.734766 3.828627 5.624706 2.981253 5.095779 16 C 1.753636 4.248687 7.199782 2.958902 4.298233 17 C 1.727153 6.367842 9.582288 5.023569 5.969511 18 C 2.557781 6.385158 8.839231 4.121250 5.392849 19 C 8.221273 11.630173 12.338619 8.034514 9.239199 20 C 4.002140 7.673711 9.544313 4.799481 6.108408 21 C 4.720832 8.771386 10.908140 6.129358 7.112791 22 C 6.098252 10.000163 11.710400 7.017308 8.025416 23 C 6.793924 10.268738 11.294099 6.819358 8.068836 24 C 6.323004 9.353292 9.982538 5.653165 7.197242 25 C 5.005151 8.029753 9.038360 4.513609 6.169806 26 C 5.298860 2.384413 3.638257 2.369676 3.044488 27 C 6.462978 3.637002 2.356258 2.662892 3.697739 28 C 7.630482 4.090134 1.351895 4.051193 4.716434 29 C 7.874033 3.629505 2.360161 4.967553 5.188034 30 C 6.954828 2.352816 3.620622 4.816897 4.742646 31 C 5.635229 1.364582 4.077708 3.700450 3.706368 32 H 8.052173 6.952102 6.891388 4.829713 3.135942 33 H 6.819716 3.452313 5.159705 4.356672 2.140663 34 H 4.157688 4.802550 5.762039 0.977706 3.252593 35 H 2.853626 2.304413 6.251895 3.369035 4.138986 36 H 2.458835 7.277074 10.661091 6.086733 6.891606 37 H 4.443402 8.783813 11.437500 6.633839 7.366707 38 H 6.793160 10.863081 12.760352 8.039848 8.876510 39 H 7.147643 9.790355 9.819812 5.833522 7.517916 40 H 4.950451 7.408583 8.026037 3.658977 5.664229 41 H 6.608237 4.527046 2.592681 2.266830 3.815578 42 H 8.905959 4.517212 2.601577 6.011132 6.156597 43 H 7.389477 2.561093 4.520767 5.784938 5.467474 44 H 4.174342 2.322410 6.179971 3.373757 2.076563 45 H 3.529455 3.851886 6.799499 2.736373 2.047868 46 H 4.236132 4.669877 5.498369 2.648494 5.227037 47 H 3.475670 4.409987 6.601217 3.963098 5.996806 48 H 4.625365 3.488908 4.910807 3.383185 5.302969 6 7 8 9 10 6 N 0.000000 7 N 2.270836 0.000000 8 N 4.491554 6.495988 0.000000 9 N 9.252320 11.363802 7.656281 0.000000 10 C 1.324914 1.363710 5.795033 10.044450 0.000000 11 C 2.214364 1.324912 5.724748 11.425825 2.094736 12 C 2.449699 3.619826 3.403946 10.098608 3.490079 13 C 3.322562 4.458184 3.000730 10.064553 4.327121 14 C 4.641288 5.945821 2.488712 10.085385 5.769839 15 C 5.782331 7.002485 3.189841 10.402399 6.841341 16 C 4.749342 6.478086 1.305667 8.919703 6.027720 17 C 6.083790 8.091765 2.313691 7.780002 7.400990 18 C 5.299685 7.432134 1.386277 6.881157 6.611291 19 C 8.318238 10.485389 6.509400 1.164060 9.193956 20 C 5.692065 7.940307 2.472606 5.407405 6.923934 21 C 6.616142 8.873051 3.747129 4.842591 7.801410 22 C 7.342294 9.601741 4.894731 3.517699 8.422926 23 C 7.261912 9.490594 5.109291 2.596321 8.254532 24 C 6.426327 8.620622 4.266050 3.519445 7.424639 25 C 5.590063 7.808596 2.881861 4.844997 6.719568 26 C 4.056012 4.430650 4.463492 11.409727 4.701187 27 C 4.436312 4.562623 5.227750 11.588753 4.839843 28 C 5.525074 5.146720 6.578013 12.908815 5.692437 29 C 6.217886 5.594308 7.251883 13.997657 6.361583 30 C 5.953804 5.482753 6.727290 13.860757 6.256375 31 C 4.941068 4.918994 5.398211 12.633047 5.474415 32 H 2.103552 2.154952 6.416436 9.758646 1.081485 33 H 3.243491 2.150205 6.219366 12.367680 3.153791 34 H 3.257902 5.069155 1.960768 8.207345 4.412905 35 H 5.115775 6.170736 3.329008 10.978980 6.179070 36 H 6.952992 8.976677 3.356834 7.734220 8.252550 37 H 6.988335 9.193008 4.087826 5.644889 8.194200 38 H 8.176339 10.413297 5.852632 3.499401 9.224094 39 H 6.676619 8.766632 4.903948 3.502942 7.559187 40 H 5.167686 7.288867 2.534301 5.657288 6.277789 41 H 4.229028 4.635031 4.978243 10.789623 4.648948 42 H 7.165382 6.321638 8.324478 15.000819 7.187676 43 H 6.747276 6.142851 7.483635 14.768956 7.019150 44 H 3.277334 3.968305 4.107477 11.024249 4.132706 45 H 2.535488 4.196435 2.790334 9.268819 3.762701 46 H 5.687177 7.043649 3.015966 9.683710 6.734068 47 H 6.678555 7.985970 3.477747 10.571394 7.797947 48 H 6.129459 7.019304 4.199108 11.370231 7.048647 11 12 13 14 15 11 C 0.000000 12 C 2.539002 0.000000 13 C 3.426097 1.563077 0.000000 14 C 4.839634 2.560447 1.576656 0.000000 15 C 5.954916 3.943736 2.581654 1.542991 0.000000 16 C 5.494331 2.990906 2.542630 1.510830 2.493547 17 C 7.261037 4.824184 4.853277 3.934836 4.695047 18 C 6.732870 4.423395 4.308077 3.689685 4.370051 19 C 10.461735 9.020386 8.979783 8.953002 9.300004 20 C 7.455010 5.406387 5.323053 4.954551 5.503734 21 C 8.449965 6.459542 6.576081 6.172912 6.796922 22 C 9.334598 7.540775 7.644558 7.373149 7.915324 23 C 9.339364 7.728777 7.677761 7.573323 7.968057 24 C 8.447823 6.873829 6.637851 6.622749 6.903522 25 C 7.465609 5.671780 5.379448 5.257847 5.591073 26 C 3.363677 2.533359 1.531967 2.554486 3.018514 27 C 3.803569 3.607209 2.546744 3.642391 3.686806 28 C 4.470196 4.749694 3.823027 4.790444 4.678232 29 C 4.767767 5.110323 4.368940 5.147454 5.117902 30 C 4.418417 4.416993 3.863428 4.443617 4.657430 31 C 3.717507 3.128009 2.571960 3.144848 3.636037 32 H 3.138519 4.477065 5.251050 6.673043 7.691475 33 H 1.080546 2.874807 3.636190 4.919983 5.984641 34 H 4.428566 2.671682 1.936093 2.499085 3.104732 35 H 4.944636 2.752074 2.175203 1.092634 2.158379 36 H 8.175190 5.781238 5.911571 4.970535 5.693319 37 H 8.691319 6.617220 6.870401 6.340736 7.073553 38 H 10.172015 8.404414 8.607532 8.304218 8.892575 39 H 8.695316 7.324232 6.973771 7.095793 7.244702 40 H 6.913800 5.177293 4.658345 4.632951 4.822499 41 H 4.095343 3.850372 2.741594 3.885174 3.842359 42 H 5.598886 6.158146 5.452421 6.197567 6.080293 43 H 5.053565 5.094381 4.710341 5.115838 5.367239 44 H 2.728342 1.090597 2.194013 2.825594 4.245333 45 H 3.307535 1.090201 2.184584 2.744816 4.199910 46 H 6.145287 4.252124 2.805895 2.178265 1.092086 47 H 6.900858 4.734092 3.531657 2.178250 1.093110 48 H 5.942915 4.266703 2.848573 2.182927 1.092324 16 17 18 19 20 16 C 0.000000 17 C 2.446626 0.000000 18 C 2.240315 1.373154 0.000000 19 C 7.765054 6.629738 5.717103 0.000000 20 C 3.609851 2.541773 1.473840 4.243346 0.000000 21 C 4.741087 3.036210 2.509898 3.727223 1.406594 22 C 5.999424 4.417035 3.784513 2.459007 2.431232 23 C 6.349327 5.222533 4.284851 1.432261 2.811086 24 C 5.560783 4.957386 3.775604 2.459580 2.431179 25 C 4.174164 3.774874 2.495425 3.728715 1.405858 26 C 3.890182 6.287357 5.799787 10.353129 6.810909 27 C 4.902567 7.284061 6.604097 10.597057 7.425394 28 C 6.157424 8.576371 7.957516 11.937305 8.807125 29 C 6.608846 9.035048 8.603484 12.986456 9.604044 30 C 5.900530 8.259641 8.009969 12.798810 9.145827 31 C 4.557086 6.896638 6.654454 11.550872 7.813026 32 H 6.813635 8.004333 7.126227 9.001100 7.230544 33 H 5.774386 7.670364 7.277697 11.373591 8.147280 34 H 2.464689 4.230995 3.215657 7.145297 3.823102 35 H 2.122963 4.278785 4.347009 9.832947 5.719953 36 H 3.504986 1.079763 2.215338 6.623818 2.944267 37 H 4.848965 2.747189 2.735144 4.591407 2.165401 38 H 6.886937 5.078635 4.657243 2.680437 3.413710 39 H 6.200307 5.896069 4.644250 2.681802 3.413595 40 H 3.794845 4.047069 2.696428 4.601001 2.154761 41 H 4.924550 7.188383 6.333094 9.841135 6.968434 42 H 7.672290 10.100640 9.679201 14.005147 10.674076 43 H 6.542286 8.815470 8.707124 13.688774 9.917919 44 H 3.397655 5.168797 5.038138 9.929453 6.162424 45 H 2.575429 3.963286 3.574810 8.177229 4.521131 46 H 2.783510 4.827310 4.220310 8.618625 5.118783 47 H 2.696981 4.495346 4.407365 9.460207 5.595827 48 H 3.447899 5.727378 5.427455 10.283507 6.554261 21 22 23 24 25 21 C 0.000000 22 C 1.387819 0.000000 23 C 2.418094 1.406097 0.000000 24 C 2.794253 2.431192 1.404986 0.000000 25 C 2.419286 2.794820 2.418466 1.389010 0.000000 26 C 8.091224 9.135425 9.089997 7.973682 6.759415 27 C 8.764695 9.676460 9.432042 8.202787 7.113580 28 C 10.149635 11.062748 10.795327 9.544759 8.478689 29 C 10.910189 11.922812 11.781950 10.586059 9.438794 30 C 10.386503 11.498375 11.520063 10.418678 9.183146 31 C 9.028573 10.163133 10.244743 9.194889 7.928597 32 H 8.018347 8.474432 8.202214 7.425569 6.909282 33 H 9.167308 10.136713 10.200950 9.294610 8.232799 34 H 5.159025 6.051264 5.892524 4.765461 3.574608 35 H 6.827420 8.099530 8.429982 7.566858 6.188658 36 H 2.936064 4.260382 5.288731 5.299696 4.300775 37 H 1.084562 2.134545 3.395039 3.878585 3.407477 38 H 2.149049 1.084313 2.161291 3.413434 3.879108 39 H 3.878666 3.413705 2.160344 1.084419 2.149996 40 H 3.401015 3.878135 3.400083 2.144037 1.083331 41 H 8.325215 9.122675 8.746895 7.465826 6.477874 42 H 11.987117 12.989190 12.819967 11.603706 10.477813 43 H 11.112059 12.276189 12.381301 11.326057 10.057813 44 H 7.137361 8.297568 8.608068 7.821115 6.580937 45 H 5.473817 6.574291 6.867581 6.135947 4.942540 46 H 6.477436 7.467291 7.349871 6.189931 4.957912 47 H 6.794152 7.953044 8.113482 7.147309 5.833398 48 H 7.861990 8.968329 8.973474 7.858441 6.573266 26 27 28 29 30 26 C 0.000000 27 C 1.399493 0.000000 28 C 2.414991 1.389221 0.000000 29 C 2.837039 2.436621 1.388895 0.000000 30 C 2.452942 2.794298 2.386959 1.394471 0.000000 31 C 1.399291 2.384181 2.725847 2.400025 1.387994 32 H 5.668361 5.668446 6.494830 7.254228 7.255094 33 H 3.222422 3.759603 4.176996 4.166760 3.677434 34 H 3.211092 3.627686 5.015518 5.901998 5.658452 35 H 2.778213 4.058065 5.016434 5.075944 4.121589 36 H 7.340437 8.359298 9.646222 10.073941 9.253828 37 H 8.396310 9.209842 10.581098 11.228290 10.580843 38 H 10.114919 10.701525 12.089996 12.920536 12.449861 39 H 8.192308 8.237420 9.526761 10.660627 10.634604 40 H 5.937018 6.174924 7.518096 8.527707 8.364223 41 H 2.151897 1.081701 2.148224 3.409449 3.875857 42 H 3.920586 3.412098 2.150669 1.083773 2.168041 43 H 3.418990 3.877752 3.385156 2.168050 1.084035 44 H 2.755769 4.010466 4.951637 5.010421 4.072157 45 H 3.476077 4.509632 5.736630 6.161267 5.452681 46 H 3.342590 3.675356 4.754578 5.459764 5.241268 47 H 4.028225 4.749370 5.660995 5.982856 5.427287 48 H 2.688365 3.216278 3.951557 4.259278 3.868800 31 32 33 34 35 31 C 0.000000 32 H 6.510563 0.000000 33 H 3.166397 4.168302 0.000000 34 H 4.453921 5.042566 5.011005 0.000000 35 H 2.849795 7.157170 4.820194 3.499875 0.000000 36 H 7.893372 8.807579 8.588083 5.272187 5.222116 37 H 9.200722 8.477072 9.342166 5.690996 6.842900 38 H 11.098851 9.234359 10.976446 7.075781 8.968399 39 H 9.486724 7.471453 9.569053 5.043420 8.102391 40 H 7.168131 6.532555 7.645366 2.782150 5.646736 41 H 3.373383 5.335088 4.315085 3.190468 4.539988 42 H 3.394409 8.036667 4.931496 6.955300 6.082591 43 H 2.138419 8.038990 4.167568 6.578472 4.591722 44 H 2.823913 5.170987 2.687331 3.653220 2.573207 45 H 4.121269 4.614569 3.794235 2.565458 3.034600 46 H 4.265019 7.477678 6.328017 2.686664 3.066682 47 H 4.448878 8.646001 6.897637 3.914164 2.517359 48 H 3.085037 7.941804 5.816026 3.776990 2.478484 36 37 38 39 40 36 H 0.000000 37 H 2.313119 0.000000 38 H 4.718568 2.458135 0.000000 39 H 6.313766 4.962968 4.309257 0.000000 40 H 4.774231 4.304671 4.962431 2.472921 0.000000 41 H 8.264893 8.880557 10.169514 7.398316 5.493823 42 H 11.135498 12.310767 13.992230 11.637531 9.546742 43 H 9.760342 11.223258 13.196305 11.594630 9.281096 44 H 6.059389 7.154484 9.107960 8.330404 6.132662 45 H 4.868574 5.583057 7.396243 6.698974 4.620650 46 H 5.837578 6.911350 8.490991 6.415414 4.082461 47 H 5.385369 6.978061 8.879880 7.566685 5.181864 48 H 6.722008 8.139782 9.955857 8.124175 5.739622 41 42 43 44 45 41 H 0.000000 42 H 4.293263 0.000000 43 H 4.959424 2.528250 0.000000 44 H 4.497416 6.010763 4.548001 0.000000 45 H 4.590046 7.220182 6.100615 1.771376 0.000000 46 H 3.521033 6.412865 6.073266 4.787319 4.433216 47 H 4.921373 6.895478 6.004260 4.926989 4.844331 48 H 3.581080 5.154359 4.561845 4.436023 4.759143 46 47 48 46 H 0.000000 47 H 1.774973 0.000000 48 H 1.774112 1.770434 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): 0.2272024 0.0712790 0.0647901 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 3103.2287929233 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000237 -0.000062 0.000091 Rot= 1.000000 0.000003 -0.000003 0.000006 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 3678 3499. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3687 3535. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004856 -0.000000096 -0.000001170 2 9 -0.000001081 0.000000879 0.000002205 3 9 -0.000002466 0.000000424 0.000000288 4 8 -0.000000146 0.000000775 -0.000006280 5 7 -0.000002747 -0.000007214 0.000002202 6 7 0.000002891 0.000000413 -0.000004224 7 7 -0.000000353 -0.000007957 0.000002876 8 7 -0.000004945 0.000003006 -0.000005404 9 7 -0.000004089 -0.000000202 -0.000003802 10 6 0.000005683 0.000005484 0.000000431 11 6 -0.000002830 0.000001420 0.000002027 12 6 0.000003843 0.000004224 -0.000002282 13 6 -0.000001043 -0.000001809 0.000003165 14 6 0.000005802 0.000007196 0.000001357 15 6 -0.000005173 -0.000000267 0.000000475 16 6 0.000004240 -0.000002511 0.000003008 17 6 0.000001555 0.000003582 0.000000618 18 6 -0.000000440 -0.000003108 0.000001568 19 6 0.000004033 -0.000004696 0.000001737 20 6 -0.000000190 0.000000162 -0.000001485 21 6 0.000002259 -0.000003311 0.000001845 22 6 -0.000003698 0.000001530 -0.000004942 23 6 0.000001416 -0.000002109 -0.000000814 24 6 -0.000005002 0.000000842 -0.000000552 25 6 0.000002231 -0.000001105 -0.000000622 26 6 0.000001986 0.000001108 -0.000000960 27 6 0.000000330 -0.000001532 0.000000357 28 6 -0.000000645 0.000001209 -0.000001074 29 6 0.000001204 0.000000210 -0.000000691 30 6 0.000000220 0.000000421 0.000002586 31 6 0.000001518 0.000002819 -0.000002991 32 1 0.000002221 -0.000001550 0.000000358 33 1 0.000002287 0.000000925 -0.000001181 34 1 0.000000926 -0.000003239 0.000007936 35 1 -0.000002128 0.000001794 0.000000646 36 1 0.000000407 0.000001168 0.000000860 37 1 -0.000000287 -0.000000138 0.000000827 38 1 0.000000014 -0.000001168 0.000000992 39 1 0.000000734 -0.000002112 -0.000001576 40 1 0.000000115 -0.000000810 -0.000000259 41 1 -0.000000801 0.000001257 0.000000282 42 1 -0.000000131 0.000000903 0.000000566 43 1 -0.000000778 0.000001932 0.000001080 44 1 -0.000000069 0.000000622 -0.000000125 45 1 -0.000001294 -0.000000317 0.000001137 46 1 0.000000447 0.000000421 0.000000560 47 1 -0.000000811 0.000000314 -0.000000100 48 1 -0.000000360 0.000000211 -0.000001454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007957 RMS 0.000002568 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 0.000008313 RMS 0.000001514 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= -8.73D-09 DEPred=-7.07D-09 R= 1.23D+00 Trust test= 1.23D+00 RLast= 9.75D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00206 0.00229 0.00335 0.00369 0.00767 Eigenvalues --- 0.00903 0.01064 0.01221 0.01519 0.01557 Eigenvalues --- 0.01738 0.01816 0.01907 0.02011 0.02022 Eigenvalues --- 0.02084 0.02092 0.02118 0.02128 0.02129 Eigenvalues --- 0.02130 0.02160 0.02163 0.02167 0.02175 Eigenvalues --- 0.02188 0.02195 0.02214 0.02225 0.02227 Eigenvalues --- 0.02288 0.02415 0.02442 0.02558 0.03048 Eigenvalues --- 0.04304 0.04436 0.04790 0.05110 0.05411 Eigenvalues --- 0.05513 0.05578 0.05944 0.06514 0.06693 Eigenvalues --- 0.07290 0.08237 0.08268 0.09718 0.12754 Eigenvalues --- 0.15656 0.15872 0.15937 0.15991 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16006 0.16027 0.16157 0.17102 0.17963 Eigenvalues --- 0.18643 0.19078 0.20403 0.21955 0.22067 Eigenvalues --- 0.22274 0.22880 0.23019 0.23282 0.23657 Eigenvalues --- 0.23957 0.24081 0.24698 0.24731 0.24960 Eigenvalues --- 0.24995 0.25026 0.25088 0.25772 0.26039 Eigenvalues --- 0.26682 0.28221 0.28672 0.29116 0.29911 Eigenvalues --- 0.31725 0.32005 0.33116 0.34363 0.34461 Eigenvalues --- 0.34477 0.34806 0.34924 0.35186 0.35275 Eigenvalues --- 0.35361 0.35386 0.35421 0.35446 0.35482 Eigenvalues --- 0.35640 0.35816 0.35933 0.35976 0.36317 Eigenvalues --- 0.37281 0.38290 0.40566 0.41182 0.41862 Eigenvalues --- 0.42423 0.42826 0.44781 0.45072 0.45701 Eigenvalues --- 0.46066 0.46212 0.46283 0.46512 0.47139 Eigenvalues --- 0.47433 0.48278 0.48572 0.49625 0.50693 Eigenvalues --- 0.51269 0.51825 0.52812 0.54080 0.58455 Eigenvalues --- 0.62424 0.63469 1.25437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.27314658D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.42161 -0.34754 -0.09038 0.01238 0.00394 Iteration 1 RMS(Cart)= 0.00030751 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31389 0.00000 0.00001 0.00001 0.00002 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00001 0.00000 2.66984 R6 1.84760 0.00001 0.00000 0.00001 0.00001 1.84761 R7 2.57321 0.00000 0.00000 0.00001 0.00001 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74671 0.00000 0.00000 -0.00001 -0.00001 2.74670 R10 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R11 2.57704 0.00000 0.00000 0.00000 0.00000 2.57704 R12 2.50372 0.00000 -0.00001 0.00000 -0.00001 2.50371 R13 2.46735 -0.00001 -0.00001 -0.00001 -0.00002 2.46733 R14 2.61968 0.00000 0.00000 0.00000 0.00000 2.61968 R15 2.19975 0.00000 0.00000 0.00000 -0.00001 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00001 2.04194 R18 2.95379 0.00000 -0.00001 0.00000 -0.00001 2.95378 R19 2.06093 0.00000 0.00001 0.00000 0.00001 2.06094 R20 2.06018 0.00000 0.00000 0.00000 0.00001 2.06019 R21 2.97945 0.00000 -0.00001 0.00001 0.00000 2.97945 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89500 R23 2.91583 0.00000 0.00000 0.00001 0.00001 2.91584 R24 2.85506 0.00000 0.00000 -0.00001 0.00000 2.85505 R25 2.06478 0.00000 0.00001 0.00000 0.00001 2.06479 R26 2.06374 0.00000 0.00000 0.00000 0.00001 2.06375 R27 2.06568 0.00000 0.00001 0.00000 0.00001 2.06568 R28 2.06419 0.00000 0.00001 0.00000 0.00001 2.06420 R29 2.59488 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R31 2.78515 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00001 2.70659 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 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0.00003 0.00002 1.86328 A3 1.90946 0.00000 0.00000 -0.00001 -0.00001 1.90945 A4 2.11051 0.00001 0.00000 0.00004 0.00004 2.11055 A5 2.26301 0.00000 0.00000 -0.00003 -0.00003 2.26298 A6 1.78680 0.00000 -0.00001 0.00001 0.00000 1.78680 A7 1.78633 0.00000 -0.00001 0.00001 0.00001 1.78633 A8 1.96564 0.00000 0.00001 0.00000 0.00001 1.96565 A9 2.01154 0.00000 0.00001 -0.00001 -0.00001 2.01153 A10 2.12163 0.00000 0.00000 0.00001 0.00001 2.12164 A11 2.14999 0.00000 -0.00001 0.00001 0.00000 2.14999 A12 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A13 2.14583 0.00000 0.00000 0.00001 0.00001 2.14583 A14 2.20666 0.00000 0.00000 0.00000 -0.00001 2.20665 A15 1.97721 0.00000 0.00001 0.00001 0.00002 1.97722 A16 1.89505 0.00000 -0.00001 -0.00002 -0.00003 1.89501 A17 1.85630 0.00000 0.00001 0.00003 0.00004 1.85634 A18 1.92455 0.00000 -0.00001 -0.00002 -0.00003 1.92452 A19 1.91207 0.00000 0.00001 0.00001 0.00001 1.91208 A20 1.89603 0.00000 0.00001 -0.00001 0.00000 1.89603 A21 1.91763 0.00000 0.00002 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3.14026 D105 -0.01025 0.00000 0.00002 -0.00001 0.00000 -0.01025 D106 3.12947 0.00000 0.00000 0.00001 0.00001 3.12948 D107 -3.13888 0.00000 0.00001 -0.00001 0.00000 -3.13888 D108 0.00084 0.00000 0.00000 0.00002 0.00001 0.00086 D109 3.14141 0.00000 0.00000 0.00001 0.00001 3.14142 D110 -0.00040 0.00000 0.00001 0.00000 0.00001 -0.00039 D111 0.00082 0.00000 0.00000 0.00002 0.00002 0.00084 D112 -3.14099 0.00000 0.00001 0.00001 0.00002 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00004 D115 0.00059 0.00000 -0.00001 0.00001 0.00000 0.00059 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 -0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14126 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D121 3.13909 0.00000 -0.00001 0.00002 0.00001 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00067 D123 -0.00323 0.00000 -0.00001 0.00001 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 -0.00001 -0.00001 3.14019 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001606 0.000006 NO RMS Displacement 0.000308 0.000004 NO Predicted change in Energy=-3.510844D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978022 7.974052 6.702195 2 9 0 -2.003628 10.818806 2.785185 3 9 0 2.377446 9.356758 -0.093049 4 8 0 1.104310 8.430119 4.457644 5 7 0 1.122420 11.236990 5.083745 6 7 0 2.148449 10.961214 5.935457 7 7 0 2.686604 12.699793 4.577369 8 7 0 -0.488717 7.369716 6.502922 9 7 0 3.757909 4.173679 12.013839 10 6 0 3.055003 11.863349 5.589469 11 6 0 1.466661 12.272556 4.286532 12 6 0 -0.098544 10.448688 5.105103 13 6 0 -0.044213 9.199761 4.166793 14 6 0 -1.346066 8.335165 4.375354 15 6 0 -1.366478 7.102210 3.447865 16 6 0 -1.469265 7.886282 5.812687 17 6 0 -2.190495 7.266944 8.067062 18 6 0 -0.869114 7.017876 7.788718 19 6 0 2.976163 4.658031 11.300182 20 6 0 0.119886 6.419320 8.702947 21 6 0 -0.122866 6.335453 10.085895 22 6 0 0.806458 5.757543 10.939364 23 6 0 2.013038 5.253069 10.422857 24 6 0 2.270715 5.338573 9.044353 25 6 0 1.331893 5.915860 8.198956 26 6 0 0.073124 9.649855 2.707146 27 6 0 1.187320 9.292200 1.939531 28 6 0 1.288522 9.719204 0.621441 29 6 0 0.316243 10.501641 0.011937 30 6 0 -0.799840 10.866338 0.764202 31 6 0 -0.898201 10.438886 2.081068 32 1 0 4.012281 11.924291 6.088986 33 1 0 0.807884 12.677445 3.531771 34 1 0 0.943141 7.997887 5.319690 35 1 0 -2.206664 8.965949 4.140110 36 1 0 -2.741155 7.060088 8.972531 37 1 0 -1.038140 6.739650 10.504436 38 1 0 0.609476 5.701097 12.004142 39 1 0 3.200869 4.950746 8.643885 40 1 0 1.529598 5.973783 7.135394 41 1 0 1.967545 8.684005 2.377051 42 1 0 0.431878 10.814546 -1.019220 43 1 0 -1.592282 11.475138 0.344042 44 1 0 -0.933287 11.093471 4.827848 45 1 0 -0.236632 10.124300 6.136728 46 1 0 -0.483611 6.482939 3.620220 47 1 0 -2.258415 6.499637 3.638263 48 1 0 -1.378559 7.408106 2.399313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938121 0.000000 3 F 8.761750 5.442024 0.000000 4 O 4.680966 4.261716 4.815428 0.000000 5 N 5.484502 3.902618 5.648855 2.875910 0.000000 6 N 5.982619 5.213850 6.242563 3.111366 1.361690 7 N 7.676946 5.361745 5.751892 4.555009 2.200655 8 N 2.569352 5.292707 7.461237 2.800956 4.423305 9 N 9.382386 12.748375 13.241855 9.069451 10.240233 10 C 7.263758 5.877484 6.247647 4.107712 2.093552 11 C 6.638355 4.050967 5.339676 3.863276 1.351461 12 C 4.118970 3.024624 5.860344 2.437352 1.453489 13 C 4.066677 2.893001 4.902584 1.412816 2.520344 14 C 2.864938 3.021506 5.905491 2.453596 3.875026 15 C 3.734681 3.828602 5.624770 2.981240 5.095795 16 C 1.753646 4.248648 7.199806 2.958917 4.298306 17 C 1.727154 6.367799 9.582318 5.023606 5.969660 18 C 2.557792 6.385102 8.839274 4.121272 5.392959 19 C 8.221302 11.630075 12.338647 8.034476 9.239218 20 C 4.002154 7.673637 9.544353 4.799480 6.108490 21 C 4.720843 8.771436 10.908289 6.129503 7.113179 22 C 6.098262 10.000180 11.710529 7.017412 8.025736 23 C 6.793950 10.268644 11.294128 6.819325 8.068867 24 C 6.323029 9.353082 9.982450 5.652968 7.196966 25 C 5.005179 8.029539 9.038269 4.513392 6.169509 26 C 5.298889 2.384415 3.638255 2.369672 3.044378 27 C 6.463014 3.637005 2.356257 2.662887 3.697635 28 C 7.630500 4.090130 1.351894 4.051188 4.716293 29 C 7.874036 3.629504 2.360156 4.967552 5.187861 30 C 6.954822 2.352814 3.620616 4.816894 4.742459 31 C 5.635235 1.364584 4.077701 3.700448 3.706205 32 H 8.052624 6.951859 6.890752 4.829783 3.135951 33 H 6.819573 3.452032 5.160408 4.357166 2.140670 34 H 4.157813 4.802577 5.762075 0.977713 3.252629 35 H 2.853617 2.304371 6.251915 3.369050 4.138946 36 H 2.458833 7.277029 10.661121 6.086771 6.891761 37 H 4.443414 8.783992 11.437752 6.634115 7.367359 38 H 6.793167 10.863168 12.760549 8.040028 8.876999 39 H 7.147674 9.790060 9.819623 5.833198 7.517407 40 H 4.950493 7.408256 8.025818 3.658524 5.663603 41 H 6.608293 4.527048 2.592684 2.266826 3.815516 42 H 8.905957 4.517211 2.601571 6.011131 6.156418 43 H 7.389451 2.561085 4.520765 5.784935 5.467276 44 H 4.174313 2.322400 6.179996 3.373766 2.076538 45 H 3.529666 3.851941 6.799459 2.736366 2.047895 46 H 4.236045 4.669848 5.498440 2.648449 5.227068 47 H 3.475545 4.409975 6.601291 3.963088 5.996831 48 H 4.625297 3.488909 4.910874 3.383176 5.302964 6 7 8 9 10 6 N 0.000000 7 N 2.270830 0.000000 8 N 4.491717 6.496164 0.000000 9 N 9.252445 11.364128 7.656285 0.000000 10 C 1.324913 1.363709 5.795264 10.044782 0.000000 11 C 2.214363 1.324907 5.724834 11.425975 2.094737 12 C 2.449724 3.619811 3.403851 10.098446 3.490091 13 C 3.322447 4.458268 3.000691 10.064480 4.327106 14 C 4.641302 5.945857 2.488711 10.085384 5.769884 15 C 5.782278 7.002585 3.189890 10.402478 6.841375 16 C 4.749541 6.478206 1.305656 8.919700 6.027926 17 C 6.084226 8.091965 2.313686 7.780029 7.401396 18 C 5.300017 7.432367 1.386277 6.881167 6.611657 19 C 8.318384 10.485705 6.509404 1.164058 9.194296 20 C 5.692353 7.940579 2.472602 5.407413 6.924314 21 C 6.616849 8.873659 3.747165 4.842587 7.802202 22 C 7.342903 9.602331 4.894752 3.517696 8.423669 23 C 7.262094 9.490897 5.109292 2.596321 8.254886 24 C 6.426062 8.620584 4.266014 3.519457 7.424557 25 C 5.589793 7.808514 2.881814 4.845006 6.719461 26 C 4.055690 4.430590 4.463475 11.409675 4.700951 27 C 4.435854 4.562646 5.227770 11.588739 4.839535 28 C 5.524565 5.146640 6.578031 12.908813 5.692022 29 C 6.217417 5.594073 7.251883 13.997637 6.361125 30 C 5.953426 5.482435 6.727263 13.860703 6.255961 31 C 4.940771 4.918745 5.398173 12.632978 5.474102 32 H 2.103558 2.154950 6.416734 9.759128 1.081486 33 H 3.243496 2.150200 6.219397 12.367787 3.153794 34 H 3.257797 5.069381 1.960830 8.207260 4.412997 35 H 5.115795 6.170645 3.328991 10.978961 6.179054 36 H 6.953476 8.976875 3.356830 7.734258 8.252992 37 H 6.989387 9.193865 4.087905 5.644873 8.195305 38 H 8.177176 10.414085 5.852669 3.499390 9.225074 39 H 6.675994 8.766342 4.903895 3.502958 7.558758 40 H 5.166942 7.288440 2.534215 5.657294 6.277239 41 H 4.228553 4.635192 4.978292 10.789631 4.648702 42 H 7.164890 6.321373 8.324480 15.000807 7.187178 43 H 6.746933 6.142451 7.483592 14.768887 7.018723 44 H 3.277405 3.968201 4.107294 11.024033 4.132703 45 H 2.535655 4.196436 2.790229 9.268586 3.762798 46 H 5.687092 7.043839 3.016020 9.683802 6.734133 47 H 6.678564 7.986055 3.477807 10.571496 7.798014 48 H 6.129329 7.019361 4.199154 11.370309 7.048600 11 12 13 14 15 11 C 0.000000 12 C 2.538980 0.000000 13 C 3.426243 1.563073 0.000000 14 C 4.839666 2.560434 1.576657 0.000000 15 C 5.955041 3.943731 2.581659 1.542994 0.000000 16 C 5.494380 2.990899 2.542630 1.510827 2.493535 17 C 7.261084 4.824205 4.853288 3.934826 4.695009 18 C 6.732964 4.423351 4.308065 3.689686 4.370066 19 C 10.461877 9.020229 8.979712 8.953001 9.300076 20 C 7.455125 5.406293 5.323014 4.954547 5.503772 21 C 8.450349 6.459689 6.576186 6.172953 6.796906 22 C 9.334957 7.540853 7.644620 7.373175 7.915322 23 C 9.339497 7.728631 7.677694 7.573320 7.968121 24 C 8.447691 6.873453 6.637639 6.622704 6.903641 25 C 7.465440 5.671385 5.379220 5.257797 5.591198 26 C 3.363772 2.533338 1.531967 2.554492 3.018546 27 C 3.803810 3.607182 2.546746 3.642416 3.686870 28 C 4.470372 4.749666 3.823026 4.790458 4.678286 29 C 4.767784 5.110303 4.368942 5.147456 5.117938 30 C 4.418290 4.416975 3.863428 4.443604 4.657444 31 C 3.717390 3.127993 2.571960 3.144833 3.636045 32 H 3.138520 4.477087 5.251002 6.673098 7.691491 33 H 1.080549 2.874777 3.636428 4.920013 5.984826 34 H 4.428801 2.671625 1.936115 2.499199 3.104884 35 H 4.944532 2.752071 2.175219 1.092638 2.158388 36 H 8.175213 5.781262 5.911583 4.970525 5.693280 37 H 8.691916 6.617598 6.870645 6.340831 7.073503 38 H 10.172528 8.404620 8.607671 8.304267 8.892546 39 H 8.694993 7.323692 6.973452 7.095722 7.244865 40 H 6.913357 5.176650 4.657940 4.632860 4.822704 41 H 4.095693 3.850338 2.741596 3.885219 3.842451 42 H 5.598890 6.158127 5.452423 6.197567 6.080327 43 H 5.053339 5.094365 4.710338 5.115812 5.367234 44 H 2.728188 1.090600 2.193988 2.825489 4.245253 45 H 3.307481 1.090204 2.184591 2.744865 4.199948 46 H 6.145502 4.252096 2.805875 2.178256 1.092089 47 H 6.900944 4.734096 3.531672 2.178268 1.093113 48 H 5.943042 4.266718 2.848595 2.182942 1.092328 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240314 1.373156 0.000000 19 C 7.765052 6.629770 5.717115 0.000000 20 C 3.609845 2.541787 1.473841 4.243358 0.000000 21 C 4.741115 3.036191 2.509903 3.727226 1.406594 22 C 5.999438 4.417028 3.784515 2.459011 2.431232 23 C 6.349323 5.222562 4.284861 1.432264 2.811095 24 C 5.560749 4.957430 3.775607 2.459585 2.431180 25 C 4.174126 3.774923 2.495429 3.728721 1.405859 26 C 3.890185 6.287363 5.799784 10.353077 6.810887 27 C 4.902590 7.284087 6.604124 10.597041 7.425406 28 C 6.157437 8.576386 7.957539 11.937299 8.807139 29 C 6.608846 9.035045 8.603489 12.986433 9.604039 30 C 5.900514 8.259619 8.009949 12.798756 9.145794 31 C 4.557070 6.896620 6.654429 11.550803 7.812983 32 H 6.813898 8.004879 7.126711 9.001591 7.231061 33 H 5.774360 7.670245 7.277681 11.373682 8.147303 34 H 2.464793 4.231076 3.215709 7.145215 3.823095 35 H 2.122958 4.278764 4.346995 9.832929 5.719933 36 H 3.504984 1.079764 2.215340 6.623863 2.944285 37 H 4.849035 2.747136 2.735161 4.591403 2.165409 38 H 6.886967 5.078614 4.657246 2.680439 3.413712 39 H 6.200258 5.896126 4.644254 2.681807 3.413598 40 H 3.794784 4.047143 2.696439 4.601001 2.154766 41 H 4.924594 7.188434 6.333148 9.841141 6.968473 42 H 7.672289 10.100635 9.679207 14.005132 10.674075 43 H 6.542255 8.815429 8.707086 13.688705 9.917869 44 H 3.397535 5.168693 5.037990 9.929239 6.162244 45 H 2.575483 3.963364 3.574769 8.177005 4.521003 46 H 2.783487 4.827269 4.220325 8.618709 5.118826 47 H 2.696973 4.495290 4.407381 9.460303 5.595873 48 H 3.447898 5.727350 5.427476 10.283578 6.554299 21 22 23 24 25 21 C 0.000000 22 C 1.387815 0.000000 23 C 2.418095 1.406097 0.000000 24 C 2.794246 2.431183 1.404985 0.000000 25 C 2.419281 2.794813 2.418467 1.389008 0.000000 26 C 8.091330 9.135495 9.089949 7.973503 6.759230 27 C 8.764827 9.676562 9.432031 8.202646 7.113436 28 C 10.149763 11.062851 10.795324 9.544636 8.478563 29 C 10.910297 11.922896 11.781930 10.585923 9.438655 30 C 10.386587 11.498430 11.520012 10.418512 9.182978 31 C 9.028653 10.163181 10.244679 9.194703 7.928407 32 H 8.019341 8.475391 8.202719 7.425559 6.909247 33 H 9.167536 10.136936 10.201020 9.294486 8.232632 34 H 5.159144 6.051327 5.892454 4.765240 3.574372 35 H 6.827451 8.099544 8.429962 7.566794 6.188591 36 H 2.936003 4.260354 5.288772 5.299775 4.300860 37 H 1.084564 2.134535 3.395035 3.878580 3.407481 38 H 2.149047 1.084316 2.161291 3.413428 3.879104 39 H 3.878662 3.413700 2.160343 1.084422 2.149995 40 H 3.401015 3.878128 3.400081 2.144031 1.083331 41 H 8.325371 9.122802 8.746907 7.465705 6.477751 42 H 11.987226 12.989276 12.819953 11.603581 10.477686 43 H 11.112122 12.276225 12.381235 11.325881 10.057636 44 H 7.137407 8.297557 8.607859 7.820702 6.580506 45 H 5.473959 6.574338 6.867372 6.135491 4.942066 46 H 6.477411 7.467285 7.349946 6.190081 4.958070 47 H 6.794078 7.953001 8.113566 7.147510 5.833612 48 H 7.861991 8.968340 8.973537 7.858544 6.573371 26 27 28 29 30 26 C 0.000000 27 C 1.399494 0.000000 28 C 2.414988 1.389221 0.000000 29 C 2.837041 2.436625 1.388895 0.000000 30 C 2.452943 2.794300 2.386955 1.394471 0.000000 31 C 1.399292 2.384181 2.725841 2.400024 1.387993 32 H 5.668055 5.668006 6.494252 7.253630 7.254591 33 H 3.222760 3.760198 4.177586 4.167142 3.677544 34 H 3.211123 3.627719 5.015552 5.902036 5.658486 35 H 2.778228 4.058093 5.016449 5.075946 4.121576 36 H 7.340443 8.359325 9.646237 10.073937 9.253804 37 H 8.396543 9.210092 10.581337 11.228512 10.581044 38 H 10.115063 10.701697 12.090168 12.920688 12.449985 39 H 8.192025 8.237170 9.526535 10.660395 10.634345 40 H 5.936683 6.174629 7.517837 8.527448 8.363938 41 H 2.151897 1.081700 2.148225 3.409452 3.875858 42 H 3.920588 3.412101 2.150670 1.083773 2.168042 43 H 3.418991 3.877756 3.385157 2.168054 1.084037 44 H 2.755770 4.010477 4.951657 5.010448 4.072176 45 H 3.476072 4.509600 5.736600 6.161260 5.452692 46 H 3.342606 3.675414 4.754634 5.459802 5.241280 47 H 4.028266 4.749440 5.661059 5.982904 5.427314 48 H 2.688417 3.216355 3.951623 4.259329 3.868833 31 32 33 34 35 31 C 0.000000 32 H 6.510197 0.000000 33 H 3.166452 4.168303 0.000000 34 H 4.453952 5.042626 5.011309 0.000000 35 H 2.849785 7.157177 4.820040 3.499975 0.000000 36 H 7.893352 8.808189 8.587912 5.272262 5.222094 37 H 9.200928 8.478411 9.342552 5.691241 6.842989 38 H 11.098970 9.235599 10.976787 7.075908 8.968439 39 H 9.486444 7.471025 9.568802 5.043082 8.102299 40 H 7.167815 6.532015 7.645002 2.781674 5.646631 41 H 3.373383 5.334685 4.315757 3.190500 4.540032 42 H 3.394409 8.036007 4.931865 6.955339 6.082590 43 H 2.138416 8.038485 4.167489 6.578504 4.591691 44 H 2.823919 5.171012 2.687092 3.653153 2.573096 45 H 4.121288 4.614705 3.794122 2.565355 3.034680 46 H 4.265019 7.477711 6.328325 2.686799 3.066682 47 H 4.448901 8.646071 6.897742 3.914322 2.517384 48 H 3.085069 7.941710 5.816265 3.777133 2.478510 36 37 38 39 40 36 H 0.000000 37 H 2.312936 0.000000 38 H 4.718501 2.458119 0.000000 39 H 6.313872 4.962965 4.309254 0.000000 40 H 4.774354 4.304681 4.962428 2.472912 0.000000 41 H 8.264945 8.880825 10.169709 7.398076 5.493535 42 H 11.135491 12.310986 13.992385 11.637313 9.546502 43 H 9.760296 11.223437 13.196409 11.594368 9.280814 44 H 6.059287 7.154747 9.108073 8.329853 6.132028 45 H 4.868655 5.583471 7.396429 6.698351 4.619923 46 H 5.837537 6.911284 8.490952 6.415623 4.082732 47 H 5.385310 6.977895 8.879775 7.566974 5.182229 48 H 6.721977 8.139763 9.955847 8.124312 5.739784 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528258 0.000000 44 H 4.497417 6.010797 4.548018 0.000000 45 H 4.589991 7.220175 6.100636 1.771380 0.000000 46 H 3.521125 6.412904 6.073264 4.787231 4.433207 47 H 4.921469 6.895524 6.004268 4.926905 4.844390 48 H 3.581176 5.154404 4.561860 4.435986 4.759199 46 47 48 46 H 0.000000 47 H 1.774975 0.000000 48 H 1.774113 1.770440 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): 0.2272029 0.0712792 0.0647892 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 3103.2287766025 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000137 -0.000093 0.000110 Rot= 1.000000 0.000004 -0.000001 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 3689. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3683 3681. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 3689. Iteration 1 A^-1*A deviation from orthogonality is 3.04D-15 for 3064 2494. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000454 -0.000000184 0.000000226 2 9 -0.000000486 0.000001577 0.000001971 3 9 -0.000001050 0.000000180 0.000000179 4 8 0.000000095 0.000000089 0.000000683 5 7 0.000002772 -0.000005160 0.000002101 6 7 -0.000003612 0.000003175 0.000003162 7 7 -0.000000336 0.000000978 0.000007106 8 7 0.000001180 -0.000000865 -0.000002272 9 7 0.000000508 -0.000002849 -0.000000403 10 6 0.000008039 -0.000001505 -0.000007548 11 6 -0.000001847 -0.000001408 -0.000003870 12 6 0.000001435 0.000003889 -0.000000792 13 6 -0.000001776 -0.000002744 0.000002859 14 6 0.000003507 0.000004310 -0.000000685 15 6 -0.000002086 -0.000001172 -0.000001278 16 6 -0.000002006 0.000002436 0.000001071 17 6 0.000001812 0.000000804 0.000002122 18 6 -0.000002368 -0.000000569 0.000002396 19 6 -0.000002556 -0.000000794 -0.000002707 20 6 -0.000000661 0.000000182 -0.000001929 21 6 -0.000000192 -0.000001337 0.000001924 22 6 -0.000002475 -0.000000025 0.000000242 23 6 0.000002006 -0.000002433 -0.000000735 24 6 -0.000000470 -0.000001419 -0.000000817 25 6 0.000000452 -0.000000305 -0.000001690 26 6 0.000001398 -0.000000349 -0.000001759 27 6 -0.000001351 -0.000000095 0.000000979 28 6 0.000000104 0.000001051 -0.000002332 29 6 0.000000323 0.000000376 0.000000293 30 6 -0.000001281 0.000001598 0.000001456 31 6 0.000000738 0.000000944 -0.000002313 32 1 0.000000813 -0.000002176 0.000000474 33 1 0.000002545 0.000000220 0.000001044 34 1 -0.000003090 0.000000879 -0.000002014 35 1 0.000000981 0.000000698 0.000000322 36 1 0.000000177 0.000001006 -0.000000316 37 1 0.000001058 -0.000000842 -0.000000311 38 1 0.000000183 -0.000001004 -0.000000933 39 1 -0.000001017 -0.000001321 -0.000001144 40 1 -0.000000432 -0.000001172 0.000000393 41 1 -0.000000718 0.000000163 -0.000000065 42 1 -0.000000040 0.000000777 0.000000759 43 1 0.000000653 0.000001221 0.000001307 44 1 0.000001500 -0.000000167 0.000001996 45 1 -0.000000366 -0.000000612 -0.000000089 46 1 -0.000001036 0.000000809 -0.000000193 47 1 0.000000123 0.000002563 0.000000193 48 1 -0.000000695 0.000000579 0.000000938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008039 RMS 0.000001929 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 0.000005468 RMS 0.000000935 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= -3.12D-09 DEPred=-3.51D-09 R= 8.88D-01 Trust test= 8.88D-01 RLast= 1.35D-03 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00186 0.00229 0.00282 0.00372 0.00762 Eigenvalues --- 0.00903 0.01059 0.01242 0.01531 0.01562 Eigenvalues --- 0.01738 0.01816 0.01921 0.02011 0.02021 Eigenvalues --- 0.02084 0.02092 0.02117 0.02126 0.02129 Eigenvalues --- 0.02130 0.02160 0.02162 0.02167 0.02188 Eigenvalues --- 0.02194 0.02201 0.02215 0.02224 0.02229 Eigenvalues --- 0.02288 0.02427 0.02443 0.02909 0.03317 Eigenvalues --- 0.04302 0.04476 0.04728 0.05104 0.05434 Eigenvalues --- 0.05511 0.05560 0.05919 0.06515 0.06693 Eigenvalues --- 0.07301 0.08237 0.08366 0.09710 0.12712 Eigenvalues --- 0.15462 0.15835 0.15953 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16014 0.16108 0.16126 0.17064 0.18173 Eigenvalues --- 0.18793 0.19112 0.20401 0.21955 0.22045 Eigenvalues --- 0.22291 0.22839 0.23007 0.23165 0.23654 Eigenvalues --- 0.23818 0.24063 0.24700 0.24743 0.24985 Eigenvalues --- 0.24996 0.25016 0.25121 0.25778 0.26413 Eigenvalues --- 0.26777 0.28212 0.28696 0.29101 0.30112 Eigenvalues --- 0.31087 0.31987 0.33358 0.34363 0.34471 Eigenvalues --- 0.34521 0.34816 0.34913 0.35189 0.35320 Eigenvalues --- 0.35357 0.35387 0.35427 0.35451 0.35483 Eigenvalues --- 0.35665 0.35820 0.35939 0.36017 0.36729 Eigenvalues --- 0.37067 0.38218 0.40677 0.41197 0.41865 Eigenvalues --- 0.42417 0.42966 0.44784 0.45129 0.45705 Eigenvalues --- 0.46057 0.46172 0.46299 0.46603 0.47100 Eigenvalues --- 0.47444 0.48127 0.48550 0.49898 0.50788 Eigenvalues --- 0.51335 0.51832 0.53139 0.54102 0.58606 Eigenvalues --- 0.62567 0.63056 1.25598 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-5.61660813D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.79541 0.42211 -0.17247 -0.06019 0.01513 Iteration 1 RMS(Cart)= 0.00008086 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66984 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74670 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50372 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57704 0.00000 0.00000 -0.00001 0.00000 2.57703 R12 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61968 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 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0.00000 0.00001 0.00000 3.12949 D107 -3.13888 0.00000 0.00001 0.00000 0.00000 -3.13888 D108 0.00086 0.00000 0.00000 0.00001 0.00000 0.00086 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 0.00084 0.00000 0.00000 0.00001 0.00001 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00059 0.00000 -0.00001 0.00001 0.00000 0.00060 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D117 -0.00007 0.00000 0.00000 -0.00001 0.00000 -0.00008 D118 -3.14091 0.00000 0.00000 -0.00001 0.00000 -3.14091 D119 -3.14126 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D121 3.13910 0.00000 -0.00001 0.00001 0.00000 3.13910 D122 -0.00067 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 -0.00001 0.00001 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000005 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000462 0.000006 NO RMS Displacement 0.000081 0.000004 NO Predicted change in Energy=-1.112990D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978036 7.974059 6.702200 2 9 0 -2.003600 10.818832 2.785190 3 9 0 2.377421 9.356686 -0.093075 4 8 0 1.104296 8.430089 4.457643 5 7 0 1.122454 11.236978 5.083740 6 7 0 2.148518 10.961177 5.935401 7 7 0 2.686584 12.699854 4.577409 8 7 0 -0.488726 7.369743 6.502931 9 7 0 3.757910 4.173686 12.013836 10 6 0 3.055068 11.863312 5.589394 11 6 0 1.466642 12.272604 4.286581 12 6 0 -0.098515 10.448686 5.105102 13 6 0 -0.044208 9.199757 4.166791 14 6 0 -1.346070 8.335188 4.375362 15 6 0 -1.366502 7.102218 3.447888 16 6 0 -1.469272 7.886312 5.812698 17 6 0 -2.190505 7.266955 8.067067 18 6 0 -0.869123 7.017889 7.788725 19 6 0 2.976164 4.658040 11.300179 20 6 0 0.119879 6.419331 8.702951 21 6 0 -0.122931 6.335330 10.085882 22 6 0 0.806395 5.757421 10.939347 23 6 0 2.013039 5.253079 10.422857 24 6 0 2.270772 5.338715 9.044372 25 6 0 1.331948 5.916001 8.198977 26 6 0 0.073130 9.649842 2.707139 27 6 0 1.187312 9.292161 1.939516 28 6 0 1.288510 9.719156 0.621423 29 6 0 0.316239 10.501604 0.011921 30 6 0 -0.799831 10.866327 0.764194 31 6 0 -0.898187 10.438886 2.081062 32 1 0 4.012366 11.924232 6.088875 33 1 0 0.807828 12.677542 3.531880 34 1 0 0.943097 7.997866 5.319689 35 1 0 -2.206659 8.965982 4.140113 36 1 0 -2.741166 7.060100 8.972535 37 1 0 -1.038256 6.739417 10.504414 38 1 0 0.609366 5.700873 12.004111 39 1 0 3.200974 4.950991 8.643916 40 1 0 1.529703 5.974021 7.135431 41 1 0 1.967532 8.683960 2.377036 42 1 0 0.431871 10.814500 -1.019238 43 1 0 -1.592266 11.475140 0.344040 44 1 0 -0.933247 11.093480 4.827849 45 1 0 -0.236615 10.124295 6.136725 46 1 0 -0.483645 6.482936 3.620255 47 1 0 -2.258448 6.499663 3.638294 48 1 0 -1.378574 7.408095 2.399331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938140 0.000000 3 F 8.761754 5.442024 0.000000 4 O 4.680965 4.261714 4.815440 0.000000 5 N 5.484531 3.902613 5.648880 2.875927 0.000000 6 N 5.982676 5.213844 6.242540 3.111362 1.361690 7 N 7.676965 5.361727 5.752024 4.555093 2.200654 8 N 2.569352 5.292699 7.461236 2.800939 4.423292 9 N 9.382392 12.748367 13.241847 9.069437 10.240213 10 C 7.263812 5.877467 6.247626 4.107723 2.093556 11 C 6.638363 4.050951 5.339802 3.863351 1.351461 12 C 4.118998 3.024624 5.860356 2.437353 1.453488 13 C 4.066692 2.892999 4.902589 1.412815 2.520350 14 C 2.864944 3.021504 5.905487 2.453583 3.875022 15 C 3.734661 3.828614 5.624768 2.981223 5.095798 16 C 1.753648 4.248646 7.199806 2.958905 4.298301 17 C 1.727155 6.367810 9.582319 5.023598 5.969676 18 C 2.557794 6.385105 8.839276 4.121262 5.392962 19 C 8.221308 11.630067 12.338639 8.034460 9.239199 20 C 4.002158 7.673635 9.544350 4.799465 6.108483 21 C 4.720844 8.771477 10.908323 6.129533 7.113267 22 C 6.098263 10.000211 11.710558 7.017434 8.025807 23 C 6.793956 10.268639 11.294121 6.819309 8.068851 24 C 6.323037 9.353037 9.982405 5.652906 7.196857 25 C 5.005189 8.029491 9.038222 4.513319 6.169391 26 C 5.298903 2.384415 3.638255 2.369676 3.044391 27 C 6.463023 3.637005 2.356258 2.662897 3.697656 28 C 7.630506 4.090130 1.351895 4.051199 4.716316 29 C 7.874044 3.629505 2.360155 4.967560 5.187881 30 C 6.954833 2.352815 3.620616 4.816899 4.742471 31 C 5.635251 1.364585 4.077700 3.700451 3.706213 32 H 8.052687 6.951841 6.890707 4.829786 3.135954 33 H 6.819564 3.452024 5.160621 4.357269 2.140673 34 H 4.157787 4.802558 5.762091 0.977714 3.252643 35 H 2.853633 2.304367 6.251906 3.369040 4.138943 36 H 2.458831 7.277040 10.661122 6.086764 6.891777 37 H 4.443414 8.784074 11.437820 6.634180 7.367526 38 H 6.793165 10.863222 12.760599 8.040072 8.877120 39 H 7.147683 9.789986 9.819542 5.833101 7.517230 40 H 4.950510 7.408172 8.025730 3.658386 5.663391 41 H 6.608301 4.527047 2.592686 2.266837 3.815534 42 H 8.905963 4.517213 2.601570 6.011139 6.156438 43 H 7.389461 2.561083 4.520767 5.784938 5.467283 44 H 4.174344 2.322400 6.180005 3.373765 2.076531 45 H 3.529684 3.851935 6.799471 2.736365 2.047904 46 H 4.236014 4.669860 5.498450 2.648429 5.227070 47 H 3.475509 4.409984 6.601286 3.963070 5.996829 48 H 4.625286 3.488936 4.910865 3.383159 5.302975 6 7 8 9 10 6 N 0.000000 7 N 2.270826 0.000000 8 N 4.491719 6.496176 0.000000 9 N 9.252435 11.364142 7.656289 0.000000 10 C 1.324915 1.363707 5.795272 10.044789 0.000000 11 C 2.214362 1.324908 5.724833 11.425972 2.094740 12 C 2.449735 3.619806 3.403833 10.098427 3.490099 13 C 3.322443 4.458308 3.000683 10.064472 4.327104 14 C 4.641302 5.945875 2.488709 10.085385 5.769883 15 C 5.782271 7.002632 3.189883 10.402469 6.841370 16 C 4.749553 6.478215 1.305655 8.919704 6.027939 17 C 6.084275 8.091978 2.313685 7.780034 7.401445 18 C 5.300046 7.432383 1.386279 6.881169 6.611690 19 C 8.318376 10.485717 6.509407 1.164058 9.194304 20 C 5.692370 7.940594 2.472604 5.407416 6.924341 21 C 6.616981 8.873771 3.747179 4.842585 7.802350 22 C 7.343013 9.602434 4.894763 3.517696 8.423801 23 C 7.262093 9.490910 5.109296 2.596320 8.254899 24 C 6.425942 8.620500 4.266009 3.519458 7.424443 25 C 5.589666 7.808422 2.881804 4.845007 6.719343 26 C 4.055676 4.430647 4.463471 11.409666 4.700936 27 C 4.435834 4.562747 5.227767 11.588730 4.839518 28 C 5.524545 5.146747 6.578028 12.908805 5.692001 29 C 6.217400 5.594151 7.251879 13.997629 6.361104 30 C 5.953414 5.482474 6.727257 13.860695 6.255939 31 C 4.940761 4.918771 5.398168 12.632971 5.474085 32 H 2.103559 2.154952 6.416747 9.759143 1.081486 33 H 3.243496 2.150198 6.219399 12.367786 3.153795 34 H 3.257814 5.069459 1.960796 8.207260 4.413029 35 H 5.115802 6.170645 3.328991 10.978965 6.179054 36 H 6.953531 8.976882 3.356830 7.734266 8.253048 37 H 6.989612 9.194054 4.087929 5.644868 8.195549 38 H 8.177348 10.414243 5.852684 3.499389 9.225275 39 H 6.675782 8.766183 4.903883 3.502961 7.558543 40 H 5.166694 7.288256 2.534196 5.657292 6.276998 41 H 4.228526 4.635308 4.978291 10.789622 4.648683 42 H 7.164872 6.321452 8.324475 15.000798 7.187154 43 H 6.746921 6.142467 7.483584 14.768878 7.018699 44 H 3.277415 3.968165 4.107276 11.024015 4.132705 45 H 2.535697 4.196434 2.790201 9.268571 3.762835 46 H 5.687075 7.043903 3.016003 9.683781 6.734125 47 H 6.678559 7.986091 3.477801 10.571491 7.798010 48 H 6.129320 7.019420 4.199147 11.370293 7.048592 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426281 1.563073 0.000000 14 C 4.839677 2.560428 1.576651 0.000000 15 C 5.955082 3.943729 2.581658 1.542997 0.000000 16 C 5.494377 2.990891 2.542628 1.510829 2.493530 17 C 7.261082 4.824217 4.853295 3.934829 4.694990 18 C 6.732966 4.423351 4.308067 3.689689 4.370053 19 C 10.461873 9.020211 8.979703 8.953001 9.300066 20 C 7.455125 5.406284 5.323010 4.954547 5.503758 21 C 8.450435 6.459757 6.576228 6.172968 6.796878 22 C 9.335032 7.540904 7.644652 7.373187 7.915296 23 C 9.339494 7.728616 7.677687 7.573321 7.968111 24 C 8.447604 6.873367 6.637588 6.622692 6.903647 25 C 7.465345 5.671289 5.379162 5.257783 5.591207 26 C 3.363837 2.533346 1.531969 2.554489 3.018549 27 C 3.803916 3.607192 2.546749 3.642412 3.686869 28 C 4.470483 4.749677 3.823029 4.790453 4.678286 29 C 4.767871 5.110315 4.368945 5.147451 5.117941 30 C 4.418340 4.416984 3.863429 4.443599 4.657451 31 C 3.717425 3.128000 2.571961 3.144830 3.636054 32 H 3.138524 4.477096 5.250996 6.673096 7.691480 33 H 1.080549 2.874767 3.636490 4.920039 5.984898 34 H 4.428859 2.671614 1.936101 2.499165 3.104847 35 H 4.944526 2.752069 2.175214 1.092637 2.158392 36 H 8.175206 5.781276 5.911589 4.970527 5.693259 37 H 8.692072 6.617731 6.870726 6.340861 7.073467 38 H 10.172651 8.404709 8.607725 8.304285 8.892512 39 H 8.694843 7.323557 6.973369 7.095700 7.244883 40 H 6.913180 5.176480 4.657831 4.632835 4.822738 41 H 4.095804 3.850344 2.741599 3.885216 3.842449 42 H 5.598976 6.158139 5.452426 6.197562 6.080329 43 H 5.053365 5.094371 4.710337 5.115806 5.367243 44 H 2.728144 1.090599 2.193986 2.825481 4.245253 45 H 3.307468 1.090204 2.184589 2.744849 4.199933 46 H 6.145556 4.252090 2.805874 2.178256 1.092089 47 H 6.900972 4.734091 3.531668 2.178268 1.093112 48 H 5.943098 4.266725 2.848597 2.182947 1.092327 16 17 18 19 20 16 C 0.000000 17 C 2.446622 0.000000 18 C 2.240317 1.373156 0.000000 19 C 7.765056 6.629775 5.717118 0.000000 20 C 3.609847 2.541789 1.473841 4.243360 0.000000 21 C 4.741126 3.036182 2.509904 3.727225 1.406596 22 C 5.999447 4.417023 3.784516 2.459012 2.431233 23 C 6.349328 5.222568 4.284864 1.432263 2.811098 24 C 5.560747 4.957442 3.775609 2.459586 2.431181 25 C 4.174121 3.774938 2.495432 3.728722 1.405860 26 C 3.890185 6.287370 5.799787 10.353069 6.810884 27 C 4.902590 7.284091 6.604126 10.597032 7.425403 28 C 6.157436 8.576389 7.957540 11.937291 8.807136 29 C 6.608844 9.035049 8.603490 12.986425 9.604036 30 C 5.900511 8.259625 8.009950 12.798748 9.145791 31 C 4.557069 6.896629 6.654433 11.550796 7.812982 32 H 6.813914 8.004941 7.126754 9.001608 7.231098 33 H 5.774357 7.670227 7.277676 11.373679 8.147297 34 H 2.464758 4.231050 3.215686 7.145213 3.823077 35 H 2.122962 4.278776 4.347003 9.832932 5.719938 36 H 3.504983 1.079763 2.215340 6.623872 2.944289 37 H 4.849056 2.747114 2.735164 4.591399 2.165411 38 H 6.886978 5.078602 4.657246 2.680440 3.413713 39 H 6.200251 5.896142 4.644256 2.681808 3.413599 40 H 3.794777 4.047168 2.696446 4.600999 2.154768 41 H 4.924595 7.188437 6.333149 9.841131 6.968469 42 H 7.672287 10.100638 9.679207 14.005123 10.674072 43 H 6.542250 8.815433 8.707087 13.688696 9.917865 44 H 3.397525 5.168707 5.037990 9.929222 6.162237 45 H 2.575462 3.963370 3.574763 8.176990 4.520992 46 H 2.783475 4.827235 4.220298 8.618686 5.118797 47 H 2.696966 4.495262 4.407364 9.460297 5.595859 48 H 3.447897 5.727337 5.427465 10.283562 6.554284 21 22 23 24 25 21 C 0.000000 22 C 1.387814 0.000000 23 C 2.418095 1.406098 0.000000 24 C 2.794244 2.431182 1.404984 0.000000 25 C 2.419281 2.794813 2.418468 1.389008 0.000000 26 C 8.091370 9.135527 9.089943 7.973454 6.759177 27 C 8.764865 9.676592 9.432024 8.202597 7.113384 28 C 10.149799 11.062881 10.795318 9.544589 8.478514 29 C 10.910335 11.922926 11.781924 10.585878 9.438608 30 C 10.386625 11.498461 11.520006 10.418467 9.182930 31 C 9.028695 10.163214 10.244674 9.194658 7.928359 32 H 8.019512 8.475546 8.202743 7.425439 6.909125 33 H 9.167601 10.136993 10.201016 9.294416 8.232553 34 H 5.159170 6.051350 5.892448 4.765194 3.574307 35 H 6.827475 8.099563 8.429968 7.566783 6.188578 36 H 2.935981 4.260341 5.288782 5.299797 4.300885 37 H 1.084563 2.134530 3.395033 3.878577 3.407481 38 H 2.149045 1.084316 2.161291 3.413427 3.879104 39 H 3.878660 3.413699 2.160342 1.084422 2.149994 40 H 3.401015 3.878127 3.400080 2.144028 1.083330 41 H 8.325407 9.122830 8.746899 7.465654 6.477697 42 H 11.987262 12.989306 12.819946 11.603535 10.477639 43 H 11.112159 12.276254 12.381228 11.325836 10.057589 44 H 7.137473 8.297607 8.607845 7.820623 6.580419 45 H 5.474032 6.574393 6.867358 6.135404 4.941965 46 H 6.477363 7.467240 7.349923 6.190081 4.958073 47 H 6.794029 7.952959 8.113560 7.147539 5.833647 48 H 7.861967 8.968316 8.973522 7.858539 6.573368 26 27 28 29 30 26 C 0.000000 27 C 1.399493 0.000000 28 C 2.414988 1.389222 0.000000 29 C 2.837041 2.436626 1.388895 0.000000 30 C 2.452943 2.794301 2.386955 1.394472 0.000000 31 C 1.399292 2.384181 2.725840 2.400023 1.387992 32 H 5.668031 5.667972 6.494212 7.253592 7.254559 33 H 3.222879 3.760376 4.177783 4.167311 3.677656 34 H 3.211119 3.627728 5.015561 5.902039 5.658480 35 H 2.778222 4.058085 5.016439 5.075936 4.121566 36 H 7.340450 8.359329 9.646240 10.073941 9.253810 37 H 8.396622 9.210165 10.581409 11.228586 10.581121 38 H 10.115117 10.701749 12.090220 12.920742 12.450039 39 H 8.191943 8.237085 9.526454 10.660317 10.634268 40 H 5.936584 6.174529 7.517746 8.527361 8.363853 41 H 2.151895 1.081700 2.148227 3.409453 3.875859 42 H 3.920588 3.412101 2.150669 1.083773 2.168043 43 H 3.418990 3.877756 3.385157 2.168056 1.084037 44 H 2.755775 4.010484 4.951665 5.010459 4.072184 45 H 3.476076 4.509609 5.736610 6.161269 5.452697 46 H 3.342614 3.675422 4.754645 5.459816 5.241295 47 H 4.028266 4.749437 5.661056 5.982903 5.427317 48 H 2.688423 3.216350 3.951619 4.259333 3.868848 31 32 33 34 35 31 C 0.000000 32 H 6.510173 0.000000 33 H 3.166534 4.168305 0.000000 34 H 4.453943 5.042659 5.011379 0.000000 35 H 2.849778 7.157177 4.820037 3.499944 0.000000 36 H 7.893362 8.808261 8.587883 5.272237 5.222105 37 H 9.201008 8.478684 9.342676 5.691295 6.843032 38 H 11.099025 9.235833 10.976884 7.075948 8.968466 39 H 9.486367 7.470789 9.568681 5.043010 8.102277 40 H 7.167726 6.531761 7.644859 2.781541 5.646605 41 H 3.373382 5.334647 4.315932 3.190517 4.540027 42 H 3.394408 8.035964 4.932033 6.955342 6.082579 43 H 2.138414 8.038452 4.167559 6.578494 4.591680 44 H 2.823926 5.171018 2.687030 3.653136 2.573093 45 H 4.121291 4.614748 3.794093 2.565340 3.034670 46 H 4.265032 7.477694 6.328417 2.686761 3.066683 47 H 4.448905 8.646063 6.897794 3.914281 2.517386 48 H 3.085087 7.941692 5.816365 3.777100 2.478520 36 37 38 39 40 36 H 0.000000 37 H 2.312875 0.000000 38 H 4.718475 2.458113 0.000000 39 H 6.313902 4.962963 4.309254 0.000000 40 H 4.774394 4.304683 4.962427 2.472907 0.000000 41 H 8.264948 8.880895 10.169758 7.397988 5.493431 42 H 11.135493 12.311058 13.992437 11.637234 9.546418 43 H 9.760301 11.223512 13.196461 11.594293 9.280732 44 H 6.059303 7.154879 9.108161 8.329726 6.131877 45 H 4.868664 5.583614 7.396524 6.698217 4.619747 46 H 5.837501 6.911225 8.490897 6.415640 4.082771 47 H 5.385279 6.977819 8.879713 7.567029 5.182312 48 H 6.721962 8.139738 9.955818 8.124313 5.739798 41 42 43 44 45 41 H 0.000000 42 H 4.293266 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497420 6.010807 4.548023 0.000000 45 H 4.589998 7.220184 6.100637 1.771376 0.000000 46 H 3.521132 6.412918 6.073280 4.787227 4.433186 47 H 4.921466 6.895523 6.004272 4.926901 4.844370 48 H 3.581167 5.154408 4.561879 4.435998 4.759194 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774112 1.770440 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): 0.2272016 0.0712793 0.0647892 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 3103.2271619292 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000067 -0.000020 0.000030 Rot= 1.000000 0.000001 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 3678. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3688 3536. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 3678. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2969 934. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 5 cycles NFock= 5 Conv=0.43D-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 0.000000566 0.000000758 0.000000644 2 9 -0.000000030 0.000001459 0.000001531 3 9 -0.000001323 0.000000300 0.000000406 4 8 0.000000468 0.000000438 0.000001073 5 7 0.000002202 -0.000001500 0.000003145 6 7 0.000000616 -0.000005324 -0.000003157 7 7 0.000004140 -0.000004979 -0.000002543 8 7 0.000001181 -0.000000673 -0.000000835 9 7 0.000000634 -0.000002848 -0.000000378 10 6 -0.000000941 0.000006537 0.000002721 11 6 -0.000000640 0.000001630 -0.000000010 12 6 0.000001049 0.000003100 -0.000000046 13 6 -0.000000801 -0.000001651 0.000001044 14 6 0.000001382 0.000002653 -0.000000716 15 6 -0.000001038 -0.000000506 -0.000000732 16 6 -0.000003043 0.000001117 0.000000463 17 6 0.000001164 0.000000287 0.000001265 18 6 -0.000001576 -0.000000024 0.000001349 19 6 -0.000002615 -0.000000834 -0.000002634 20 6 -0.000000400 -0.000000090 -0.000001369 21 6 -0.000000173 -0.000000963 0.000000996 22 6 -0.000001344 -0.000000488 0.000000318 23 6 0.000001284 -0.000002076 -0.000000856 24 6 -0.000000093 -0.000001590 -0.000000597 25 6 -0.000000306 -0.000000289 -0.000001076 26 6 0.000000655 0.000000363 -0.000000522 27 6 -0.000001292 0.000000389 0.000000956 28 6 0.000000760 0.000000435 -0.000002142 29 6 -0.000000266 0.000000708 0.000000905 30 6 -0.000000745 0.000001463 0.000000809 31 6 0.000000543 0.000000843 -0.000001004 32 1 0.000000850 -0.000002185 0.000000061 33 1 0.000001790 0.000000078 0.000001039 34 1 -0.000000891 0.000000076 -0.000001690 35 1 0.000000480 0.000000596 0.000000438 36 1 -0.000000048 0.000000903 -0.000000110 37 1 0.000000695 -0.000000671 -0.000000225 38 1 0.000000127 -0.000001047 -0.000000939 39 1 -0.000001101 -0.000001343 -0.000001107 40 1 -0.000000566 -0.000000985 -0.000000114 41 1 -0.000000504 -0.000000251 -0.000000149 42 1 -0.000000104 0.000000848 0.000000473 43 1 0.000000580 0.000001287 0.000001016 44 1 0.000000906 0.000000160 0.000001746 45 1 0.000000587 -0.000000270 -0.000000116 46 1 -0.000001420 0.000000940 -0.000000281 47 1 -0.000000534 0.000002163 0.000000235 48 1 -0.000000863 0.000001057 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006537 RMS 0.000001475 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 0.000003432 RMS 0.000000588 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= -6.26D-10 DEPred=-1.11D-09 R= 5.63D-01 Trust test= 5.63D-01 RLast= 3.54D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00178 0.00230 0.00280 0.00373 0.00758 Eigenvalues --- 0.00903 0.01026 0.01227 0.01518 0.01563 Eigenvalues --- 0.01738 0.01814 0.01901 0.02013 0.02020 Eigenvalues --- 0.02084 0.02092 0.02116 0.02128 0.02129 Eigenvalues --- 0.02133 0.02159 0.02161 0.02167 0.02188 Eigenvalues --- 0.02194 0.02214 0.02216 0.02225 0.02230 Eigenvalues --- 0.02290 0.02429 0.02445 0.03010 0.04285 Eigenvalues --- 0.04455 0.04762 0.05100 0.05400 0.05517 Eigenvalues --- 0.05553 0.05906 0.06380 0.06517 0.06740 Eigenvalues --- 0.07350 0.08238 0.08496 0.09693 0.12594 Eigenvalues --- 0.15125 0.15803 0.15949 0.15990 0.15999 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16007 Eigenvalues --- 0.16020 0.16074 0.16172 0.16980 0.18177 Eigenvalues --- 0.18838 0.19117 0.20117 0.22002 0.22229 Eigenvalues --- 0.22247 0.22822 0.22910 0.23134 0.23654 Eigenvalues --- 0.23708 0.24054 0.24692 0.24751 0.24970 Eigenvalues --- 0.25002 0.25030 0.25099 0.25772 0.26366 Eigenvalues --- 0.26805 0.28177 0.28710 0.29110 0.29902 Eigenvalues --- 0.31175 0.31961 0.33114 0.34331 0.34474 Eigenvalues --- 0.34528 0.34811 0.34902 0.35178 0.35323 Eigenvalues --- 0.35362 0.35386 0.35420 0.35459 0.35480 Eigenvalues --- 0.35664 0.35815 0.35944 0.35991 0.36805 Eigenvalues --- 0.36965 0.38367 0.40702 0.41195 0.41866 Eigenvalues --- 0.42424 0.42893 0.44786 0.45085 0.45724 Eigenvalues --- 0.45932 0.46114 0.46271 0.46630 0.47032 Eigenvalues --- 0.47446 0.48088 0.48546 0.49805 0.50926 Eigenvalues --- 0.51493 0.51798 0.53084 0.54114 0.58652 Eigenvalues --- 0.62439 0.63357 1.25815 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.35018551D-10. DidBck=T Rises=F RFO-DIIS coefs: 0.71540 0.30266 -0.04069 0.01486 0.00777 Iteration 1 RMS(Cart)= 0.00003442 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50371 0.00000 0.00000 0.00000 0.00000 2.50371 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97944 0.00000 0.00000 -0.00001 -0.00001 2.97943 R22 2.89500 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85505 0.00000 0.00000 0.00001 0.00000 2.85506 R25 2.06479 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70659 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00086 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00110 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000184 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-4.278311D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978026 7.974085 6.702213 2 9 0 -2.003589 10.818841 2.785204 3 9 0 2.377390 9.356653 -0.093104 4 8 0 1.104308 8.430107 4.457652 5 7 0 1.122465 11.236994 5.083729 6 7 0 2.148515 10.961219 5.935412 7 7 0 2.686600 12.699856 4.577377 8 7 0 -0.488722 7.369750 6.502940 9 7 0 3.757893 4.173642 12.013833 10 6 0 3.055056 11.863368 5.589415 11 6 0 1.466662 12.272597 4.286545 12 6 0 -0.098505 10.448706 5.105093 13 6 0 -0.044197 9.199769 4.166792 14 6 0 -1.346054 8.335202 4.375369 15 6 0 -1.366485 7.102223 3.447906 16 6 0 -1.469264 7.886332 5.812710 17 6 0 -2.190499 7.266971 8.067079 18 6 0 -0.869121 7.017896 7.788735 19 6 0 2.976150 4.658004 11.300178 20 6 0 0.119878 6.419326 8.702957 21 6 0 -0.122952 6.335278 10.085883 22 6 0 0.806369 5.757360 10.939345 23 6 0 2.013030 5.253054 10.422859 24 6 0 2.270784 5.338735 9.044381 25 6 0 1.331964 5.916031 8.198988 26 6 0 0.073133 9.649840 2.707133 27 6 0 1.187303 9.292148 1.939502 28 6 0 1.288488 9.719133 0.621402 29 6 0 0.316215 10.501581 0.011907 30 6 0 -0.799846 10.866315 0.764191 31 6 0 -0.898189 10.438883 2.081062 32 1 0 4.012342 11.924306 6.088916 33 1 0 0.807865 12.677509 3.531815 34 1 0 0.943088 7.997875 5.319689 35 1 0 -2.206640 8.965994 4.140110 36 1 0 -2.741162 7.060121 8.972546 37 1 0 -1.038292 6.739333 10.504413 38 1 0 0.609323 5.700776 12.004104 39 1 0 3.200999 4.951040 8.643928 40 1 0 1.529736 5.974084 7.135447 41 1 0 1.967525 8.683948 2.377018 42 1 0 0.431838 10.814471 -1.019255 43 1 0 -1.592282 11.475130 0.344042 44 1 0 -0.933236 11.093500 4.827837 45 1 0 -0.236611 10.124320 6.136716 46 1 0 -0.483633 6.482937 3.620288 47 1 0 -2.258436 6.499679 3.638311 48 1 0 -1.378543 7.408088 2.399346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938130 0.000000 3 F 8.761753 5.442024 0.000000 4 O 4.680968 4.261708 4.815455 0.000000 5 N 5.484532 3.902600 5.648904 2.875920 0.000000 6 N 5.982673 5.213833 6.242598 3.111378 1.361688 7 N 7.676967 5.361714 5.752044 4.555078 2.200654 8 N 2.569351 5.292695 7.461246 2.800948 4.423308 9 N 9.382391 12.748370 13.241877 9.069448 10.240252 10 C 7.263809 5.877459 6.247709 4.107747 2.093555 11 C 6.638367 4.050935 5.339801 3.863328 1.351462 12 C 4.119003 3.024604 5.860366 2.437352 1.453486 13 C 4.066696 2.892991 4.902593 1.412814 2.520348 14 C 2.864950 3.021497 5.905477 2.453579 3.875017 15 C 3.734665 3.828620 5.624750 2.981222 5.095795 16 C 1.753647 4.248636 7.199808 2.958910 4.298303 17 C 1.727156 6.367804 9.582326 5.023605 5.969689 18 C 2.557793 6.385102 8.839288 4.121272 5.392982 19 C 8.221307 11.630069 12.338667 8.034471 9.239237 20 C 4.002157 7.673633 9.544367 4.799475 6.108511 21 C 4.720842 8.771491 10.908354 6.129556 7.113327 22 C 6.098262 10.000224 11.710592 7.017456 8.025867 23 C 6.793957 10.268641 11.294147 6.819321 8.068888 24 C 6.323039 9.353028 9.982418 5.652905 7.196864 25 C 5.005190 8.029478 9.038229 4.513314 6.169390 26 C 5.298904 2.384414 3.638254 2.369681 3.044398 27 C 6.463024 3.637004 2.356258 2.662909 3.697674 28 C 7.630504 4.090131 1.351894 4.051212 4.716336 29 C 7.874037 3.629507 2.360155 4.967569 5.187895 30 C 6.954824 2.352816 3.620617 4.816905 4.742478 31 C 5.635246 1.364586 4.077700 3.700453 3.706215 32 H 8.052678 6.951834 6.890812 4.829815 3.135951 33 H 6.819574 3.452006 5.160575 4.357232 2.140676 34 H 4.157772 4.802538 5.762103 0.977714 3.252652 35 H 2.853645 2.304354 6.251884 3.369034 4.138937 36 H 2.458831 7.277033 10.661128 6.086771 6.891791 37 H 4.443411 8.784097 11.437859 6.634212 7.367607 38 H 6.793162 10.863242 12.760640 8.040099 8.877196 39 H 7.147685 9.789968 9.819546 5.833089 7.517216 40 H 4.950516 7.408149 8.025724 3.658364 5.663359 41 H 6.608304 4.527044 2.592687 2.266851 3.815554 42 H 8.905955 4.517215 2.601568 6.011149 6.156452 43 H 7.389448 2.561085 4.520768 5.784942 5.467284 44 H 4.174351 2.322379 6.180012 3.373765 2.076531 45 H 3.529681 3.851909 6.799483 2.736362 2.047904 46 H 4.236010 4.669872 5.498452 2.648435 5.227071 47 H 3.475511 4.409978 6.601261 3.963070 5.996823 48 H 4.625296 3.488955 4.910830 3.383149 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491743 6.496190 0.000000 9 N 9.252486 11.364192 7.656290 0.000000 10 C 1.324917 1.363705 5.795299 10.044851 0.000000 11 C 2.214363 1.324909 5.724844 11.426014 2.094740 12 C 2.449735 3.619803 3.403853 10.098462 3.490099 13 C 3.322455 4.458300 3.000693 10.064486 4.327122 14 C 4.641305 5.945865 2.488709 10.085384 5.769891 15 C 5.782281 7.002621 3.189871 10.402449 6.841388 16 C 4.749559 6.478215 1.305656 8.919706 6.027948 17 C 6.084285 8.091994 2.313685 7.780033 7.401455 18 C 5.300069 7.432405 1.386280 6.881169 6.611715 19 C 8.318426 10.485766 6.509408 1.164058 9.194364 20 C 5.692404 7.940625 2.472604 5.407416 6.924378 21 C 6.617046 8.873842 3.747185 4.842584 7.802420 22 C 7.343082 9.602508 4.894767 3.517696 8.423876 23 C 7.262140 9.490954 5.109298 2.596320 8.254953 24 C 6.425960 8.620506 4.266007 3.519457 7.424467 25 C 5.589674 7.808417 2.881800 4.845007 6.719356 26 C 4.055701 4.430645 4.463479 11.409683 4.700970 27 C 4.435880 4.562757 5.227777 11.588753 4.839581 28 C 5.524593 5.146762 6.578036 12.908830 5.692070 29 C 6.217436 5.594162 7.251883 13.997650 6.361156 30 C 5.953434 5.482478 6.727259 13.860711 6.255971 31 C 4.940775 4.918770 5.398171 12.632984 5.474107 32 H 2.103557 2.154952 6.416773 9.759210 1.081486 33 H 3.243497 2.150197 6.219407 12.367823 3.153793 34 H 3.257849 5.069466 1.960792 8.207280 4.413072 35 H 5.115800 6.170635 3.328994 10.978970 6.179055 36 H 6.953538 8.976900 3.356831 7.734268 8.253055 37 H 6.989694 9.194151 4.087937 5.644866 8.195635 38 H 8.177432 10.414340 5.852690 3.499389 9.225367 39 H 6.675779 8.766162 4.903878 3.502961 7.558547 40 H 5.166670 7.288214 2.534190 5.657289 6.276981 41 H 4.228580 4.635317 4.978302 10.789646 4.648756 42 H 7.164908 6.321464 8.324479 15.000820 7.187209 43 H 6.746932 6.142468 7.483583 14.768890 7.018719 44 H 3.277410 3.968164 4.107296 11.024050 4.132696 45 H 2.535696 4.196438 2.790221 9.268610 3.762832 46 H 5.687092 7.043897 3.015983 9.683748 6.734154 47 H 6.678566 7.986077 3.477789 10.571473 7.798024 48 H 6.129327 7.019403 4.199136 11.370268 7.048608 11 12 13 14 15 11 C 0.000000 12 C 2.538966 0.000000 13 C 3.426267 1.563074 0.000000 14 C 4.839663 2.560425 1.576647 0.000000 15 C 5.955066 3.943729 2.581656 1.542998 0.000000 16 C 5.494375 2.990897 2.542632 1.510832 2.493529 17 C 7.261099 4.824235 4.853304 3.934835 4.694987 18 C 6.732986 4.423375 4.308079 3.689692 4.370044 19 C 10.461914 9.020245 8.979717 8.953000 9.300047 20 C 7.455153 5.406313 5.323023 4.954549 5.503743 21 C 8.450500 6.459811 6.576256 6.172976 6.796861 22 C 9.335098 7.540957 7.644679 7.373193 7.915277 23 C 9.339532 7.728649 7.677702 7.573322 7.968094 24 C 8.447607 6.873378 6.637589 6.622688 6.903633 25 C 7.465339 5.671294 5.379159 5.257778 5.591195 26 C 3.363825 2.533349 1.531971 2.554481 3.018542 27 C 3.803909 3.607201 2.546753 3.642402 3.686854 28 C 4.470480 4.749685 3.823033 4.790443 4.678271 29 C 4.767867 5.110316 4.368945 5.147440 5.117930 30 C 4.418333 4.416980 3.863429 4.443590 4.657446 31 C 3.717416 3.127995 2.571960 3.144822 3.636051 32 H 3.138525 4.477094 5.251016 6.673105 7.691502 33 H 1.080548 2.874764 3.636464 4.920018 5.984869 34 H 4.428856 2.671618 1.936091 2.499139 3.104817 35 H 4.944514 2.752065 2.175207 1.092637 2.158391 36 H 8.175225 5.781292 5.911598 4.970533 5.693256 37 H 8.692162 6.617802 6.870764 6.340874 7.073450 38 H 10.172737 8.404773 8.607758 8.304293 8.892491 39 H 8.694821 7.323552 6.973359 7.095691 7.244870 40 H 6.913139 5.176461 4.657813 4.632826 4.822733 41 H 4.095797 3.850356 2.741603 3.885207 3.842431 42 H 5.598973 6.158139 5.452426 6.197551 6.080318 43 H 5.053357 5.094361 4.710335 5.115797 5.367241 44 H 2.728146 1.090599 2.193989 2.825484 4.245258 45 H 3.307472 1.090204 2.184586 2.744840 4.199927 46 H 6.145544 4.252094 2.805878 2.178257 1.092089 47 H 6.900953 4.734086 3.531663 2.178266 1.093111 48 H 5.943076 4.266723 2.848591 2.182948 1.092327 16 17 18 19 20 16 C 0.000000 17 C 2.446624 0.000000 18 C 2.240319 1.373155 0.000000 19 C 7.765058 6.629774 5.717117 0.000000 20 C 3.609849 2.541788 1.473841 4.243360 0.000000 21 C 4.741132 3.036176 2.509904 3.727224 1.406597 22 C 5.999451 4.417018 3.784515 2.459011 2.431234 23 C 6.349331 5.222568 4.284865 1.432262 2.811099 24 C 5.560747 4.957444 3.775610 2.459585 2.431181 25 C 4.174121 3.774941 2.495433 3.728721 1.405860 26 C 3.890187 6.287377 5.799797 10.353085 6.810896 27 C 4.902592 7.284099 6.604138 10.597053 7.425418 28 C 6.157437 8.576395 7.957551 11.937315 8.807150 29 C 6.608841 9.035050 8.603496 12.986444 9.604046 30 C 5.900505 8.259623 8.009954 12.798762 9.145798 31 C 4.557065 6.896630 6.654437 11.550808 7.812989 32 H 6.813922 8.004945 7.126776 9.001672 7.231133 33 H 5.774354 7.670249 7.277696 11.373715 8.147323 34 H 2.464742 4.231045 3.215688 7.145232 3.823087 35 H 2.122965 4.278788 4.347011 9.832938 5.719945 36 H 3.504985 1.079763 2.215340 6.623873 2.944291 37 H 4.849064 2.747103 2.735163 4.591396 2.165411 38 H 6.886983 5.078595 4.657245 2.680439 3.413714 39 H 6.200249 5.896146 4.644257 2.681808 3.413598 40 H 3.794776 4.047177 2.696450 4.600996 2.154768 41 H 4.924600 7.188448 6.333164 9.841155 6.968487 42 H 7.672283 10.100637 9.679213 14.005143 10.674081 43 H 6.542242 8.815428 8.707086 13.688707 9.917868 44 H 3.397533 5.168726 5.038014 9.929256 6.162265 45 H 2.575461 3.963385 3.574787 8.177028 4.521024 46 H 2.783469 4.827221 4.220277 8.618654 5.118769 47 H 2.696963 4.495258 4.407354 9.460279 5.595845 48 H 3.447898 5.727337 5.427456 10.283538 6.554269 21 22 23 24 25 21 C 0.000000 22 C 1.387813 0.000000 23 C 2.418095 1.406099 0.000000 24 C 2.794243 2.431182 1.404984 0.000000 25 C 2.419281 2.794814 2.418469 1.389008 0.000000 26 C 8.091397 9.135554 9.089959 7.973456 6.759175 27 C 8.764895 9.676623 9.432044 8.202604 7.113386 28 C 10.149829 11.062912 10.795340 9.544598 8.478518 29 C 10.910359 11.922952 11.781941 10.585883 9.438608 30 C 10.386647 11.498483 11.520019 10.418467 9.182926 31 C 9.028717 10.163236 10.244686 9.194657 7.928354 32 H 8.019579 8.475621 8.202799 7.425466 6.909139 33 H 9.167667 10.137059 10.201050 9.294413 8.232543 34 H 5.159193 6.051375 5.892467 4.765200 3.574306 35 H 6.827491 8.099577 8.429974 7.566783 6.188576 36 H 2.935973 4.260335 5.288784 5.299805 4.300894 37 H 1.084562 2.134528 3.395032 3.878576 3.407481 38 H 2.149045 1.084315 2.161292 3.413427 3.879104 39 H 3.878659 3.413700 2.160342 1.084422 2.149993 40 H 3.401016 3.878127 3.400078 2.144026 1.083330 41 H 8.325439 9.122863 8.746922 7.465664 6.477702 42 H 11.987286 12.989332 12.819964 11.603541 10.477640 43 H 11.112177 12.276272 12.381238 11.325834 10.057583 44 H 7.137527 8.297659 8.607878 7.820634 6.580424 45 H 5.474091 6.574450 6.867396 6.135419 4.941972 46 H 6.477330 7.467206 7.349892 6.190056 4.958051 47 H 6.794005 7.952935 8.113544 7.147533 5.833644 48 H 7.861952 8.968296 8.973500 7.858518 6.573351 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837040 2.436626 1.388894 0.000000 30 C 2.452943 2.794301 2.386956 1.394473 0.000000 31 C 1.399292 2.384180 2.725840 2.400023 1.387991 32 H 5.668071 5.668046 6.494296 7.253657 7.254599 33 H 3.222842 3.760333 4.177738 4.167269 3.677622 34 H 3.211114 3.627733 5.015568 5.902039 5.658474 35 H 2.778207 4.058067 5.016418 5.075913 4.121544 36 H 7.340456 8.359336 9.646244 10.073940 9.253806 37 H 8.396659 9.210203 10.581446 11.228618 10.581151 38 H 10.115150 10.701786 12.090258 12.920775 12.450068 39 H 8.191935 8.237082 9.526454 10.660313 10.634261 40 H 5.936568 6.174517 7.517737 8.527350 8.363838 41 H 2.151894 1.081700 2.148229 3.409453 3.875859 42 H 3.920587 3.412101 2.150667 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168057 1.084036 44 H 2.755779 4.010491 4.951670 5.010457 4.072177 45 H 3.476076 4.509617 5.736618 6.161268 5.452689 46 H 3.342621 3.675424 4.754649 5.459824 5.241306 47 H 4.028253 4.749417 5.661033 5.982880 5.427298 48 H 2.688410 3.216319 3.951590 4.259315 3.868844 31 32 33 34 35 31 C 0.000000 32 H 6.510199 0.000000 33 H 3.166504 4.168304 0.000000 34 H 4.453933 5.042707 5.011362 0.000000 35 H 2.849760 7.157179 4.820022 3.499921 0.000000 36 H 7.893361 8.808260 8.587910 5.272234 5.222117 37 H 9.201040 8.478765 9.342769 5.691323 6.843054 38 H 11.099055 9.235925 10.976971 7.075978 8.968483 39 H 9.486357 7.470797 9.568652 5.043008 8.102270 40 H 7.167709 6.531746 7.644813 2.781522 5.646598 41 H 3.373381 5.334734 4.315889 3.190529 4.540011 42 H 3.394407 8.036033 4.931992 6.955342 6.082556 43 H 2.138413 8.038479 4.167531 6.578485 4.591660 44 H 2.823920 5.171007 2.687041 3.653136 2.573094 45 H 4.121282 4.614742 3.794102 2.565344 3.034661 46 H 4.265042 7.477728 6.328390 2.686733 3.066683 47 H 4.448891 8.646081 6.897762 3.914254 2.517379 48 H 3.085087 7.941713 5.816327 3.777066 2.478523 36 37 38 39 40 36 H 0.000000 37 H 2.312852 0.000000 38 H 4.718465 2.458111 0.000000 39 H 6.313912 4.962961 4.309254 0.000000 40 H 4.774409 4.304684 4.962426 2.472903 0.000000 41 H 8.264958 8.880934 10.169798 7.397987 5.493420 42 H 11.135491 12.311090 13.992471 11.637232 9.546407 43 H 9.760293 11.223538 13.196487 11.594283 9.280716 44 H 6.059320 7.154951 9.108225 8.329722 6.131861 45 H 4.868678 5.583690 7.396593 6.698216 4.619729 46 H 5.837487 6.911191 8.490860 6.415620 4.082760 47 H 5.385275 6.977789 8.879684 7.567028 5.182322 48 H 6.721963 8.139725 9.955798 8.124291 5.739784 41 42 43 44 45 41 H 0.000000 42 H 4.293266 0.000000 43 H 4.959427 2.528263 0.000000 44 H 4.497429 6.010804 4.548010 0.000000 45 H 4.590012 7.220183 6.100623 1.771373 0.000000 46 H 3.521128 6.412926 6.073293 4.787235 4.433182 47 H 4.921447 6.895500 6.004256 4.926898 4.844360 48 H 3.581130 5.154391 4.561884 4.436004 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272016 0.0712789 0.0647890 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 3103.2256481622 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000074 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3665. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 3451 1997. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 3665. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3692 3591. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 4 cycles NFock= 4 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 0.000000220 0.000001182 0.000000557 2 9 -0.000000069 0.000001483 0.000000609 3 9 -0.000001362 0.000000299 0.000000338 4 8 0.000000050 0.000000350 0.000001211 5 7 0.000001865 -0.000001041 0.000000962 6 7 -0.000000532 -0.000000894 0.000000334 7 7 0.000001723 -0.000000748 0.000000757 8 7 0.000000933 -0.000000023 -0.000000374 9 7 0.000000047 -0.000002581 -0.000000834 10 6 0.000001523 -0.000000269 -0.000001055 11 6 0.000001326 0.000000051 -0.000000379 12 6 0.000000979 0.000001422 0.000000303 13 6 -0.000000718 -0.000000127 -0.000000222 14 6 -0.000000339 0.000001191 -0.000000255 15 6 -0.000000653 0.000000145 -0.000000026 16 6 -0.000002176 0.000000478 0.000000331 17 6 0.000000516 0.000000750 0.000000171 18 6 -0.000000463 -0.000000122 0.000000227 19 6 -0.000001386 -0.000001344 -0.000001738 20 6 -0.000000202 -0.000000334 -0.000000902 21 6 0.000000002 -0.000000798 0.000000101 22 6 -0.000000607 -0.000000741 -0.000000116 23 6 0.000000331 -0.000001720 -0.000000987 24 6 -0.000000233 -0.000001480 -0.000000638 25 6 -0.000000557 -0.000000402 -0.000000502 26 6 0.000000334 0.000000488 0.000000224 27 6 -0.000001031 0.000000479 0.000000747 28 6 0.000000776 0.000000192 -0.000001207 29 6 -0.000000535 0.000000789 0.000000910 30 6 -0.000000277 0.000001340 0.000000510 31 6 0.000000548 0.000001054 -0.000000024 32 1 0.000001153 -0.000001739 -0.000000044 33 1 0.000001224 -0.000000053 0.000000722 34 1 0.000000670 -0.000000663 -0.000000954 35 1 -0.000000079 0.000000614 0.000000789 36 1 -0.000000121 0.000000889 0.000000091 37 1 0.000000340 -0.000000501 -0.000000019 38 1 0.000000073 -0.000001100 -0.000000683 39 1 -0.000000943 -0.000001465 -0.000001093 40 1 -0.000000643 -0.000000786 -0.000000487 41 1 -0.000000325 -0.000000394 -0.000000191 42 1 -0.000000220 0.000000932 0.000000312 43 1 0.000000374 0.000001436 0.000000747 44 1 0.000000852 0.000000317 0.000001309 45 1 0.000000985 -0.000000066 0.000000148 46 1 -0.000001378 0.000000754 -0.000000287 47 1 -0.000001013 0.000001527 0.000000194 48 1 -0.000000979 0.000001228 0.000000413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002581 RMS 0.000000852 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 0.000001920 RMS 0.000000318 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= -5.85D-10 DEPred=-4.28D-10 R= 1.37D+00 Trust test= 1.37D+00 RLast= 1.61D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00193 0.00230 0.00310 0.00373 0.00670 Eigenvalues --- 0.00791 0.00906 0.01268 0.01513 0.01561 Eigenvalues --- 0.01739 0.01808 0.01872 0.02011 0.02020 Eigenvalues --- 0.02083 0.02092 0.02115 0.02128 0.02129 Eigenvalues --- 0.02132 0.02161 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02215 0.02222 0.02226 0.02231 Eigenvalues --- 0.02292 0.02430 0.02447 0.03028 0.04292 Eigenvalues --- 0.04451 0.04736 0.05107 0.05399 0.05518 Eigenvalues --- 0.05565 0.05909 0.06516 0.06691 0.07189 Eigenvalues --- 0.07353 0.08236 0.08520 0.09710 0.12635 Eigenvalues --- 0.15267 0.15814 0.15935 0.15968 0.15994 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16006 Eigenvalues --- 0.16010 0.16040 0.16152 0.17158 0.18225 Eigenvalues --- 0.19107 0.19522 0.20714 0.21843 0.22117 Eigenvalues --- 0.22287 0.22879 0.22959 0.23076 0.23612 Eigenvalues --- 0.23801 0.24061 0.24712 0.24758 0.24946 Eigenvalues --- 0.24999 0.25043 0.25187 0.25767 0.26621 Eigenvalues --- 0.27322 0.28159 0.28725 0.29134 0.30069 Eigenvalues --- 0.31299 0.32030 0.34022 0.34412 0.34490 Eigenvalues --- 0.34513 0.34805 0.34918 0.35238 0.35342 Eigenvalues --- 0.35382 0.35389 0.35433 0.35477 0.35497 Eigenvalues --- 0.35663 0.35837 0.35936 0.36118 0.36756 Eigenvalues --- 0.37822 0.38351 0.40551 0.41181 0.41849 Eigenvalues --- 0.42427 0.43546 0.44787 0.45127 0.45569 Eigenvalues --- 0.45736 0.46116 0.46270 0.46882 0.47287 Eigenvalues --- 0.47443 0.48147 0.48769 0.50106 0.50807 Eigenvalues --- 0.51602 0.51750 0.52708 0.54308 0.58182 Eigenvalues --- 0.62474 0.63299 1.25662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-5.72427375D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.11831 -0.05199 -0.05083 -0.07205 0.05657 Iteration 1 RMS(Cart)= 0.00003238 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50371 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91585 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04046 0.00000 0.00000 0.00000 0.00000 2.04046 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78515 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62259 0.00000 0.00000 0.00000 0.00000 2.62258 R36 2.04953 0.00000 0.00000 0.00000 0.00000 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R39 2.65503 0.00000 0.00000 0.00000 0.00000 2.65503 R40 2.62484 0.00000 0.00000 0.00000 0.00000 2.62484 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R43 2.64466 0.00000 0.00000 0.00000 0.00000 2.64466 R44 2.64428 0.00000 0.00000 0.00000 0.00000 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R51 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86325 0.00000 0.00000 0.00001 0.00000 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A5 2.26296 0.00000 0.00000 0.00000 0.00000 2.26295 A6 1.78681 0.00000 0.00000 0.00000 0.00000 1.78681 A7 1.78634 0.00000 0.00000 0.00000 0.00000 1.78634 A8 1.96565 0.00000 0.00000 0.00000 0.00000 1.96565 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 A11 2.15000 0.00000 0.00000 0.00000 0.00000 2.15000 A12 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14585 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97723 0.00000 0.00000 0.00000 0.00000 1.97723 A16 1.89501 0.00000 0.00000 0.00000 0.00001 1.89501 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85636 A18 1.92452 0.00000 0.00000 0.00000 0.00001 1.92452 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A21 1.91766 0.00000 0.00000 0.00000 -0.00001 1.91765 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0.00000 0.00000 0.00000 2.09266 A61 2.09195 0.00000 0.00000 0.00000 0.00000 2.09195 A62 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A63 2.10987 0.00000 0.00000 0.00000 0.00000 2.10987 A64 2.08305 0.00000 0.00000 0.00000 0.00000 2.08305 A65 2.09024 0.00000 0.00000 0.00000 0.00000 2.09023 A66 2.10424 0.00000 0.00000 0.00000 0.00000 2.10424 A67 2.13981 0.00000 0.00000 0.00000 0.00000 2.13981 A68 2.03906 0.00000 0.00000 0.00000 0.00000 2.03906 A69 2.09423 0.00000 0.00000 0.00000 0.00000 2.09423 A70 2.08989 0.00000 0.00000 0.00000 0.00000 2.08989 A71 2.09907 0.00000 0.00000 0.00000 0.00000 2.09907 A72 2.06885 0.00000 0.00000 0.00000 0.00000 2.06885 A73 2.07484 0.00000 0.00000 0.00000 0.00000 2.07484 A74 2.13949 0.00000 0.00000 0.00000 0.00000 2.13949 A75 2.06108 0.00000 0.00000 0.00000 0.00000 2.06109 A76 2.10075 0.00000 0.00000 0.00000 0.00000 2.10075 A77 2.12135 0.00000 0.00000 0.00000 0.00000 2.12135 A78 2.08059 0.00000 0.00000 0.00000 0.00000 2.08058 A79 2.12100 0.00000 0.00000 0.00000 0.00000 2.12100 A80 2.08160 0.00000 0.00000 0.00000 0.00000 2.08160 A81 2.08110 0.00000 0.00000 0.00000 0.00000 2.08110 A82 2.05017 0.00000 0.00000 0.00000 0.00000 2.05017 A83 2.15192 0.00000 0.00000 0.00000 0.00000 2.15192 A84 3.14076 0.00000 0.00000 0.00000 0.00000 3.14076 A85 3.14268 0.00000 0.00000 0.00000 0.00000 3.14268 D1 0.00077 0.00000 0.00001 0.00000 0.00000 0.00077 D2 3.11486 0.00000 0.00000 0.00001 0.00001 3.11488 D3 0.00624 0.00000 -0.00001 0.00000 0.00000 0.00623 D4 -3.11327 0.00000 0.00000 0.00000 -0.00001 -3.11328 D5 1.25489 0.00000 0.00001 0.00001 0.00003 1.25492 D6 -0.84753 0.00000 0.00001 0.00001 0.00002 -0.84751 D7 -2.94625 0.00000 0.00001 0.00001 0.00002 -2.94623 D8 0.00072 0.00000 0.00000 0.00000 0.00000 0.00071 D9 3.12260 0.00000 0.00000 0.00000 0.00000 3.12260 D10 -0.00166 0.00000 0.00000 0.00000 0.00000 -0.00166 D11 -3.13363 0.00000 0.00000 0.00000 0.00000 -3.13363 D12 -3.12129 0.00000 0.00000 0.00000 0.00000 -3.12129 D13 0.02992 0.00000 0.00000 0.00000 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0.00000 0.01490 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00097 0.00000 0.00000 0.00000 0.00000 0.00097 D91 0.00706 0.00000 0.00000 0.00000 0.00000 0.00706 D92 -3.13155 0.00000 0.00000 0.00000 0.00000 -3.13155 D93 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00392 0.00000 0.00000 0.00000 0.00000 -0.00391 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00000 0.00000 -3.13344 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D102 0.01134 0.00000 0.00000 0.00000 0.00000 0.01134 D103 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D104 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D105 -0.01024 0.00000 0.00000 0.00000 0.00000 -0.01024 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00039 0.00000 0.00000 0.00000 0.00000 -0.00039 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00059 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.311127D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978029 7.974107 6.702228 2 9 0 -2.003586 10.818849 2.785203 3 9 0 2.377394 9.356632 -0.093091 4 8 0 1.104305 8.430109 4.457662 5 7 0 1.122469 11.236992 5.083723 6 7 0 2.148512 10.961241 5.935421 7 7 0 2.686607 12.699840 4.577339 8 7 0 -0.488732 7.369749 6.502940 9 7 0 3.757902 4.173640 12.013814 10 6 0 3.055056 11.863381 5.589402 11 6 0 1.466670 12.272574 4.286512 12 6 0 -0.098502 10.448709 5.105101 13 6 0 -0.044201 9.199770 4.166801 14 6 0 -1.346060 8.335207 4.375374 15 6 0 -1.366496 7.102226 3.447912 16 6 0 -1.469275 7.886335 5.812714 17 6 0 -2.190499 7.266994 8.067093 18 6 0 -0.869126 7.017902 7.788740 19 6 0 2.976156 4.658002 11.300163 20 6 0 0.119875 6.419328 8.702956 21 6 0 -0.122976 6.335224 10.085875 22 6 0 0.806348 5.757306 10.939333 23 6 0 2.013034 5.253053 10.422849 24 6 0 2.270807 5.338788 9.044378 25 6 0 1.331983 5.916084 8.198989 26 6 0 0.073132 9.649839 2.707141 27 6 0 1.187302 9.292139 1.939512 28 6 0 1.288493 9.719119 0.621412 29 6 0 0.316225 10.501573 0.011914 30 6 0 -0.799837 10.866314 0.764193 31 6 0 -0.898185 10.438884 2.081064 32 1 0 4.012337 11.924329 6.088909 33 1 0 0.807879 12.677465 3.531766 34 1 0 0.943078 7.997857 5.319688 35 1 0 -2.206644 8.966001 4.140114 36 1 0 -2.741159 7.060162 8.972565 37 1 0 -1.038335 6.739234 10.504405 38 1 0 0.609287 5.700679 12.004086 39 1 0 3.201039 4.951134 8.643925 40 1 0 1.529772 5.974177 7.135454 41 1 0 1.967518 8.683934 2.377033 42 1 0 0.431854 10.814459 -1.019248 43 1 0 -1.592268 11.475132 0.344041 44 1 0 -0.933238 11.093502 4.827860 45 1 0 -0.236595 10.124319 6.136724 46 1 0 -0.483651 6.482932 3.620301 47 1 0 -2.258455 6.499693 3.638314 48 1 0 -1.378545 7.408091 2.399352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938136 0.000000 3 F 8.761751 5.442025 0.000000 4 O 4.680969 4.261712 4.815449 0.000000 5 N 5.484529 3.902596 5.648893 2.875913 0.000000 6 N 5.982674 5.213833 6.242604 3.111393 1.361686 7 N 7.676966 5.361696 5.752006 4.555063 2.200654 8 N 2.569351 5.292698 7.461233 2.800945 4.423315 9 N 9.382392 12.748365 13.241841 9.069429 10.240245 10 C 7.263811 5.877451 6.247698 4.107751 2.093553 11 C 6.638362 4.050915 5.339761 3.863307 1.351462 12 C 4.118998 3.024611 5.860366 2.437349 1.453485 13 C 4.066693 2.892995 4.902591 1.412814 2.520345 14 C 2.864955 3.021500 5.905471 2.453583 3.875016 15 C 3.734673 3.828623 5.624745 2.981229 5.095794 16 C 1.753646 4.248641 7.199803 2.958914 4.298310 17 C 1.727156 6.367807 9.582318 5.023600 5.969684 18 C 2.557794 6.385106 8.839276 4.121266 5.392985 19 C 8.221307 11.630065 12.338634 8.034453 9.239231 20 C 4.002157 7.673635 9.544348 4.799465 6.108513 21 C 4.720841 8.771511 10.908350 6.129563 7.113367 22 C 6.098260 10.000239 11.710581 7.017457 8.025899 23 C 6.793958 10.268639 11.294118 6.819305 8.068884 24 C 6.323041 9.353009 9.982373 5.652871 7.196824 25 C 5.005193 8.029459 9.038188 4.513279 6.169347 26 C 5.298904 2.384415 3.638253 2.369680 3.044389 27 C 6.463021 3.637004 2.356258 2.662905 3.697664 28 C 7.630504 4.090132 1.351893 4.051209 4.716325 29 C 7.874039 3.629507 2.360155 4.967566 5.187882 30 C 6.954828 2.352816 3.620617 4.816904 4.742468 31 C 5.635249 1.364587 4.077699 3.700455 3.706208 32 H 8.052679 6.951826 6.890808 4.829823 3.135948 33 H 6.819568 3.451976 5.160513 4.357199 2.140677 34 H 4.157772 4.802545 5.762092 0.977714 3.252669 35 H 2.853649 2.304358 6.251881 3.369036 4.138937 36 H 2.458828 7.277032 10.661119 6.086764 6.891779 37 H 4.443408 8.784136 11.437871 6.634234 7.367679 38 H 6.793159 10.863267 12.760638 8.040108 8.877248 39 H 7.147687 9.789935 9.819483 5.833040 7.517147 40 H 4.950522 7.408114 8.025667 3.658305 5.663278 41 H 6.608298 4.527045 2.592688 2.266844 3.815545 42 H 8.905958 4.517215 2.601567 6.011145 6.156439 43 H 7.389455 2.561086 4.520768 5.784942 5.467275 44 H 4.174332 2.322396 6.180029 3.373765 2.076533 45 H 3.529684 3.851925 6.799476 2.736349 2.047903 46 H 4.236012 4.669878 5.498455 2.648448 5.227075 47 H 3.475521 4.409973 6.601255 3.963079 5.996820 48 H 4.625307 3.488959 4.910820 3.383151 5.302962 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491765 6.496198 0.000000 9 N 9.252488 11.364195 7.656288 0.000000 10 C 1.324918 1.363703 5.795319 10.044859 0.000000 11 C 2.214363 1.324909 5.724845 11.426009 2.094739 12 C 2.449733 3.619801 3.403855 10.098449 3.490096 13 C 3.322467 4.458289 3.000689 10.064472 4.327125 14 C 4.641318 5.945857 2.488706 10.085378 5.769895 15 C 5.782299 7.002609 3.189865 10.402440 6.841396 16 C 4.749577 6.478220 1.305657 8.919705 6.027963 17 C 6.084283 8.091993 2.313686 7.780034 7.401457 18 C 5.300081 7.432412 1.386281 6.881168 6.611729 19 C 8.318430 10.485769 6.509406 1.164058 9.194374 20 C 5.692416 7.940634 2.472604 5.407416 6.924394 21 C 6.617096 8.873898 3.747191 4.842583 7.802479 22 C 7.343125 9.602558 4.894771 3.517695 8.423930 23 C 7.262147 9.490960 5.109297 2.596319 8.254966 24 C 6.425928 8.620465 4.266000 3.519457 7.424435 25 C 5.589640 7.808374 2.881792 4.845006 6.719321 26 C 4.055708 4.430621 4.463474 11.409665 4.700964 27 C 4.435889 4.562727 5.227767 11.588726 4.839575 28 C 5.524599 5.146726 6.578028 12.908802 5.692058 29 C 6.217436 5.594122 7.251876 13.997625 6.361139 30 C 5.953433 5.482445 6.727256 13.860695 6.255956 31 C 4.940777 4.918744 5.398170 12.632971 5.474096 32 H 2.103555 2.154953 6.416794 9.759223 1.081486 33 H 3.243497 2.150196 6.219399 12.367814 3.153791 34 H 3.257889 5.069479 1.960787 8.207265 4.413102 35 H 5.115808 6.170627 3.328993 10.978966 6.179056 36 H 6.953527 8.976894 3.356832 7.734274 8.253049 37 H 6.989775 9.194244 4.087950 5.644864 8.195730 38 H 8.177495 10.414417 5.852695 3.499389 9.225446 39 H 6.675717 8.766083 4.903868 3.502962 7.558478 40 H 5.166597 7.288125 2.534176 5.657287 6.276902 41 H 4.228594 4.635293 4.978289 10.789615 4.648756 42 H 7.164906 6.321421 8.324471 15.000793 7.187189 43 H 6.746928 6.142434 7.483582 14.768877 7.018701 44 H 3.277402 3.968169 4.107289 11.024030 4.132693 45 H 2.535684 4.196439 2.790223 9.268591 3.762826 46 H 5.687118 7.043891 3.015971 9.683733 6.734169 47 H 6.678583 7.986065 3.477787 10.571475 7.798031 48 H 6.129339 7.019381 4.199128 11.370253 7.048606 11 12 13 14 15 11 C 0.000000 12 C 2.538964 0.000000 13 C 3.426250 1.563075 0.000000 14 C 4.839649 2.560428 1.576645 0.000000 15 C 5.955046 3.943733 2.581658 1.542999 0.000000 16 C 5.494375 2.990902 2.542632 1.510832 2.493528 17 C 7.261095 4.824225 4.853297 3.934837 4.694993 18 C 6.732988 4.423372 4.308073 3.689691 4.370042 19 C 10.461910 9.020233 8.979703 8.952994 9.300038 20 C 7.455154 5.406308 5.323014 4.954545 5.503738 21 C 8.450545 6.459835 6.576266 6.172981 6.796852 22 C 9.335136 7.540973 7.644683 7.373194 7.915267 23 C 9.339530 7.728639 7.677690 7.573317 7.968087 24 C 8.447563 6.873341 6.637560 6.622677 6.903631 25 C 7.465292 5.671254 5.379128 5.257766 5.591195 26 C 3.363792 2.533350 1.531972 2.554480 3.018543 27 C 3.803873 3.607201 2.546752 3.642397 3.686851 28 C 4.470440 4.749687 3.823033 4.790440 4.678269 29 C 4.767825 5.110318 4.368946 5.147438 5.117928 30 C 4.418297 4.416984 3.863430 4.443590 4.657446 31 C 3.717385 3.128000 2.571962 3.144823 3.636052 32 H 3.138524 4.477090 5.251021 6.673112 7.691514 33 H 1.080547 2.874763 3.636437 4.919993 5.984833 34 H 4.428860 2.671631 1.936095 2.499137 3.104808 35 H 4.944502 2.752070 2.175206 1.092636 2.158390 36 H 8.175216 5.781277 5.911588 4.970534 5.693265 37 H 8.692244 6.617853 6.870791 6.340887 7.073439 38 H 10.172800 8.404805 8.607771 8.304298 8.892478 39 H 8.694744 7.323495 6.973316 7.095674 7.244869 40 H 6.913050 5.176393 4.657761 4.632808 4.822741 41 H 4.095766 3.850354 2.741600 3.885200 3.842425 42 H 5.598931 6.158141 5.452426 6.197549 6.080317 43 H 5.053325 5.094366 4.710337 5.115798 5.367242 44 H 2.728155 1.090598 2.193994 2.825483 4.245262 45 H 3.307476 1.090204 2.184583 2.744847 4.199932 46 H 6.145530 4.252100 2.805884 2.178258 1.092088 47 H 6.900932 4.734087 3.531662 2.178264 1.093110 48 H 5.943048 4.266726 2.848590 2.182949 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446624 0.000000 18 C 2.240320 1.373154 0.000000 19 C 7.765056 6.629774 5.717116 0.000000 20 C 3.609848 2.541788 1.473840 4.243359 0.000000 21 C 4.741137 3.036170 2.509905 3.727222 1.406597 22 C 5.999454 4.417014 3.784515 2.459011 2.431235 23 C 6.349330 5.222569 4.284865 1.432261 2.811099 24 C 5.560743 4.957450 3.775610 2.459584 2.431181 25 C 4.174116 3.774948 2.495433 3.728720 1.405860 26 C 3.890187 6.287373 5.799792 10.353068 6.810887 27 C 4.902589 7.284091 6.604128 10.597028 7.425403 28 C 6.157435 8.576390 7.957543 11.937288 8.807136 29 C 6.608840 9.035047 8.603490 12.986421 9.604035 30 C 5.900507 8.259624 8.009952 12.798747 9.145792 31 C 4.557067 6.896630 6.654437 11.550797 7.812985 32 H 6.813938 8.004945 7.126790 9.001686 7.231151 33 H 5.774347 7.670244 7.277694 11.373707 8.147320 34 H 2.464744 4.231040 3.215682 7.145217 3.823077 35 H 2.122965 4.278790 4.347012 9.832934 5.719944 36 H 3.504983 1.079762 2.215341 6.623879 2.944294 37 H 4.849073 2.747090 2.735165 4.591394 2.165412 38 H 6.886988 5.078588 4.657244 2.680439 3.413714 39 H 6.200242 5.896153 4.644256 2.681809 3.413598 40 H 3.794769 4.047189 2.696452 4.600994 2.154769 41 H 4.924593 7.188435 6.333149 9.841125 6.968466 42 H 7.672282 10.100635 9.679207 14.005118 10.674069 43 H 6.542245 8.815431 8.707087 13.688695 9.917865 44 H 3.397527 5.168703 5.037999 9.929236 6.162250 45 H 2.575471 3.963378 3.574783 8.177010 4.521014 46 H 2.783464 4.827219 4.220268 8.618638 5.118757 47 H 2.696961 4.495270 4.407358 9.460281 5.595847 48 H 3.447897 5.727344 5.427454 10.283524 6.554261 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418094 1.406100 0.000000 24 C 2.794243 2.431183 1.404983 0.000000 25 C 2.419281 2.794814 2.418469 1.389008 0.000000 26 C 8.091406 9.135557 9.089945 7.973425 6.759144 27 C 8.764896 9.676618 9.432022 8.202565 7.113348 28 C 10.149831 11.062908 10.795317 9.544559 8.478482 29 C 10.910365 11.922952 11.781922 10.585847 9.438574 30 C 10.386659 11.498490 11.520007 10.418438 9.182898 31 C 9.028731 10.163244 10.244677 9.194631 7.928328 32 H 8.019642 8.475680 8.202815 7.425435 6.909106 33 H 9.167707 10.137092 10.201044 9.294365 8.232492 34 H 5.159202 6.051378 5.892453 4.765168 3.574269 35 H 6.827499 8.099582 8.429972 7.566773 6.188566 36 H 2.935963 4.260330 5.288791 5.299819 4.300909 37 H 1.084562 2.134526 3.395031 3.878575 3.407480 38 H 2.149043 1.084315 2.161293 3.413427 3.879104 39 H 3.878659 3.413700 2.160342 1.084421 2.149992 40 H 3.401016 3.878127 3.400077 2.144025 1.083329 41 H 8.325434 9.122853 8.746894 7.465620 6.477659 42 H 11.987291 12.989330 12.819943 11.603504 10.477605 43 H 11.112192 12.276282 12.381229 11.325808 10.057558 44 H 7.137539 8.297665 8.607860 7.820592 6.580380 45 H 5.474116 6.574464 6.867381 6.135374 4.941924 46 H 6.477311 7.467186 7.349877 6.190050 4.958047 47 H 6.793995 7.952927 8.113547 7.147548 5.833662 48 H 7.861943 8.968285 8.973489 7.858509 6.573343 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452944 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725840 2.400022 1.387990 32 H 5.668068 5.668046 6.494291 7.253644 7.254586 33 H 3.222791 3.760275 4.177674 4.167205 3.677565 34 H 3.211114 3.627726 5.015561 5.902034 5.658474 35 H 2.778206 4.058064 5.016416 5.075912 4.121545 36 H 7.340450 8.359327 9.646238 10.073936 9.253804 37 H 8.396684 9.210220 10.581465 11.228642 10.581181 38 H 10.115163 10.701791 12.090263 12.920784 12.450084 39 H 8.191889 8.237027 9.526397 10.660260 10.634216 40 H 5.936518 6.174461 7.517683 8.527300 8.363794 41 H 2.151893 1.081700 2.148230 3.409453 3.875860 42 H 3.920586 3.412100 2.150666 1.083772 2.168044 43 H 3.418990 3.877757 3.385158 2.168057 1.084036 44 H 2.755793 4.010505 4.951689 5.010477 4.072198 45 H 3.476076 4.509611 5.736615 6.161269 5.452696 46 H 3.342629 3.675428 4.754654 5.459829 5.241312 47 H 4.028250 4.749412 5.661028 5.982875 5.427293 48 H 2.688408 3.216311 3.951584 4.259312 3.868844 31 32 33 34 35 31 C 0.000000 32 H 6.510192 0.000000 33 H 3.166454 4.168303 0.000000 34 H 4.453936 5.042741 5.011354 0.000000 35 H 2.849761 7.157181 4.820001 3.499921 0.000000 36 H 7.893359 8.808252 8.587902 5.272228 5.222118 37 H 9.201072 8.478862 9.342846 5.691346 6.843072 38 H 11.099073 9.236010 10.977029 7.075989 8.968492 39 H 9.486316 7.470727 9.568572 5.042962 8.102253 40 H 7.167666 6.531669 7.644721 2.781456 5.646581 41 H 3.373381 5.334742 4.315839 3.190517 4.540005 42 H 3.394406 8.036017 4.931929 6.955337 6.082556 43 H 2.138413 8.038463 4.167482 6.578486 4.591663 44 H 2.823941 5.171000 2.687059 3.653146 2.573095 45 H 4.121290 4.614732 3.794112 2.565349 3.034675 46 H 4.265049 7.477750 6.328359 2.686721 3.066682 47 H 4.448886 8.646093 6.897726 3.914247 2.517371 48 H 3.085087 7.941716 5.816280 3.777052 2.478525 36 37 38 39 40 36 H 0.000000 37 H 2.312820 0.000000 38 H 4.718453 2.458109 0.000000 39 H 6.313930 4.962960 4.309255 0.000000 40 H 4.774430 4.304685 4.962426 2.472900 0.000000 41 H 8.264945 8.880945 10.169796 7.397926 5.493357 42 H 11.135488 12.311112 13.992479 11.637177 9.546357 43 H 9.760294 11.223572 13.196507 11.594241 9.280675 44 H 6.059290 7.154988 9.108246 8.329663 6.131794 45 H 4.868664 5.583746 7.396623 6.698150 4.619652 46 H 5.837488 6.911169 8.490836 6.415618 4.082769 47 H 5.385292 6.977770 8.879669 7.567051 5.182357 48 H 6.721972 8.139717 9.955785 8.124280 5.739780 41 42 43 44 45 41 H 0.000000 42 H 4.293266 0.000000 43 H 4.959428 2.528263 0.000000 44 H 4.497439 6.010825 4.548032 0.000000 45 H 4.590000 7.220184 6.100633 1.771371 0.000000 46 H 3.521130 6.412931 6.073299 4.787241 4.433184 47 H 4.921441 6.895495 6.004250 4.926895 4.844366 48 H 3.581119 5.154388 4.561886 4.436013 4.759191 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272016 0.0712791 0.0647891 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 3103.2270315844 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000040 -0.000003 0.000011 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 3692. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3630 3384. Iteration 1 A^-1*A deviation from unit magnitude is 9.77D-15 for 3692. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2827 2706. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 4 cycles NFock= 4 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 0.000000245 0.000001361 0.000000479 2 9 0.000000649 0.000001181 0.000000412 3 9 -0.000000821 0.000000147 -0.000000119 4 8 -0.000000320 0.000000005 0.000000525 5 7 0.000000503 0.000000599 -0.000000120 6 7 0.000000884 -0.000000277 -0.000000057 7 7 0.000001282 -0.000000569 0.000000352 8 7 -0.000000306 -0.000000249 0.000000123 9 7 -0.000000478 -0.000002309 -0.000001260 10 6 0.000001772 -0.000001608 0.000000563 11 6 0.000001841 -0.000000411 0.000000170 12 6 0.000000425 -0.000000382 0.000000597 13 6 -0.000000087 0.000000751 -0.000000401 14 6 -0.000000995 -0.000000195 0.000000261 15 6 -0.000000426 0.000001127 0.000000192 16 6 -0.000000410 0.000001182 0.000000283 17 6 -0.000000183 0.000000642 -0.000000196 18 6 0.000000306 0.000000228 -0.000000300 19 6 -0.000000344 -0.000001870 -0.000000946 20 6 -0.000000128 -0.000000450 -0.000000284 21 6 -0.000000029 -0.000000654 -0.000000477 22 6 0.000000078 -0.000001035 -0.000000452 23 6 -0.000000452 -0.000001395 -0.000000918 24 6 -0.000000342 -0.000001427 -0.000000662 25 6 -0.000000591 -0.000000560 -0.000000389 26 6 -0.000000389 0.000000348 0.000000341 27 6 -0.000000361 0.000000397 -0.000000028 28 6 0.000000189 0.000000176 0.000000089 29 6 -0.000000573 0.000000855 0.000000381 30 6 0.000000131 0.000001203 0.000000427 31 6 -0.000000083 0.000001139 0.000001141 32 1 0.000001489 -0.000001384 -0.000000144 33 1 0.000000960 -0.000000035 0.000000660 34 1 0.000000127 -0.000000257 -0.000000513 35 1 -0.000000148 0.000001011 0.000000641 36 1 -0.000000092 0.000000703 0.000000208 37 1 0.000000196 -0.000000413 0.000000050 38 1 0.000000089 -0.000001137 -0.000000489 39 1 -0.000000820 -0.000001553 -0.000001037 40 1 -0.000000729 -0.000000704 -0.000000624 41 1 -0.000000437 -0.000000216 -0.000000359 42 1 -0.000000291 0.000001003 0.000000228 43 1 0.000000243 0.000001523 0.000000672 44 1 0.000000805 0.000000591 0.000000627 45 1 0.000001089 0.000000078 0.000000301 46 1 -0.000001218 0.000000525 -0.000000278 47 1 -0.000001225 0.000001129 0.000000141 48 1 -0.000001022 0.000001185 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002309 RMS 0.000000749 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 0.000000919 RMS 0.000000182 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= -1.46D-10 DEPred=-1.31D-10 R= 1.11D+00 Trust test= 1.11D+00 RLast= 1.68D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00199 0.00228 0.00265 0.00373 0.00392 Eigenvalues --- 0.00801 0.00907 0.01296 0.01540 0.01562 Eigenvalues --- 0.01739 0.01823 0.01980 0.02011 0.02023 Eigenvalues --- 0.02083 0.02091 0.02118 0.02129 0.02129 Eigenvalues --- 0.02133 0.02161 0.02165 0.02169 0.02188 Eigenvalues --- 0.02195 0.02216 0.02222 0.02227 0.02247 Eigenvalues --- 0.02313 0.02435 0.02453 0.03034 0.04269 Eigenvalues --- 0.04457 0.04787 0.05099 0.05431 0.05514 Eigenvalues --- 0.05571 0.05936 0.06519 0.06682 0.07135 Eigenvalues --- 0.07347 0.08238 0.08493 0.09715 0.12813 Eigenvalues --- 0.15543 0.15791 0.15935 0.15967 0.15997 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16010 Eigenvalues --- 0.16029 0.16145 0.16251 0.17237 0.18226 Eigenvalues --- 0.19072 0.19646 0.20783 0.22055 0.22222 Eigenvalues --- 0.22341 0.22873 0.23042 0.23545 0.23713 Eigenvalues --- 0.23864 0.24300 0.24722 0.24898 0.24995 Eigenvalues --- 0.25027 0.25181 0.25504 0.25767 0.26672 Eigenvalues --- 0.27174 0.28174 0.28719 0.29183 0.30768 Eigenvalues --- 0.31327 0.32049 0.34004 0.34439 0.34484 Eigenvalues --- 0.34627 0.34819 0.34940 0.35310 0.35351 Eigenvalues --- 0.35389 0.35399 0.35445 0.35478 0.35598 Eigenvalues --- 0.35672 0.35845 0.35967 0.36398 0.37075 Eigenvalues --- 0.37256 0.38832 0.40829 0.41180 0.41874 Eigenvalues --- 0.42424 0.43540 0.44789 0.45182 0.45730 Eigenvalues --- 0.45830 0.46182 0.46301 0.47054 0.47231 Eigenvalues --- 0.47434 0.48322 0.48969 0.50346 0.51014 Eigenvalues --- 0.51424 0.52259 0.53209 0.54182 0.59146 Eigenvalues --- 0.62518 0.63255 1.25764 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.23115550D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.35712 -0.20732 -0.10046 -0.06561 0.01628 Iteration 1 RMS(Cart)= 0.00004904 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57870 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57702 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95379 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97942 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91585 0.00000 0.00000 0.00000 0.00000 2.91585 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04046 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78515 0.00000 0.00000 0.00000 0.00000 2.78515 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65809 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62258 0.00000 0.00000 0.00000 0.00000 2.62258 R36 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R39 2.65503 0.00000 0.00000 0.00000 0.00000 2.65503 R40 2.62484 0.00000 0.00000 0.00000 0.00000 2.62485 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R43 2.64466 0.00000 0.00000 0.00000 0.00000 2.64465 R44 2.64428 0.00000 0.00000 0.00000 0.00000 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R51 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86326 0.00000 0.00000 0.00000 0.00000 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11057 0.00000 0.00000 0.00000 0.00000 2.11057 A5 2.26295 0.00000 0.00000 0.00000 0.00000 2.26295 A6 1.78681 0.00000 0.00000 0.00000 0.00000 1.78681 A7 1.78634 0.00000 0.00000 0.00000 0.00000 1.78634 A8 1.96565 0.00000 0.00000 0.00000 0.00000 1.96565 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 A11 2.15000 0.00000 0.00000 0.00000 0.00000 2.15001 A12 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A13 2.14585 0.00000 0.00000 0.00000 0.00000 2.14585 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97723 0.00000 0.00000 0.00000 0.00000 1.97723 A16 1.89501 0.00000 0.00000 0.00000 0.00001 1.89502 A17 1.85636 0.00000 0.00000 0.00000 0.00000 1.85635 A18 1.92452 0.00000 0.00000 0.00000 0.00000 1.92453 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91206 A20 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A21 1.91765 0.00000 0.00000 0.00000 -0.00001 1.91765 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Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000297 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-8.820837D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978017 7.974165 6.702253 2 9 0 -2.003594 10.818846 2.785185 3 9 0 2.377384 9.356600 -0.093095 4 8 0 1.104307 8.430136 4.457672 5 7 0 1.122472 11.237007 5.083717 6 7 0 2.148486 10.961278 5.935454 7 7 0 2.686638 12.699823 4.577330 8 7 0 -0.488732 7.369762 6.502948 9 7 0 3.757902 4.173596 12.013791 10 6 0 3.055049 11.863399 5.589433 11 6 0 1.466706 12.272557 4.286478 12 6 0 -0.098507 10.448735 5.105087 13 6 0 -0.044205 9.199785 4.166800 14 6 0 -1.346059 8.335220 4.375384 15 6 0 -1.366495 7.102227 3.447936 16 6 0 -1.469272 7.886364 5.812729 17 6 0 -2.190488 7.267040 8.067113 18 6 0 -0.869122 7.017923 7.788752 19 6 0 2.976156 4.657968 11.300145 20 6 0 0.119876 6.419331 8.702960 21 6 0 -0.123005 6.335143 10.085870 22 6 0 0.806319 5.757214 10.939319 23 6 0 2.013035 5.253031 10.422838 24 6 0 2.270837 5.338846 9.044378 25 6 0 1.332014 5.916155 8.198997 26 6 0 0.073126 9.649838 2.707134 27 6 0 1.187294 9.292130 1.939510 28 6 0 1.288484 9.719095 0.621403 29 6 0 0.316214 10.501539 0.011897 30 6 0 -0.799848 10.866288 0.764173 31 6 0 -0.898193 10.438875 2.081049 32 1 0 4.012315 11.924354 6.088970 33 1 0 0.807942 12.677427 3.531699 34 1 0 0.943077 7.997879 5.319694 35 1 0 -2.206647 8.966007 4.140118 36 1 0 -2.741148 7.060224 8.972590 37 1 0 -1.038391 6.739092 10.504400 38 1 0 0.609232 5.700522 12.004064 39 1 0 3.201092 4.951246 8.643927 40 1 0 1.529827 5.974308 7.135470 41 1 0 1.967512 8.683930 2.377037 42 1 0 0.431842 10.814413 -1.019269 43 1 0 -1.592279 11.475100 0.344014 44 1 0 -0.933238 11.093530 4.827838 45 1 0 -0.236608 10.124352 6.136712 46 1 0 -0.483651 6.482935 3.620332 47 1 0 -2.258455 6.499698 3.638347 48 1 0 -1.378545 7.408079 2.399373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938131 0.000000 3 F 8.761747 5.442024 0.000000 4 O 4.680964 4.261713 4.815449 0.000000 5 N 5.484506 3.902614 5.648904 2.875898 0.000000 6 N 5.982629 5.213852 6.242659 3.111403 1.361686 7 N 7.676944 5.361729 5.752013 4.555033 2.200654 8 N 2.569351 5.292708 7.461229 2.800950 4.423322 9 N 9.382396 12.748386 13.241829 9.069434 10.240273 10 C 7.263773 5.877480 6.247752 4.107746 2.093555 11 C 6.638352 4.050943 5.339739 3.863269 1.351463 12 C 4.118982 3.024613 5.860367 2.437345 1.453485 13 C 4.066684 2.892996 4.902591 1.412815 2.520346 14 C 2.864955 3.021503 5.905468 2.453584 3.875016 15 C 3.734683 3.828628 5.624743 2.981236 5.095796 16 C 1.753646 4.248644 7.199800 2.958915 4.298302 17 C 1.727156 6.367811 9.582313 5.023597 5.969673 18 C 2.557795 6.385118 8.839272 4.121269 5.392989 19 C 8.221310 11.630085 12.338622 8.034458 9.239258 20 C 4.002159 7.673651 9.544343 4.799469 6.108528 21 C 4.720842 8.771557 10.908367 6.129592 7.113439 22 C 6.098262 10.000282 11.710593 7.017483 8.025968 23 C 6.793962 10.268659 11.294108 6.819310 8.068909 24 C 6.323047 9.353003 9.982341 5.652852 7.196797 25 C 5.005198 8.029448 9.038156 4.513255 6.169307 26 C 5.298899 2.384416 3.638252 2.369681 3.044401 27 C 6.463016 3.637004 2.356258 2.662905 3.697673 28 C 7.630502 4.090133 1.351893 4.051209 4.716340 29 C 7.874036 3.629506 2.360155 4.967566 5.187901 30 C 6.954826 2.352816 3.620617 4.816905 4.742489 31 C 5.635246 1.364587 4.077699 3.700456 3.706226 32 H 8.052631 6.951856 6.890885 4.829825 3.135949 33 H 6.819573 3.452006 5.160444 4.357149 2.140677 34 H 4.157765 4.802547 5.762087 0.977713 3.252662 35 H 2.853647 2.304363 6.251880 3.369037 4.138943 36 H 2.458825 7.277033 10.661114 6.086761 6.891763 37 H 4.443408 8.784207 11.437909 6.634282 7.367793 38 H 6.793158 10.863325 12.760664 8.040145 8.877347 39 H 7.147693 9.789911 9.819429 5.833002 7.517084 40 H 4.950531 7.408077 8.025610 3.658246 5.663182 41 H 6.608292 4.527044 2.592688 2.266843 3.815548 42 H 8.905956 4.517215 2.601567 6.011145 6.156459 43 H 7.389454 2.561086 4.520767 5.784943 5.467298 44 H 4.174326 2.322401 6.180027 3.373764 2.076537 45 H 3.529655 3.851921 6.799477 2.736347 2.047901 46 H 4.236020 4.669885 5.498455 2.648459 5.227076 47 H 3.475535 4.409975 6.601254 3.963085 5.996820 48 H 4.625315 3.488964 4.910818 3.383157 5.302969 6 7 8 9 10 6 N 0.000000 7 N 2.270826 0.000000 8 N 4.491765 6.496194 0.000000 9 N 9.252514 11.364203 7.656289 0.000000 10 C 1.324919 1.363702 5.795314 10.044872 0.000000 11 C 2.214362 1.324910 5.724848 11.426028 2.094740 12 C 2.449732 3.619801 3.403875 10.098487 3.490098 13 C 3.322482 4.458285 3.000696 10.064485 4.327135 14 C 4.641319 5.945855 2.488705 10.085375 5.769898 15 C 5.782310 7.002607 3.189850 10.402412 6.841405 16 C 4.749561 6.478209 1.305657 8.919706 6.027947 17 C 6.084247 8.091977 2.313685 7.780039 7.401424 18 C 5.300068 7.432406 1.386282 6.881170 6.611714 19 C 8.318454 10.485776 6.509406 1.164059 9.194384 20 C 5.692418 7.940634 2.472604 5.407417 6.924389 21 C 6.617155 8.873965 3.747201 4.842582 7.802537 22 C 7.343185 9.602621 4.894778 3.517695 8.423988 23 C 7.262166 9.490966 5.109298 2.596318 8.254972 24 C 6.425894 8.620406 4.265994 3.519457 7.424381 25 C 5.589591 7.808306 2.881782 4.845007 6.719255 26 C 4.055742 4.430631 4.463478 11.409674 4.700996 27 C 4.435935 4.562730 5.227766 11.588725 4.839615 28 C 5.524650 5.146741 6.578027 12.908798 5.692110 29 C 6.217484 5.594152 7.251876 13.997626 6.361194 30 C 5.953473 5.482481 6.727260 13.860704 6.256004 31 C 4.940809 4.918773 5.398176 12.632984 5.474135 32 H 2.103555 2.154954 6.416784 9.759226 1.081486 33 H 3.243496 2.150197 6.219405 12.367833 3.153792 34 H 3.257898 5.069456 1.960790 8.207272 4.413097 35 H 5.115810 6.170638 3.328993 10.978969 6.179064 36 H 6.953483 8.976873 3.356832 7.734285 8.253007 37 H 6.989871 9.194363 4.087968 5.644860 8.195832 38 H 8.177584 10.414519 5.852705 3.499388 9.225539 39 H 6.675649 8.765976 4.903856 3.502964 7.558381 40 H 5.166493 7.287994 2.534158 5.657286 6.276777 41 H 4.228640 4.635281 4.978285 10.789608 4.648790 42 H 7.164957 6.321455 8.324471 15.000792 7.187247 43 H 6.746965 6.142479 7.483588 14.768889 7.018750 44 H 3.277397 3.968178 4.107315 11.024074 4.132694 45 H 2.535670 4.196438 2.790244 9.268639 3.762819 46 H 5.687133 7.043882 3.015952 9.683696 6.734178 47 H 6.678586 7.986062 3.477768 10.571440 7.798035 48 H 6.129359 7.019386 4.199115 11.370224 7.048626 11 12 13 14 15 11 C 0.000000 12 C 2.538965 0.000000 13 C 3.426238 1.563076 0.000000 14 C 4.839646 2.560429 1.576643 0.000000 15 C 5.955040 3.943737 2.581660 1.543000 0.000000 16 C 5.494370 2.990903 2.542631 1.510832 2.493527 17 C 7.261093 4.824227 4.853295 3.934836 4.694989 18 C 6.732993 4.423390 4.308079 3.689691 4.370030 19 C 10.461928 9.020271 8.979716 8.952991 9.300011 20 C 7.455167 5.406336 5.323025 4.954545 5.503718 21 C 8.450622 6.459910 6.576303 6.172991 6.796826 22 C 9.335208 7.541044 7.644717 7.373201 7.915238 23 C 9.339547 7.728676 7.677703 7.573316 7.968061 24 C 8.447520 6.873338 6.637548 6.622666 6.903612 25 C 7.465240 5.671239 5.379110 5.257754 5.591180 26 C 3.363785 2.533352 1.531972 2.554479 3.018546 27 C 3.803851 3.607202 2.546751 3.642395 3.686850 28 C 4.470426 4.749689 3.823033 4.790438 4.678269 29 C 4.767828 5.110320 4.368946 5.147437 5.117929 30 C 4.418313 4.416986 3.863431 4.443590 4.657449 31 C 3.717399 3.128003 2.571964 3.144824 3.636057 32 H 3.138526 4.477090 5.251035 6.673113 7.691526 33 H 1.080547 2.874764 3.636413 4.919989 5.984819 34 H 4.428837 2.671638 1.936096 2.499133 3.104802 35 H 4.944514 2.752072 2.175205 1.092636 2.158390 36 H 8.175212 5.781274 5.911585 4.970532 5.693262 37 H 8.692370 6.617961 6.870850 6.340909 7.073415 38 H 10.172907 8.404898 8.607818 8.304310 8.892446 39 H 8.694657 7.323464 6.973285 7.095655 7.244852 40 H 6.912936 5.176333 4.657712 4.632786 4.822737 41 H 4.095732 3.850355 2.741599 3.885195 3.842423 42 H 5.598935 6.158143 5.452426 6.197548 6.080318 43 H 5.053351 5.094369 4.710338 5.115800 5.367247 44 H 2.728169 1.090598 2.193997 2.825493 4.245273 45 H 3.307481 1.090204 2.184581 2.744841 4.199928 46 H 6.145516 4.252106 2.805889 2.178259 1.092088 47 H 6.900928 4.734089 3.531662 2.178263 1.093110 48 H 5.943044 4.266729 2.848592 2.182949 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446623 0.000000 18 C 2.240321 1.373154 0.000000 19 C 7.765057 6.629779 5.717118 0.000000 20 C 3.609849 2.541790 1.473840 4.243361 0.000000 21 C 4.741145 3.036165 2.509906 3.727221 1.406598 22 C 5.999460 4.417012 3.784516 2.459010 2.431236 23 C 6.349332 5.222574 4.284867 1.432260 2.811101 24 C 5.560740 4.957460 3.775611 2.459584 2.431183 25 C 4.174111 3.774958 2.495434 3.728720 1.405860 26 C 3.890186 6.287372 5.799797 10.353076 6.810894 27 C 4.902586 7.284087 6.604127 10.597027 7.425403 28 C 6.157434 8.576387 7.957542 11.937285 8.807136 29 C 6.608839 9.035045 8.603492 12.986422 9.604038 30 C 5.900508 8.259625 8.009958 12.798756 9.145800 31 C 4.557069 6.896631 6.654444 11.550810 7.812995 32 H 6.813918 8.004898 7.126764 9.001686 7.231134 33 H 5.774347 7.670258 7.277708 11.373726 8.147339 34 H 2.464741 4.231036 3.215684 7.145223 3.823083 35 H 2.122964 4.278789 4.347014 9.832936 5.719947 36 H 3.504981 1.079762 2.215342 6.623890 2.944300 37 H 4.849089 2.747076 2.735168 4.591391 2.165413 38 H 6.886996 5.078582 4.657245 2.680439 3.413714 39 H 6.200234 5.896164 4.644257 2.681810 3.413598 40 H 3.794760 4.047204 2.696454 4.600993 2.154769 41 H 4.924589 7.188429 6.333146 9.841118 6.968463 42 H 7.672281 10.100634 9.679208 14.005117 10.674071 43 H 6.542248 8.815434 8.707095 13.688708 9.917875 44 H 3.397537 5.168715 5.038026 9.929280 6.162285 45 H 2.575464 3.963373 3.574803 8.177057 4.521050 46 H 2.783463 4.827212 4.220252 8.618602 5.118730 47 H 2.696959 4.495264 4.407342 9.460247 5.595821 48 H 3.447896 5.727340 5.427443 10.283496 6.554243 21 22 23 24 25 21 C 0.000000 22 C 1.387811 0.000000 23 C 2.418094 1.406100 0.000000 24 C 2.794242 2.431182 1.404983 0.000000 25 C 2.419280 2.794813 2.418469 1.389008 0.000000 26 C 8.091440 9.135588 9.089953 7.973409 6.759123 27 C 8.764921 9.676639 9.432022 8.202541 7.113321 28 C 10.149855 11.062928 10.795315 9.544533 8.478454 29 C 10.910394 11.922977 11.781924 10.585824 9.438549 30 C 10.386695 11.498522 11.520017 10.418422 9.182879 31 C 9.028770 10.163280 10.244690 9.194618 7.928311 32 H 8.019686 8.475726 8.202810 7.425369 6.909030 33 H 9.167791 10.137169 10.201064 9.294325 8.232444 34 H 5.159230 6.051403 5.892460 4.765153 3.574246 35 H 6.827516 8.099596 8.429975 7.566765 6.188555 36 H 2.935951 4.260326 5.288802 5.299839 4.300928 37 H 1.084561 2.134524 3.395030 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413427 3.879103 39 H 3.878658 3.413701 2.160342 1.084421 2.149992 40 H 3.401016 3.878126 3.400076 2.144024 1.083329 41 H 8.325453 9.122868 8.746889 7.465591 6.477628 42 H 11.987319 12.989354 12.819944 11.603479 10.477580 43 H 11.112231 12.276318 12.381241 11.325795 10.057541 44 H 7.137621 8.297743 8.607903 7.820595 6.580373 45 H 5.474200 6.574544 6.867427 6.135379 4.941915 46 H 6.477275 7.467146 7.349843 6.190026 4.958029 47 H 6.793951 7.952881 8.113515 7.147533 5.833654 48 H 7.861921 8.968259 8.973463 7.858487 6.573326 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389224 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452944 2.794302 2.386958 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400021 1.387990 32 H 5.668108 5.668101 6.494360 7.253714 7.254645 33 H 3.222757 3.760215 4.177616 4.167168 3.677555 34 H 3.211113 3.627723 5.015558 5.902032 5.658474 35 H 2.778206 4.058062 5.016417 5.075913 4.121548 36 H 7.340447 8.359323 9.646235 10.073933 9.253803 37 H 8.396741 9.210267 10.581512 11.228694 10.581241 38 H 10.115207 10.701825 12.090297 12.920824 12.450132 39 H 8.191852 8.236981 9.526350 10.660216 10.634179 40 H 5.936469 6.174405 7.517629 8.527249 8.363748 41 H 2.151892 1.081700 2.148230 3.409453 3.875860 42 H 3.920585 3.412100 2.150666 1.083772 2.168044 43 H 3.418990 3.877757 3.385159 2.168057 1.084036 44 H 2.755794 4.010504 4.951688 5.010476 4.072199 45 H 3.476075 4.509612 5.736617 6.161269 5.452694 46 H 3.342634 3.675431 4.754657 5.459832 5.241318 47 H 4.028251 4.749411 5.661028 5.982875 5.427294 48 H 2.688410 3.216311 3.951584 4.259313 3.868848 31 32 33 34 35 31 C 0.000000 32 H 6.510236 0.000000 33 H 3.166449 4.168304 0.000000 34 H 4.453937 5.042739 5.011323 0.000000 35 H 2.849764 7.157187 4.820017 3.499918 0.000000 36 H 7.893357 8.808194 8.587916 5.272225 5.222114 37 H 9.201135 8.478950 9.342983 5.691391 6.843103 38 H 11.099124 9.236093 10.977143 7.076023 8.968512 39 H 9.486283 7.470618 9.568486 5.042929 8.102236 40 H 7.167623 6.531536 7.644612 2.781396 5.646560 41 H 3.373381 5.334793 4.315769 3.190512 4.540002 42 H 3.394406 8.036094 4.931894 6.955334 6.082557 43 H 2.138413 8.038521 4.167492 6.578487 4.591667 44 H 2.823942 5.170998 2.687083 3.653154 2.573108 45 H 4.121288 4.614720 3.794123 2.565358 3.034666 46 H 4.265055 7.477762 6.328333 2.686715 3.066682 47 H 4.448888 8.646097 6.897717 3.914240 2.517367 48 H 3.085092 7.941741 5.816264 3.777045 2.478525 36 37 38 39 40 36 H 0.000000 37 H 2.312780 0.000000 38 H 4.718440 2.458105 0.000000 39 H 6.313955 4.962959 4.309255 0.000000 40 H 4.774458 4.304686 4.962425 2.472898 0.000000 41 H 8.264939 8.880984 10.169823 7.397876 5.493297 42 H 11.135485 12.311164 13.992517 11.637131 9.546306 43 H 9.760294 11.223636 13.196559 11.594207 9.280633 44 H 6.059296 7.155107 9.108347 8.329639 6.131745 45 H 4.868655 5.583864 7.396725 6.698130 4.619597 46 H 5.837484 6.911132 8.490791 6.415599 4.082768 47 H 5.385288 6.977718 8.879613 7.567045 5.182372 48 H 6.721969 8.139700 9.955757 8.124257 5.739769 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959428 2.528263 0.000000 44 H 4.497438 6.010824 4.548033 0.000000 45 H 4.590002 7.220184 6.100632 1.771370 0.000000 46 H 3.521130 6.412934 6.073305 4.787253 4.433183 47 H 4.921439 6.895494 6.004253 4.926904 4.844358 48 H 3.581116 5.154389 4.561891 4.436022 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272013 0.0712789 0.0647891 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 3103.2263186693 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000092 0.000002 0.000010 Rot= 1.000000 0.000000 -0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 3672 3607. Iteration 1 A^-1*A deviation from unit magnitude is 7.99D-15 for 3672. Iteration 1 A^-1*A deviation from orthogonality is 3.44D-15 for 3064 2494. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 4 cycles NFock= 4 Conv=0.79D-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 0.000000266 0.000001212 0.000000545 2 9 0.000000659 0.000001137 0.000000484 3 9 -0.000000457 0.000000067 -0.000000393 4 8 -0.000000413 -0.000000250 -0.000000102 5 7 0.000000643 0.000001308 -0.000000958 6 7 0.000001628 -0.000000428 0.000000775 7 7 0.000000850 0.000000079 -0.000000502 8 7 -0.000000630 -0.000000019 0.000000643 9 7 -0.000000721 -0.000002172 -0.000001462 10 6 0.000000428 -0.000002998 0.000000684 11 6 0.000002412 -0.000000397 0.000000889 12 6 0.000000222 -0.000001290 0.000000872 13 6 0.000000637 0.000001475 -0.000000669 14 6 -0.000001329 -0.000000464 0.000000696 15 6 -0.000000367 0.000001835 0.000000427 16 6 0.000000203 0.000000609 -0.000000047 17 6 -0.000000506 0.000000781 -0.000000174 18 6 0.000000590 0.000000088 -0.000000717 19 6 0.000000198 -0.000002171 -0.000000562 20 6 -0.000000179 -0.000000464 0.000000010 21 6 -0.000000058 -0.000000467 -0.000000973 22 6 0.000000564 -0.000001283 -0.000000636 23 6 -0.000000993 -0.000001146 -0.000000821 24 6 -0.000000575 -0.000001287 -0.000000797 25 6 -0.000000655 -0.000000712 -0.000000306 26 6 -0.000000627 0.000000532 0.000000579 27 6 0.000000011 0.000000286 -0.000000565 28 6 -0.000000587 0.000000250 0.000000772 29 6 -0.000000370 0.000000931 0.000000187 30 6 0.000000465 0.000001022 0.000000346 31 6 -0.000000036 0.000001025 0.000001377 32 1 0.000001560 -0.000001199 -0.000000268 33 1 0.000000896 0.000000061 0.000000505 34 1 -0.000000050 -0.000000362 -0.000000111 35 1 -0.000000242 0.000001341 0.000000452 36 1 0.000000015 0.000000681 0.000000402 37 1 0.000000076 -0.000000285 0.000000089 38 1 0.000000091 -0.000001144 -0.000000387 39 1 -0.000000744 -0.000001606 -0.000000999 40 1 -0.000000763 -0.000000609 -0.000000746 41 1 -0.000000424 -0.000000169 -0.000000344 42 1 -0.000000344 0.000001011 0.000000292 43 1 0.000000137 0.000001569 0.000000691 44 1 0.000000847 0.000000825 0.000000329 45 1 0.000001044 0.000000235 0.000000551 46 1 -0.000001033 0.000000403 -0.000000189 47 1 -0.000001320 0.000000939 0.000000138 48 1 -0.000001018 0.000001221 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002998 RMS 0.000000844 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 0.000000980 RMS 0.000000212 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= -5.00D-11 DEPred=-8.82D-11 R= 5.67D-01 Trust test= 5.67D-01 RLast= 2.05D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00170 0.00230 0.00243 0.00338 0.00395 Eigenvalues --- 0.00799 0.00907 0.01354 0.01537 0.01562 Eigenvalues --- 0.01739 0.01827 0.01927 0.02001 0.02021 Eigenvalues --- 0.02083 0.02091 0.02117 0.02129 0.02130 Eigenvalues --- 0.02133 0.02160 0.02163 0.02166 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02233 0.02254 Eigenvalues --- 0.02314 0.02431 0.02453 0.03061 0.04369 Eigenvalues --- 0.04471 0.04771 0.05113 0.05489 0.05516 Eigenvalues --- 0.05568 0.05927 0.06519 0.06712 0.07154 Eigenvalues --- 0.07347 0.08240 0.08608 0.09750 0.12746 Eigenvalues --- 0.15498 0.15730 0.15922 0.15976 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16032 0.16149 0.16360 0.17259 0.18233 Eigenvalues --- 0.19140 0.19954 0.20699 0.22040 0.22302 Eigenvalues --- 0.22375 0.22861 0.23063 0.23328 0.23627 Eigenvalues --- 0.23923 0.24191 0.24722 0.24832 0.24994 Eigenvalues --- 0.25028 0.25068 0.25305 0.25777 0.26830 Eigenvalues --- 0.27019 0.28340 0.28673 0.29264 0.30379 Eigenvalues --- 0.31955 0.32344 0.33976 0.34378 0.34492 Eigenvalues --- 0.34618 0.34841 0.34945 0.35341 0.35354 Eigenvalues --- 0.35392 0.35408 0.35468 0.35472 0.35499 Eigenvalues --- 0.35704 0.35878 0.35989 0.36312 0.36907 Eigenvalues --- 0.37486 0.38973 0.40961 0.41208 0.41889 Eigenvalues --- 0.42444 0.43461 0.44791 0.45183 0.45735 Eigenvalues --- 0.46029 0.46253 0.46495 0.47088 0.47377 Eigenvalues --- 0.47521 0.48437 0.48735 0.50105 0.51196 Eigenvalues --- 0.51485 0.52321 0.53919 0.54661 0.60606 Eigenvalues --- 0.63443 0.64074 1.26191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.06422011D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.26285 -0.14824 -0.23550 0.07736 0.04353 Iteration 1 RMS(Cart)= 0.00002608 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57870 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57702 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95379 0.00000 0.00000 0.00000 0.00000 2.95379 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97942 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91585 0.00000 0.00000 0.00000 0.00000 2.91585 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78515 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65809 0.00000 0.00000 0.00000 0.00000 2.65809 R34 2.65669 0.00000 0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.574901D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.978005 7.974210 6.702272 2 9 0 -2.003598 10.818839 2.785178 3 9 0 2.377390 9.356596 -0.093090 4 8 0 1.104306 8.430141 4.457676 5 7 0 1.122468 11.237016 5.083706 6 7 0 2.148475 10.961301 5.935456 7 7 0 2.686639 12.699821 4.577302 8 7 0 -0.488733 7.369759 6.502953 9 7 0 3.757899 4.173568 12.013782 10 6 0 3.055042 11.863414 5.589423 11 6 0 1.466708 12.272552 4.286451 12 6 0 -0.098509 10.448741 5.105084 13 6 0 -0.044206 9.199788 4.166801 14 6 0 -1.346059 8.335222 4.375389 15 6 0 -1.366493 7.102225 3.447947 16 6 0 -1.469269 7.886373 5.812737 17 6 0 -2.190480 7.267079 8.067129 18 6 0 -0.869120 7.017933 7.788760 19 6 0 2.976153 4.657944 11.300139 20 6 0 0.119875 6.419330 8.702965 21 6 0 -0.123022 6.335097 10.085869 22 6 0 0.806301 5.757160 10.939315 23 6 0 2.013033 5.253013 10.422836 24 6 0 2.270850 5.338870 9.044381 25 6 0 1.332027 5.916187 8.199005 26 6 0 0.073125 9.649835 2.707134 27 6 0 1.187296 9.292128 1.939512 28 6 0 1.288488 9.719090 0.621405 29 6 0 0.316217 10.501530 0.011896 30 6 0 -0.799847 10.866280 0.764169 31 6 0 -0.898194 10.438870 2.081046 32 1 0 4.012306 11.924377 6.088963 33 1 0 0.807948 12.677408 3.531661 34 1 0 0.943075 7.997881 5.319696 35 1 0 -2.206648 8.966006 4.140122 36 1 0 -2.741137 7.060286 8.972612 37 1 0 -1.038421 6.739014 10.504400 38 1 0 0.609201 5.700435 12.004055 39 1 0 3.201116 4.951297 8.643930 40 1 0 1.529853 5.974372 7.135482 41 1 0 1.967514 8.683931 2.377042 42 1 0 0.431845 10.814402 -1.019271 43 1 0 -1.592279 11.475089 0.344006 44 1 0 -0.933243 11.093534 4.827835 45 1 0 -0.236604 10.124363 6.136711 46 1 0 -0.483647 6.482936 3.620341 47 1 0 -2.258451 6.499695 3.638361 48 1 0 -1.378547 7.408075 2.399382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938118 0.000000 3 F 8.761746 5.442025 0.000000 4 O 4.680956 4.261713 4.815447 0.000000 5 N 5.484482 3.902614 5.648896 2.875898 0.000000 6 N 5.982601 5.213853 6.242664 3.111414 1.361685 7 N 7.676919 5.361728 5.751987 4.555026 2.200653 8 N 2.569351 5.292714 7.461230 2.800953 4.423336 9 N 9.382400 12.748397 13.241825 9.069438 10.240300 10 C 7.263745 5.877479 6.247744 4.107747 2.093553 11 C 6.638329 4.050941 5.339712 3.863260 1.351463 12 C 4.118957 3.024616 5.860365 2.437345 1.453485 13 C 4.066673 2.892996 4.902590 1.412815 2.520345 14 C 2.864953 3.021504 5.905471 2.453584 3.875016 15 C 3.734697 3.828627 5.624748 2.981235 5.095795 16 C 1.753645 4.248644 7.199801 2.958913 4.298301 17 C 1.727156 6.367805 9.582311 5.023592 5.969659 18 C 2.557796 6.385121 8.839272 4.121270 5.392995 19 C 8.221314 11.630096 12.338619 8.034462 9.239284 20 C 4.002160 7.673658 9.544343 4.799473 6.108545 21 C 4.720842 8.771580 10.908379 6.129609 7.113486 22 C 6.098263 10.000304 11.710603 7.017498 8.026016 23 C 6.793965 10.268669 11.294107 6.819315 8.068934 24 C 6.323051 9.352999 9.982327 5.652844 7.196794 25 C 5.005202 8.029441 9.038143 4.513243 6.169297 26 C 5.298890 2.384415 3.638253 2.369681 3.044398 27 C 6.463011 3.637004 2.356258 2.662904 3.697668 28 C 7.630498 4.090133 1.351892 4.051208 4.716333 29 C 7.874032 3.629506 2.360155 4.967565 5.187894 30 C 6.954819 2.352816 3.620617 4.816905 4.742483 31 C 5.635237 1.364586 4.077699 3.700455 3.706222 32 H 8.052603 6.951856 6.890881 4.829829 3.135948 33 H 6.819552 3.452000 5.160403 4.357133 2.140677 34 H 4.157758 4.802548 5.762084 0.977713 3.252671 35 H 2.853640 2.304364 6.251883 3.369037 4.138943 36 H 2.458823 7.277021 10.661112 6.086755 6.891742 37 H 4.443408 8.784244 11.437933 6.634310 7.367862 38 H 6.793159 10.863355 12.760679 8.040166 8.877410 39 H 7.147698 9.789897 9.819405 5.832983 7.517063 40 H 4.950536 7.408055 8.025585 3.658214 5.663141 41 H 6.608288 4.527045 2.592687 2.266843 3.815545 42 H 8.905952 4.517215 2.601568 6.011144 6.156451 43 H 7.389448 2.561087 4.520767 5.784943 5.467293 44 H 4.174296 2.322405 6.180028 3.373764 2.076537 45 H 3.529631 3.851927 6.799474 2.736345 2.047899 46 H 4.236037 4.669883 5.498457 2.648459 5.227076 47 H 3.475558 4.409975 6.601260 3.963084 5.996820 48 H 4.625325 3.488959 4.910826 3.383157 5.302967 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491781 6.496205 0.000000 9 N 9.252546 11.364234 7.656289 0.000000 10 C 1.324919 1.363703 5.795326 10.044906 0.000000 11 C 2.214363 1.324909 5.724858 11.426055 2.094739 12 C 2.449729 3.619802 3.403886 10.098504 3.490095 13 C 3.322487 4.458280 3.000702 10.064492 4.327134 14 C 4.641323 5.945852 2.488705 10.085375 5.769897 15 C 5.782316 7.002600 3.189843 10.402402 6.841404 16 C 4.749560 6.478206 1.305657 8.919707 6.027944 17 C 6.084228 8.091963 2.313684 7.780044 7.401407 18 C 5.300072 7.432411 1.386282 6.881172 6.611718 19 C 8.318485 10.485807 6.509407 1.164059 9.194417 20 C 5.692436 7.940651 2.472604 5.407419 6.924406 21 C 6.617204 8.874020 3.747207 4.842582 7.802590 22 C 7.343236 9.602677 4.894782 3.517695 8.424044 23 C 7.262195 9.490994 5.109298 2.596319 8.255002 24 C 6.425895 8.620399 4.265990 3.519458 7.424376 25 C 5.589581 7.808291 2.881776 4.845008 6.719242 26 C 4.055747 4.430621 4.463482 11.409678 4.700994 27 C 4.435941 4.562712 5.227768 11.588726 4.839611 28 C 5.524655 5.146718 6.578029 12.908798 5.692103 29 C 6.217486 5.594133 7.251880 13.997627 6.361187 30 C 5.953474 5.482467 6.727265 13.860709 6.255999 31 C 4.940810 4.918763 5.398181 12.632991 5.474131 32 H 2.103555 2.154953 6.416796 9.759264 1.081486 33 H 3.243496 2.150197 6.219412 12.367857 3.153791 34 H 3.257915 5.069458 1.960793 8.207277 4.413106 35 H 5.115811 6.170637 3.328995 10.978971 6.179063 36 H 6.953456 8.976852 3.356831 7.734295 8.252981 37 H 6.989941 9.194444 4.087980 5.644859 8.195909 38 H 8.177651 10.414597 5.852712 3.499388 9.225614 39 H 6.675630 8.765944 4.903848 3.502966 7.558354 40 H 5.166451 7.287942 2.534144 5.657287 6.276728 41 H 4.228650 4.635263 4.978286 10.789607 4.648787 42 H 7.164959 6.321435 8.324474 15.000793 7.187240 43 H 6.746965 6.142468 7.483593 14.768896 7.018745 44 H 3.277392 3.968182 4.107323 11.024091 4.132692 45 H 2.535660 4.196438 2.790259 9.268656 3.762812 46 H 5.687142 7.043873 3.015946 9.683684 6.734177 47 H 6.678591 7.986056 3.477758 10.571424 7.798034 48 H 6.129365 7.019377 4.199110 11.370215 7.048625 11 12 13 14 15 11 C 0.000000 12 C 2.538966 0.000000 13 C 3.426231 1.563076 0.000000 14 C 4.839643 2.560430 1.576644 0.000000 15 C 5.955031 3.943737 2.581659 1.542999 0.000000 16 C 5.494367 2.990900 2.542630 1.510832 2.493528 17 C 7.261082 4.824212 4.853289 3.934834 4.694995 18 C 6.732999 4.423392 4.308081 3.689691 4.370029 19 C 10.461955 9.020288 8.979723 8.952992 9.300001 20 C 7.455183 5.406347 5.323030 4.954545 5.503713 21 C 8.450672 6.459945 6.576324 6.172998 6.796817 22 C 9.335259 7.541078 7.644736 7.373206 7.915228 23 C 9.339572 7.728692 7.677710 7.573316 7.968052 24 C 8.447514 6.873333 6.637542 6.622661 6.903606 25 C 7.465226 5.671228 5.379100 5.257748 5.591176 26 C 3.363772 2.533352 1.531972 2.554480 3.018546 27 C 3.803830 3.607200 2.546751 3.642397 3.686853 28 C 4.470402 4.749688 3.823033 4.790441 4.678273 29 C 4.767806 5.110319 4.368945 5.147439 5.117933 30 C 4.418297 4.416986 3.863431 4.443593 4.657452 31 C 3.717387 3.128003 2.571963 3.144826 3.636058 32 H 3.138525 4.477088 5.251036 6.673114 7.691527 33 H 1.080547 2.874766 3.636401 4.919980 5.984803 34 H 4.428837 2.671643 1.936097 2.499130 3.104795 35 H 4.944512 2.752073 2.175206 1.092636 2.158390 36 H 8.175193 5.781253 5.911575 4.970529 5.693271 37 H 8.692446 6.618015 6.870883 6.340923 7.073408 38 H 10.172977 8.404943 8.607843 8.304318 8.892434 39 H 8.694629 7.323445 6.973269 7.095646 7.244846 40 H 6.912889 5.176297 4.657685 4.632774 4.822737 41 H 4.095712 3.850354 2.741599 3.885197 3.842425 42 H 5.598914 6.158142 5.452426 6.197551 6.080321 43 H 5.053338 5.094370 4.710338 5.115803 5.367249 44 H 2.728176 1.090598 2.193997 2.825493 4.245273 45 H 3.307484 1.090204 2.184582 2.744845 4.199931 46 H 6.145506 4.252106 2.805889 2.178259 1.092088 47 H 6.900921 4.734089 3.531662 2.178262 1.093110 48 H 5.943033 4.266728 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373155 0.000000 19 C 7.765058 6.629784 5.717120 0.000000 20 C 3.609850 2.541791 1.473841 4.243362 0.000000 21 C 4.741150 3.036162 2.509908 3.727222 1.406598 22 C 5.999464 4.417012 3.784518 2.459010 2.431236 23 C 6.349333 5.222579 4.284869 1.432260 2.811103 24 C 5.560737 4.957466 3.775612 2.459585 2.431183 25 C 4.174108 3.774964 2.495435 3.728721 1.405860 26 C 3.890186 6.287367 5.799798 10.353081 6.810898 27 C 4.902586 7.284084 6.604128 10.597029 7.425405 28 C 6.157435 8.576385 7.957544 11.937285 8.807138 29 C 6.608840 9.035042 8.603493 12.986424 9.604041 30 C 5.900509 8.259621 8.009960 12.798761 9.145804 31 C 4.557069 6.896626 6.654446 11.550816 7.813000 32 H 6.813915 8.004880 7.126767 9.001723 7.231152 33 H 5.774343 7.670248 7.277713 11.373749 8.147353 34 H 2.464738 4.231032 3.215685 7.145228 3.823087 35 H 2.122964 4.278785 4.347014 9.832939 5.719948 36 H 3.504979 1.079762 2.215343 6.623899 2.944303 37 H 4.849100 2.747068 2.735171 4.591390 2.165414 38 H 6.887002 5.078580 4.657247 2.680438 3.413715 39 H 6.200229 5.896173 4.644257 2.681811 3.413598 40 H 3.794751 4.047213 2.696454 4.600993 2.154769 41 H 4.924589 7.188426 6.333146 9.841118 6.968464 42 H 7.672282 10.100631 9.679210 14.005119 10.674074 43 H 6.542249 8.815431 8.707098 13.688714 9.917881 44 H 3.397533 5.168697 5.038026 9.929296 6.162294 45 H 2.575465 3.963359 3.574807 8.177074 4.521062 46 H 2.783467 4.827223 4.220252 8.618591 5.118725 47 H 2.696961 4.495274 4.407338 9.460232 5.595812 48 H 3.447896 5.727344 5.427442 10.283487 6.554238 21 22 23 24 25 21 C 0.000000 22 C 1.387811 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431182 1.404983 0.000000 25 C 2.419279 2.794812 2.418469 1.389008 0.000000 26 C 8.091458 9.135604 9.089958 7.973401 6.759113 27 C 8.764936 9.676652 9.432023 8.202530 7.113310 28 C 10.149870 11.062940 10.795316 9.544522 8.478443 29 C 10.910410 11.922991 11.781927 10.585814 9.438538 30 C 10.386713 11.498539 11.520022 10.418414 9.182870 31 C 9.028790 10.163298 10.244697 9.194611 7.928302 32 H 8.019741 8.475785 8.202843 7.425366 6.909017 33 H 9.167838 10.137217 10.201086 9.294316 8.232428 34 H 5.159247 6.051417 5.892465 4.765145 3.574235 35 H 6.827525 8.099603 8.429977 7.566761 6.188550 36 H 2.935944 4.260325 5.288810 5.299852 4.300941 37 H 1.084561 2.134522 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878658 3.413700 2.160342 1.084421 2.149992 40 H 3.401015 3.878125 3.400076 2.144024 1.083329 41 H 8.325466 9.122879 8.746889 7.465579 6.477616 42 H 11.987334 12.989368 12.819946 11.603469 10.477569 43 H 11.112252 12.276337 12.381248 11.325788 10.057533 44 H 7.137654 8.297775 8.607918 7.820590 6.580361 45 H 5.474239 6.574580 6.867443 6.135374 4.941903 46 H 6.477265 7.467134 7.349833 6.190020 4.958028 47 H 6.793932 7.952860 8.113500 7.147527 5.833651 48 H 7.861915 8.968251 8.973456 7.858481 6.573322 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389224 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386958 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400021 1.387990 32 H 5.668109 5.668100 6.494357 7.253711 7.254641 33 H 3.222733 3.760181 4.177578 4.167132 3.677527 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778208 4.058065 5.016421 5.075917 4.121552 36 H 7.340439 8.359318 9.646231 10.073928 9.253796 37 H 8.396772 9.210294 10.581539 11.228724 10.581274 38 H 10.115230 10.701845 12.090316 12.920846 12.450158 39 H 8.191834 8.236960 9.526327 10.660195 10.634161 40 H 5.936442 6.174378 7.517604 8.527224 8.363725 41 H 2.151893 1.081700 2.148230 3.409452 3.875860 42 H 3.920585 3.412099 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385159 2.168056 1.084036 44 H 2.755796 4.010505 4.951690 5.010478 4.072201 45 H 3.476076 4.509610 5.736615 6.161269 5.452696 46 H 3.342633 3.675432 4.754658 5.459832 5.241317 47 H 4.028252 4.749415 5.661033 5.982880 5.427298 48 H 2.688410 3.216315 3.951590 4.259317 3.868849 31 32 33 34 35 31 C 0.000000 32 H 6.510234 0.000000 33 H 3.166427 4.168304 0.000000 34 H 4.453937 5.042749 5.011317 0.000000 35 H 2.849767 7.157187 4.820012 3.499917 0.000000 36 H 7.893349 8.808167 8.587899 5.272220 5.222108 37 H 9.201168 8.479028 9.343056 5.691418 6.843120 38 H 11.099150 9.236173 10.977209 7.076044 8.968523 39 H 9.486266 7.470591 9.568456 5.042912 8.102228 40 H 7.167599 6.531487 7.644564 2.781362 5.646547 41 H 3.373382 5.334794 4.315739 3.190510 4.540005 42 H 3.394406 8.036090 4.931858 6.955332 6.082561 43 H 2.138413 8.038518 4.167470 6.578487 4.591671 44 H 2.823945 5.170995 2.687093 3.653158 2.573108 45 H 4.121291 4.614711 3.794129 2.565362 3.034672 46 H 4.265055 7.477765 6.328315 2.686708 3.066683 47 H 4.448891 8.646098 6.897704 3.914233 2.517368 48 H 3.085092 7.941743 5.816243 3.777040 2.478523 36 37 38 39 40 36 H 0.000000 37 H 2.312754 0.000000 38 H 4.718432 2.458103 0.000000 39 H 6.313972 4.962959 4.309254 0.000000 40 H 4.774475 4.304686 4.962424 2.472897 0.000000 41 H 8.264936 8.881008 10.169841 7.397853 5.493269 42 H 11.135481 12.311193 13.992539 11.637110 9.546282 43 H 9.760287 11.223671 13.196587 11.594190 9.280611 44 H 6.059270 7.155159 9.108391 8.329621 6.131712 45 H 4.868633 5.583924 7.396773 6.698110 4.619560 46 H 5.837499 6.911123 8.490776 6.415594 4.082773 47 H 5.385303 6.977696 8.879588 7.567043 5.182380 48 H 6.721976 8.139696 9.955748 8.124251 5.739768 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528262 0.000000 44 H 4.497439 6.010826 4.548037 0.000000 45 H 4.589999 7.220184 6.100635 1.771371 0.000000 46 H 3.521131 6.412934 6.073305 4.787253 4.433186 47 H 4.921442 6.895500 6.004257 4.926904 4.844361 48 H 3.581121 5.154393 4.561891 4.436021 4.759189 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272018 0.0712788 0.0647891 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 3103.2266045979 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000049 0.000002 0.000006 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 3671. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3666 127. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 3671. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 3064 2494. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000258 0.000000971 0.000000596 2 9 0.000000717 0.000001195 0.000000578 3 9 -0.000000362 0.000000012 -0.000000480 4 8 -0.000000305 -0.000000096 -0.000000333 5 7 -0.000000124 0.000000629 -0.000000354 6 7 0.000001831 -0.000000186 -0.000000107 7 7 0.000001379 -0.000000276 0.000000111 8 7 -0.000000767 0.000000033 0.000000050 9 7 -0.000000801 -0.000002127 -0.000001537 10 6 0.000001288 -0.000002174 0.000000832 11 6 0.000001768 -0.000000875 0.000000773 12 6 0.000000312 -0.000000817 0.000000416 13 6 0.000000561 0.000001251 -0.000000209 14 6 -0.000000947 -0.000000101 0.000000691 15 6 -0.000000670 0.000001653 0.000000346 16 6 0.000000480 0.000000765 0.000000066 17 6 -0.000000582 0.000000696 0.000000186 18 6 0.000000308 0.000000273 -0.000000519 19 6 0.000000183 -0.000002205 -0.000000607 20 6 -0.000000242 -0.000000483 0.000000124 21 6 -0.000000061 -0.000000486 -0.000000679 22 6 0.000000298 -0.000001159 -0.000000714 23 6 -0.000000855 -0.000001187 -0.000000748 24 6 -0.000000677 -0.000001170 -0.000000943 25 6 -0.000000418 -0.000000869 -0.000000481 26 6 -0.000000303 0.000000538 0.000000577 27 6 0.000000045 0.000000166 -0.000000432 28 6 -0.000000819 0.000000289 0.000000802 29 6 -0.000000187 0.000001022 0.000000051 30 6 0.000000333 0.000001069 0.000000354 31 6 -0.000000292 0.000000914 0.000001159 32 1 0.000001512 -0.000001216 -0.000000247 33 1 0.000000985 0.000000183 0.000000420 34 1 -0.000000171 -0.000000382 0.000000085 35 1 -0.000000170 0.000001277 0.000000434 36 1 0.000000067 0.000000584 0.000000437 37 1 0.000000120 -0.000000266 0.000000059 38 1 0.000000049 -0.000001130 -0.000000374 39 1 -0.000000697 -0.000001624 -0.000001050 40 1 -0.000000702 -0.000000638 -0.000000726 41 1 -0.000000507 -0.000000094 -0.000000308 42 1 -0.000000335 0.000000999 0.000000306 43 1 0.000000101 0.000001566 0.000000740 44 1 0.000000718 0.000000690 0.000000384 45 1 0.000000912 0.000000188 0.000000373 46 1 -0.000001046 0.000000494 -0.000000152 47 1 -0.000001209 0.000000984 0.000000102 48 1 -0.000000976 0.000001124 -0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002205 RMS 0.000000785 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 0.000000764 RMS 0.000000159 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= -1.28D-10 DEPred=-3.57D-11 R= 3.57D+00 Trust test= 3.57D+00 RLast= 1.31D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 0 Eigenvalues --- 0.00115 0.00218 0.00230 0.00358 0.00401 Eigenvalues --- 0.00794 0.00904 0.01354 0.01517 0.01586 Eigenvalues --- 0.01739 0.01839 0.01930 0.02001 0.02021 Eigenvalues --- 0.02083 0.02091 0.02118 0.02130 0.02131 Eigenvalues --- 0.02134 0.02162 0.02164 0.02167 0.02188 Eigenvalues --- 0.02195 0.02217 0.02226 0.02243 0.02307 Eigenvalues --- 0.02326 0.02433 0.02486 0.03094 0.04421 Eigenvalues --- 0.04505 0.04819 0.05132 0.05415 0.05531 Eigenvalues --- 0.05565 0.05907 0.06516 0.06720 0.07153 Eigenvalues --- 0.07352 0.08239 0.08667 0.09719 0.12521 Eigenvalues --- 0.15028 0.15763 0.15920 0.15976 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16018 Eigenvalues --- 0.16040 0.16100 0.16321 0.17055 0.18293 Eigenvalues --- 0.19159 0.20019 0.20389 0.22006 0.22240 Eigenvalues --- 0.22334 0.22911 0.23071 0.23240 0.23766 Eigenvalues --- 0.24053 0.24430 0.24685 0.24821 0.24968 Eigenvalues --- 0.25000 0.25142 0.25324 0.25785 0.26681 Eigenvalues --- 0.27291 0.28261 0.28724 0.29348 0.29939 Eigenvalues --- 0.31956 0.33156 0.34008 0.34358 0.34505 Eigenvalues --- 0.34554 0.34843 0.34924 0.35347 0.35351 Eigenvalues --- 0.35392 0.35411 0.35458 0.35480 0.35510 Eigenvalues --- 0.35714 0.35877 0.36009 0.36190 0.36832 Eigenvalues --- 0.37931 0.39180 0.40857 0.41213 0.41907 Eigenvalues --- 0.42466 0.43455 0.44795 0.45145 0.45792 Eigenvalues --- 0.45946 0.46322 0.46361 0.47042 0.47386 Eigenvalues --- 0.47510 0.48333 0.48788 0.49909 0.51092 Eigenvalues --- 0.51766 0.52347 0.53614 0.54947 0.59712 Eigenvalues --- 0.63346 0.66802 1.26458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.16169971D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.42032 -0.05482 -0.57153 0.15470 0.05134 Iteration 1 RMS(Cart)= 0.00002959 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 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-3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.671704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977998 7.974246 6.702287 2 9 0 -2.003605 10.818833 2.785167 3 9 0 2.377389 9.356584 -0.093089 4 8 0 1.104303 8.430150 4.457679 5 7 0 1.122466 11.237020 5.083705 6 7 0 2.148459 10.961308 5.935473 7 7 0 2.686660 12.699803 4.577303 8 7 0 -0.488735 7.369762 6.502956 9 7 0 3.757905 4.173551 12.013766 10 6 0 3.055040 11.863406 5.589441 11 6 0 1.466731 12.272539 4.286438 12 6 0 -0.098516 10.448752 5.105076 13 6 0 -0.044211 9.199795 4.166800 14 6 0 -1.346063 8.335226 4.375394 15 6 0 -1.366494 7.102227 3.447955 16 6 0 -1.469269 7.886385 5.812743 17 6 0 -2.190474 7.267112 8.067143 18 6 0 -0.869119 7.017947 7.788768 19 6 0 2.976158 4.657931 11.300128 20 6 0 0.119875 6.419335 8.702968 21 6 0 -0.123040 6.335049 10.085866 22 6 0 0.806284 5.757107 10.939306 23 6 0 2.013036 5.253005 10.422829 24 6 0 2.270870 5.338913 9.044381 25 6 0 1.332046 5.916234 8.199010 26 6 0 0.073120 9.649833 2.707131 27 6 0 1.187293 9.292124 1.939512 28 6 0 1.288485 9.719079 0.621403 29 6 0 0.316213 10.501515 0.011888 30 6 0 -0.799852 10.866265 0.764158 31 6 0 -0.898200 10.438862 2.081038 32 1 0 4.012296 11.924369 6.088995 33 1 0 0.807985 12.677390 3.531632 34 1 0 0.943074 7.997890 5.319699 35 1 0 -2.206653 8.966008 4.140125 36 1 0 -2.741129 7.060335 8.972631 37 1 0 -1.038457 6.738926 10.504398 38 1 0 0.609169 5.700341 12.004042 39 1 0 3.201151 4.951374 8.643931 40 1 0 1.529885 5.974459 7.135491 41 1 0 1.967512 8.683930 2.377045 42 1 0 0.431841 10.814381 -1.019280 43 1 0 -1.592285 11.475070 0.343991 44 1 0 -0.933245 11.093547 4.827817 45 1 0 -0.236618 10.124380 6.136704 46 1 0 -0.483645 6.482942 3.620349 47 1 0 -2.258449 6.499693 3.638373 48 1 0 -1.378552 7.408075 2.399390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938112 0.000000 3 F 8.761744 5.442025 0.000000 4 O 4.680950 4.261713 4.815446 0.000000 5 N 5.484461 3.902624 5.648900 2.875892 0.000000 6 N 5.982566 5.213863 6.242685 3.111414 1.361686 7 N 7.676900 5.361752 5.751985 4.555008 2.200654 8 N 2.569351 5.292719 7.461229 2.800955 4.423339 9 N 9.382402 12.748404 13.241813 9.069437 10.240307 10 C 7.263713 5.877497 6.247761 4.107737 2.093554 11 C 6.638317 4.050964 5.339696 3.863241 1.351463 12 C 4.118941 3.024616 5.860364 2.437345 1.453486 13 C 4.066665 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021504 5.905473 2.453584 3.875016 15 C 3.734707 3.828623 5.624747 2.981235 5.095793 16 C 1.753645 4.248645 7.199800 2.958911 4.298296 17 C 1.727155 6.367803 9.582309 5.023589 5.969644 18 C 2.557796 6.385125 8.839270 4.121269 5.392991 19 C 8.221317 11.630103 12.338608 8.034462 9.239291 20 C 4.002160 7.673664 9.544340 4.799474 6.108548 21 C 4.720842 8.771605 10.908389 6.129625 7.113524 22 C 6.098264 10.000327 11.710608 7.017511 8.026051 23 C 6.793968 10.268677 11.294098 6.819315 8.068940 24 C 6.323053 9.352990 9.982304 5.652828 7.196768 25 C 5.005204 8.029429 9.038122 4.513224 6.169264 26 C 5.298885 2.384415 3.638253 2.369680 3.044403 27 C 6.463008 3.637004 2.356258 2.662903 3.697671 28 C 7.630496 4.090133 1.351892 4.051207 4.716338 29 C 7.874030 3.629506 2.360155 4.967564 5.187903 30 C 6.954816 2.352816 3.620617 4.816903 4.742494 31 C 5.635231 1.364586 4.077700 3.700454 3.706232 32 H 8.052565 6.951875 6.890908 4.829822 3.135949 33 H 6.819551 3.452026 5.160367 4.357111 2.140676 34 H 4.157753 4.802550 5.762082 0.977713 3.252667 35 H 2.853636 2.304366 6.251887 3.369038 4.138946 36 H 2.458821 7.277016 10.661110 6.086751 6.891721 37 H 4.443409 8.784286 11.437958 6.634340 7.367928 38 H 6.793159 10.863388 12.760693 8.040187 8.877464 39 H 7.147700 9.789876 9.819367 5.832954 7.517013 40 H 4.950537 7.408025 8.025547 3.658171 5.663071 41 H 6.608285 4.527045 2.592687 2.266842 3.815544 42 H 8.905951 4.517215 2.601568 6.011143 6.156461 43 H 7.389445 2.561087 4.520767 5.784942 5.467305 44 H 4.174289 2.322403 6.180020 3.373764 2.076538 45 H 3.529607 3.851923 6.799475 2.736349 2.047898 46 H 4.236050 4.669878 5.498451 2.648457 5.227071 47 H 3.475575 4.409975 6.601260 3.963083 5.996819 48 H 4.625332 3.488952 4.910828 3.383159 5.302967 6 7 8 9 10 6 N 0.000000 7 N 2.270826 0.000000 8 N 4.491774 6.496200 0.000000 9 N 9.252546 11.364221 7.656288 0.000000 10 C 1.324918 1.363703 5.795316 10.044891 0.000000 11 C 2.214362 1.324909 5.724860 11.426053 2.094739 12 C 2.449728 3.619804 3.403898 10.098521 3.490096 13 C 3.322489 4.458276 3.000707 10.064496 4.327134 14 C 4.641319 5.945852 2.488705 10.085373 5.769894 15 C 5.782313 7.002595 3.189838 10.402390 6.841399 16 C 4.749544 6.478198 1.305657 8.919707 6.027929 17 C 6.084196 8.091944 2.313684 7.780049 7.401374 18 C 5.300054 7.432399 1.386282 6.881173 6.611696 19 C 8.318483 10.485794 6.509406 1.164058 9.194402 20 C 5.692425 7.940641 2.472604 5.407420 6.924388 21 C 6.617230 8.874050 3.747213 4.842583 7.802612 22 C 7.343261 9.602704 4.894786 3.517695 8.424063 23 C 7.262191 9.490982 5.109297 2.596319 8.254986 24 C 6.425855 8.620346 4.265983 3.519459 7.424321 25 C 5.589534 7.808235 2.881767 4.845008 6.719182 26 C 4.055760 4.430626 4.463484 11.409678 4.701006 27 C 4.435958 4.562710 5.227769 11.588720 4.839623 28 C 5.524675 5.146723 6.578029 12.908790 5.692123 29 C 6.217507 5.594149 7.251881 13.997623 6.361212 30 C 5.953492 5.482491 6.727267 13.860709 6.256024 31 C 4.940825 4.918782 5.398184 12.632993 5.474150 32 H 2.103556 2.154953 6.416782 9.759242 1.081486 33 H 3.243495 2.150198 6.219418 12.367858 3.153792 34 H 3.257910 5.069441 1.960795 8.207276 4.413091 35 H 5.115809 6.170645 3.328996 10.978972 6.179065 36 H 6.953415 8.976826 3.356832 7.734304 8.252941 37 H 6.989994 9.194510 4.087993 5.644858 8.195963 38 H 8.177696 10.414648 5.852718 3.499388 9.225657 39 H 6.675568 8.765860 4.903838 3.502967 7.558269 40 H 5.166366 7.287846 2.534127 5.657288 6.276628 41 H 4.228665 4.635250 4.978286 10.789598 4.648793 42 H 7.164981 6.321453 8.324475 15.000787 7.187268 43 H 6.746984 6.142498 7.483597 14.768898 7.018774 44 H 3.277390 3.968190 4.107342 11.024114 4.132695 45 H 2.535652 4.196437 2.790273 9.268680 3.762807 46 H 5.687138 7.043860 3.015941 9.683671 6.734167 47 H 6.678586 7.986054 3.477750 10.571407 7.798028 48 H 6.129368 7.019376 4.199106 11.370205 7.048627 11 12 13 14 15 11 C 0.000000 12 C 2.538969 0.000000 13 C 3.426225 1.563076 0.000000 14 C 4.839645 2.560430 1.576645 0.000000 15 C 5.955027 3.943735 2.581658 1.542998 0.000000 16 C 5.494365 2.990900 2.542629 1.510831 2.493529 17 C 7.261073 4.824206 4.853286 3.934833 4.695000 18 C 6.732997 4.423398 4.308083 3.689691 4.370027 19 C 10.461953 9.020304 8.979728 8.952990 9.299990 20 C 7.455184 5.406360 5.323035 4.954544 5.503707 21 C 8.450711 6.459986 6.576345 6.173004 6.796808 22 C 9.335293 7.541116 7.644754 7.373211 7.915216 23 C 9.339571 7.728708 7.677714 7.573315 7.968042 24 C 8.447475 6.873323 6.637530 6.622653 6.903599 25 C 7.465184 5.671212 5.379085 5.257739 5.591173 26 C 3.363770 2.533352 1.531971 2.554481 3.018544 27 C 3.803817 3.607200 2.546751 3.642398 3.686852 28 C 4.470393 4.749686 3.823032 4.790443 4.678272 29 C 4.767808 5.110318 4.368944 5.147441 5.117930 30 C 4.418310 4.416985 3.863430 4.443594 4.657449 31 C 3.717399 3.128002 2.571962 3.144826 3.636054 32 H 3.138525 4.477088 5.251037 6.673110 7.691523 33 H 1.080547 2.874769 3.636392 4.919984 5.984797 34 H 4.428823 2.671647 1.936099 2.499131 3.104793 35 H 4.944523 2.752072 2.175207 1.092636 2.158389 36 H 8.175179 5.781241 5.911571 4.970528 5.693278 37 H 8.692518 6.618079 6.870920 6.340938 7.073400 38 H 10.173033 8.404996 8.607871 8.304325 8.892421 39 H 8.694562 7.323418 6.973245 7.095633 7.244840 40 H 6.912807 5.176251 4.657649 4.632757 4.822737 41 H 4.095690 3.850354 2.741599 3.885199 3.842425 42 H 5.598917 6.158141 5.452425 6.197552 6.080319 43 H 5.053358 5.094370 4.710338 5.115804 5.367246 44 H 2.728185 1.090599 2.193997 2.825498 4.245274 45 H 3.307486 1.090204 2.184582 2.744842 4.199928 46 H 6.145493 4.252104 2.805887 2.178259 1.092088 47 H 6.900921 4.734089 3.531662 2.178263 1.093110 48 H 5.943030 4.266726 2.848590 2.182946 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373155 0.000000 19 C 7.765058 6.629789 5.717121 0.000000 20 C 3.609849 2.541793 1.473841 4.243364 0.000000 21 C 4.741155 3.036160 2.509909 3.727222 1.406598 22 C 5.999468 4.417012 3.784519 2.459011 2.431237 23 C 6.349332 5.222583 4.284870 1.432261 2.811104 24 C 5.560732 4.957473 3.775613 2.459585 2.431184 25 C 4.174101 3.774971 2.495434 3.728722 1.405860 26 C 3.890185 6.287364 5.799799 10.353082 6.810900 27 C 4.902585 7.284082 6.604127 10.597023 7.425405 28 C 6.157434 8.576383 7.957543 11.937278 8.807137 29 C 6.608840 9.035041 8.603494 12.986421 9.604041 30 C 5.900510 8.259620 8.009962 12.798762 9.145807 31 C 4.557069 6.896624 6.654448 11.550819 7.813004 32 H 6.813897 8.004841 7.126740 9.001700 7.231127 33 H 5.774347 7.670249 7.277718 11.373751 8.147360 34 H 2.464736 4.231029 3.215685 7.145228 3.823088 35 H 2.122963 4.278782 4.347014 9.832939 5.719949 36 H 3.504979 1.079762 2.215345 6.623908 2.944307 37 H 4.849112 2.747060 2.735174 4.591389 2.165415 38 H 6.887007 5.078577 4.657248 2.680438 3.413715 39 H 6.200220 5.896181 4.644257 2.681812 3.413599 40 H 3.794740 4.047221 2.696453 4.600994 2.154768 41 H 4.924588 7.188424 6.333144 9.841110 6.968462 42 H 7.672282 10.100630 9.679210 14.005114 10.674074 43 H 6.542250 8.815430 8.707101 13.688717 9.917885 44 H 3.397542 5.168700 5.038041 9.929319 6.162314 45 H 2.575462 3.963349 3.574815 8.177098 4.521080 46 H 2.783469 4.827231 4.220253 8.618579 5.118720 47 H 2.696962 4.495281 4.407335 9.460215 5.595802 48 H 3.447896 5.727347 5.427440 10.283478 6.554234 21 22 23 24 25 21 C 0.000000 22 C 1.387811 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794241 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389009 0.000000 26 C 8.091477 9.135620 9.089959 7.973385 6.759096 27 C 8.764950 9.676663 9.432019 8.202511 7.113290 28 C 10.149883 11.062950 10.795311 9.544501 8.478422 29 C 10.910426 11.923004 11.781924 10.585796 9.438520 30 C 10.386733 11.498556 11.520023 10.418399 9.182854 31 C 9.028810 10.163316 10.244699 9.194598 7.928286 32 H 8.019756 8.475798 8.202820 7.425302 6.908950 33 H 9.167883 10.137256 10.201090 9.294282 8.232392 34 H 5.159262 6.051430 5.892465 4.765130 3.574216 35 H 6.827534 8.099611 8.429978 7.566754 6.188542 36 H 2.935936 4.260323 5.288818 5.299866 4.300954 37 H 1.084561 2.134521 3.395029 3.878573 3.407480 38 H 2.149043 1.084315 2.161293 3.413425 3.879102 39 H 3.878657 3.413699 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325477 9.122887 8.746883 7.465557 6.477595 42 H 11.987350 12.989380 12.819942 11.603450 10.477551 43 H 11.112273 12.276356 12.381252 11.325775 10.057518 44 H 7.137704 8.297822 8.607941 7.820587 6.580353 45 H 5.474286 6.574626 6.867467 6.135371 4.941892 46 H 6.477254 7.467120 7.349822 6.190015 4.958026 47 H 6.793912 7.952839 8.113485 7.147521 5.833650 48 H 7.861908 8.968242 8.973447 7.858474 6.573318 26 27 28 29 30 26 C 0.000000 27 C 1.399491 0.000000 28 C 2.414988 1.389224 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386958 1.394473 0.000000 31 C 1.399293 2.384180 2.725842 2.400022 1.387991 32 H 5.668124 5.668119 6.494384 7.253742 7.254671 33 H 3.222720 3.760152 4.177549 4.167118 3.677530 34 H 3.211113 3.627719 5.015554 5.902029 5.658473 35 H 2.778211 4.058068 5.016424 5.075921 4.121555 36 H 7.340435 8.359315 9.646228 10.073925 9.253793 37 H 8.396806 9.210323 10.581567 11.228756 10.581311 38 H 10.115255 10.701864 12.090335 12.920868 12.450184 39 H 8.191806 8.236927 9.526293 10.660163 10.634132 40 H 5.936406 6.174340 7.517566 8.527189 8.363691 41 H 2.151893 1.081700 2.148229 3.409452 3.875860 42 H 3.920586 3.412099 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755791 4.010500 4.951683 5.010470 4.072195 45 H 3.476076 4.509611 5.736615 6.161268 5.452694 46 H 3.342627 3.675426 4.754651 5.459825 5.241310 47 H 4.028251 4.749414 5.661033 5.982880 5.427298 48 H 2.688408 3.216316 3.951591 4.259315 3.868844 31 32 33 34 35 31 C 0.000000 32 H 6.510255 0.000000 33 H 3.166433 4.168304 0.000000 34 H 4.453937 5.042736 5.011303 0.000000 35 H 2.849770 7.157187 4.820027 3.499918 0.000000 36 H 7.893344 8.808118 8.587898 5.272217 5.222104 37 H 9.201206 8.479075 9.343135 5.691446 6.843139 38 H 11.099178 9.236210 10.977271 7.076063 8.968535 39 H 9.486240 7.470496 9.568394 5.042885 8.102215 40 H 7.167565 6.531382 7.644490 2.781317 5.646530 41 H 3.373382 5.334807 4.315703 3.190507 4.540008 42 H 3.394406 8.036125 4.931844 6.955331 6.082565 43 H 2.138414 8.038550 4.167484 6.578487 4.591674 44 H 2.823939 5.170997 2.687105 3.653164 2.573113 45 H 4.121288 4.614705 3.794134 2.565371 3.034665 46 H 4.265048 7.477756 6.328299 2.686705 3.066683 47 H 4.448890 8.646092 6.897706 3.914230 2.517369 48 H 3.085086 7.941747 5.816236 3.777040 2.478521 36 37 38 39 40 36 H 0.000000 37 H 2.312727 0.000000 38 H 4.718425 2.458101 0.000000 39 H 6.313989 4.962958 4.309254 0.000000 40 H 4.774492 4.304686 4.962423 2.472897 0.000000 41 H 8.264933 8.881034 10.169856 7.397817 5.493229 42 H 11.135479 12.311225 13.992561 11.637077 9.546247 43 H 9.760284 11.223710 13.196616 11.594164 9.280579 44 H 6.059268 7.155234 9.108453 8.329600 6.131674 45 H 4.868617 5.583995 7.396833 6.698092 4.619519 46 H 5.837512 6.911113 8.490760 6.415590 4.082779 47 H 5.385314 6.977673 8.879561 7.567042 5.182391 48 H 6.721981 8.139692 9.955738 8.124244 5.739766 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497435 6.010818 4.548031 0.000000 45 H 4.590002 7.220183 6.100633 1.771372 0.000000 46 H 3.521126 6.412927 6.073298 4.787254 4.433186 47 H 4.921441 6.895500 6.004257 4.926909 4.844359 48 H 3.581124 5.154391 4.561885 4.436018 4.759185 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272018 0.0712788 0.0647891 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 3103.2270126710 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000051 0.000000 0.000008 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 3679. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3182 1684. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 3679. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3686 3587. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 3 cycles NFock= 3 Conv=0.10D-07 -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 -0.000000018 0.000000976 0.000000543 2 9 0.000000514 0.000001226 0.000000712 3 9 -0.000000444 0.000000020 -0.000000406 4 8 -0.000000236 -0.000000092 -0.000000365 5 7 0.000000775 0.000000166 -0.000000242 6 7 0.000001670 -0.000000635 0.000000493 7 7 0.000001130 -0.000000823 -0.000000159 8 7 -0.000000344 0.000000041 0.000000214 9 7 -0.000000650 -0.000002203 -0.000001415 10 6 0.000001034 -0.000001530 0.000000362 11 6 0.000001244 -0.000000057 0.000000605 12 6 0.000000493 -0.000000287 0.000000255 13 6 0.000000473 0.000000603 0.000000242 14 6 -0.000000412 0.000000435 0.000000423 15 6 -0.000000952 0.000001178 0.000000116 16 6 -0.000000046 0.000000859 0.000000102 17 6 -0.000000129 0.000000624 0.000000213 18 6 -0.000000012 0.000000079 -0.000000181 19 6 0.000000038 -0.000002178 -0.000000699 20 6 -0.000000305 -0.000000414 -0.000000074 21 6 -0.000000060 -0.000000495 -0.000000522 22 6 -0.000000134 -0.000000971 -0.000000537 23 6 -0.000000616 -0.000001267 -0.000000801 24 6 -0.000000684 -0.000001162 -0.000001211 25 6 -0.000000373 -0.000000883 -0.000000539 26 6 -0.000000197 0.000000604 0.000000251 27 6 -0.000000055 0.000000146 -0.000000293 28 6 -0.000000826 0.000000476 0.000000410 29 6 -0.000000196 0.000000897 0.000000210 30 6 0.000000215 0.000001077 0.000000547 31 6 0.000000014 0.000001047 0.000000561 32 1 0.000001449 -0.000001405 -0.000000149 33 1 0.000001249 0.000000155 0.000000593 34 1 -0.000000402 -0.000000231 0.000000013 35 1 -0.000000079 0.000001252 0.000000473 36 1 0.000000130 0.000000573 0.000000334 37 1 0.000000217 -0.000000246 0.000000019 38 1 0.000000073 -0.000001108 -0.000000384 39 1 -0.000000696 -0.000001634 -0.000001047 40 1 -0.000000657 -0.000000726 -0.000000597 41 1 -0.000000523 -0.000000085 -0.000000242 42 1 -0.000000293 0.000000969 0.000000359 43 1 0.000000168 0.000001525 0.000000813 44 1 0.000000820 0.000000596 0.000000560 45 1 0.000000709 0.000000143 0.000000422 46 1 -0.000001036 0.000000561 -0.000000134 47 1 -0.000001089 0.000001146 0.000000112 48 1 -0.000000951 0.000001058 0.000000040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002203 RMS 0.000000727 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 0.000000640 RMS 0.000000093 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= -1.09D-11 DEPred=-2.67D-11 R= 4.09D-01 Trust test= 4.09D-01 RLast= 1.30D-04 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 1 ITU= 0 Eigenvalues --- 0.00165 0.00230 0.00243 0.00367 0.00402 Eigenvalues --- 0.00796 0.00904 0.01350 0.01470 0.01576 Eigenvalues --- 0.01740 0.01838 0.01940 0.02003 0.02022 Eigenvalues --- 0.02083 0.02092 0.02119 0.02130 0.02133 Eigenvalues --- 0.02138 0.02161 0.02165 0.02168 0.02188 Eigenvalues --- 0.02195 0.02216 0.02228 0.02244 0.02313 Eigenvalues --- 0.02375 0.02432 0.02542 0.03110 0.04436 Eigenvalues --- 0.04509 0.04813 0.05126 0.05316 0.05522 Eigenvalues --- 0.05576 0.05883 0.06516 0.06709 0.07148 Eigenvalues --- 0.07429 0.08239 0.08526 0.09676 0.12081 Eigenvalues --- 0.14277 0.15765 0.15897 0.15976 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16009 0.16010 Eigenvalues --- 0.16019 0.16085 0.16286 0.16965 0.18307 Eigenvalues --- 0.19167 0.19683 0.20439 0.21972 0.22175 Eigenvalues --- 0.22477 0.22921 0.23058 0.23107 0.23731 Eigenvalues --- 0.24096 0.24269 0.24688 0.24815 0.24978 Eigenvalues --- 0.24998 0.25144 0.25331 0.25772 0.26437 Eigenvalues --- 0.27235 0.28109 0.28856 0.29297 0.29681 Eigenvalues --- 0.31955 0.33380 0.34072 0.34324 0.34503 Eigenvalues --- 0.34523 0.34850 0.34922 0.35340 0.35349 Eigenvalues --- 0.35389 0.35420 0.35438 0.35483 0.35530 Eigenvalues --- 0.35732 0.35855 0.36027 0.36069 0.36797 Eigenvalues --- 0.37804 0.38886 0.40584 0.41292 0.41859 Eigenvalues --- 0.42516 0.43446 0.44788 0.45143 0.45692 Eigenvalues --- 0.45803 0.46275 0.46378 0.46966 0.47282 Eigenvalues --- 0.47492 0.48393 0.48790 0.49746 0.51195 Eigenvalues --- 0.51805 0.52291 0.52999 0.54684 0.58148 Eigenvalues --- 0.63182 0.66370 1.25907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-4.55731934D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.69022 0.53540 -0.31521 -0.08517 0.17475 Iteration 1 RMS(Cart)= 0.00001943 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95379 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65809 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 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0.00000 0.00000 0.01489 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00000 0.00000 -3.13344 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D102 0.01135 0.00000 0.00000 0.00000 0.00000 0.01135 D103 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D104 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D105 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D106 3.12948 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.083163D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977994 7.974247 6.702285 2 9 0 -2.003605 10.818827 2.785167 3 9 0 2.377395 9.356596 -0.093087 4 8 0 1.104307 8.430151 4.457680 5 7 0 1.122459 11.237025 5.083705 6 7 0 2.148458 10.961313 5.935468 7 7 0 2.686644 12.699817 4.577304 8 7 0 -0.488733 7.369757 6.502954 9 7 0 3.757897 4.173539 12.013767 10 6 0 3.055032 11.863416 5.589436 11 6 0 1.466714 12.272551 4.286444 12 6 0 -0.098519 10.448749 5.105078 13 6 0 -0.044208 9.199793 4.166800 14 6 0 -1.346059 8.335220 4.375391 15 6 0 -1.366484 7.102222 3.447954 16 6 0 -1.469266 7.886382 5.812741 17 6 0 -2.190471 7.267114 8.067143 18 6 0 -0.869116 7.017946 7.788766 19 6 0 2.976153 4.657922 11.300129 20 6 0 0.119876 6.419333 8.702968 21 6 0 -0.123026 6.335080 10.085869 22 6 0 0.806297 5.757136 10.939311 23 6 0 2.013032 5.252999 10.422829 24 6 0 2.270853 5.338875 9.044377 25 6 0 1.332031 5.916199 8.199005 26 6 0 0.073123 9.649834 2.707132 27 6 0 1.187298 9.292130 1.939513 28 6 0 1.288490 9.719087 0.621405 29 6 0 0.316216 10.501520 0.011890 30 6 0 -0.799851 10.866266 0.764160 31 6 0 -0.898199 10.438861 2.081039 32 1 0 4.012292 11.924382 6.088984 33 1 0 0.807962 12.677403 3.531644 34 1 0 0.943077 7.997890 5.319700 35 1 0 -2.206650 8.966001 4.140120 36 1 0 -2.741125 7.060338 8.972631 37 1 0 -1.038428 6.738986 10.504404 38 1 0 0.609193 5.700395 12.004050 39 1 0 3.201122 4.951309 8.643924 40 1 0 1.529859 5.974400 7.135483 41 1 0 1.967518 8.683938 2.377046 42 1 0 0.431844 10.814388 -1.019277 43 1 0 -1.592286 11.475068 0.343993 44 1 0 -0.933251 11.093539 4.827820 45 1 0 -0.236617 10.124376 6.136706 46 1 0 -0.483633 6.482940 3.620349 47 1 0 -2.258437 6.499683 3.638370 48 1 0 -1.378542 7.408068 2.399388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761745 5.442024 0.000000 4 O 4.680949 4.261713 4.815448 0.000000 5 N 5.484454 3.902621 5.648899 2.875896 0.000000 6 N 5.982564 5.213859 6.242676 3.111412 1.361687 7 N 7.676893 5.361745 5.751983 4.555013 2.200654 8 N 2.569351 5.292718 7.461232 2.800956 4.423343 9 N 9.382401 12.748405 13.241820 9.069440 10.240319 10 C 7.263710 5.877492 6.247752 4.107737 2.093554 11 C 6.638308 4.050958 5.339703 3.863249 1.351462 12 C 4.118933 3.024616 5.860364 2.437345 1.453486 13 C 4.066663 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021504 5.905474 2.453585 3.875017 15 C 3.734711 3.828625 5.624749 2.981233 5.095794 16 C 1.753645 4.248643 7.199801 2.958911 4.298295 17 C 1.727155 6.367798 9.582311 5.023588 5.969639 18 C 2.557795 6.385121 8.839272 4.121269 5.392991 19 C 8.221316 11.630104 12.338615 8.034465 9.239302 20 C 4.002160 7.673662 9.544343 4.799475 6.108550 21 C 4.720842 8.771592 10.908383 6.129615 7.113504 22 C 6.098264 10.000317 11.710605 7.017503 8.026036 23 C 6.793966 10.268676 11.294103 6.819317 8.068948 24 C 6.323051 9.352999 9.982318 5.652840 7.196798 25 C 5.005202 8.029438 9.038136 4.513239 6.169295 26 C 5.298883 2.384415 3.638253 2.369680 3.044401 27 C 6.463008 3.637004 2.356258 2.662904 3.697670 28 C 7.630495 4.090132 1.351893 4.051208 4.716336 29 C 7.874028 3.629506 2.360155 4.967565 5.187900 30 C 6.954812 2.352816 3.620617 4.816904 4.742490 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052565 6.951869 6.890893 4.829821 3.135950 33 H 6.819539 3.452020 5.160383 4.357122 2.140676 34 H 4.157752 4.802549 5.762084 0.977713 3.252671 35 H 2.853636 2.304364 6.251886 3.369038 4.138946 36 H 2.458822 7.277012 10.661112 6.086750 6.891715 37 H 4.443410 8.784264 11.437944 6.634322 7.367887 38 H 6.793160 10.863373 12.760684 8.040174 8.877437 39 H 7.147698 9.789892 9.819391 5.832976 7.517062 40 H 4.950534 7.408043 8.025571 3.658202 5.663126 41 H 6.608286 4.527045 2.592687 2.266844 3.815545 42 H 8.905949 4.517214 2.601568 6.011144 6.156458 43 H 7.389440 2.561087 4.520767 5.784942 5.467301 44 H 4.174276 2.322403 6.180022 3.373764 2.076538 45 H 3.529601 3.851925 6.799475 2.736348 2.047898 46 H 4.236055 4.669879 5.498453 2.648454 5.227071 47 H 3.475583 4.409977 6.601262 3.963082 5.996820 48 H 4.625336 3.488955 4.910830 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270826 0.000000 8 N 4.491780 6.496205 0.000000 9 N 9.252561 11.364242 7.656288 0.000000 10 C 1.324918 1.363704 5.795322 10.044913 0.000000 11 C 2.214362 1.324909 5.724864 11.426068 2.094740 12 C 2.449729 3.619804 3.403897 10.098524 3.490096 13 C 3.322487 4.458276 3.000708 10.064498 4.327132 14 C 4.641320 5.945853 2.488705 10.085373 5.769894 15 C 5.782311 7.002596 3.189836 10.402386 6.841398 16 C 4.749546 6.478198 1.305657 8.919706 6.027930 17 C 6.084196 8.091939 2.313684 7.780048 7.401373 18 C 5.300057 7.432401 1.386281 6.881173 6.611700 19 C 8.318497 10.485813 6.509406 1.164058 9.194421 20 C 5.692432 7.940647 2.472604 5.407420 6.924396 21 C 6.617212 8.874030 3.747210 4.842583 7.802594 22 C 7.343248 9.602690 4.894784 3.517696 8.424051 23 C 7.262203 9.490997 5.109297 2.596319 8.255003 24 C 6.425893 8.620388 4.265985 3.519459 7.424365 25 C 5.589573 7.808276 2.881770 4.845008 6.719224 26 C 4.055754 4.430623 4.463485 11.409681 4.701000 27 C 4.435950 4.562709 5.227771 11.588725 4.839616 28 C 5.524666 5.146719 6.578031 12.908795 5.692113 29 C 6.217499 5.594143 7.251882 13.997627 6.361202 30 C 5.953485 5.482483 6.727267 13.860712 6.256015 31 C 4.940819 4.918776 5.398184 12.632995 5.474143 32 H 2.103556 2.154953 6.416790 9.759269 1.081486 33 H 3.243496 2.150198 6.219422 12.367871 3.153792 34 H 3.257911 5.069447 1.960796 8.207279 4.413095 35 H 5.115810 6.170643 3.328996 10.978972 6.179064 36 H 6.953415 8.976821 3.356832 7.734301 8.252940 37 H 6.989954 9.194465 4.087987 5.644859 8.195921 38 H 8.177669 10.414618 5.852714 3.499389 9.225629 39 H 6.675626 8.765926 4.903842 3.502966 7.558337 40 H 5.166430 7.287913 2.534133 5.657288 6.276697 41 H 4.228657 4.635252 4.978289 10.789604 4.648786 42 H 7.164973 6.321446 8.324477 15.000792 7.187257 43 H 6.746977 6.142489 7.483596 14.768901 7.018764 44 H 3.277392 3.968189 4.107338 11.024116 4.132696 45 H 2.535654 4.196438 2.790273 9.268681 3.762808 46 H 5.687135 7.043861 3.015938 9.683666 6.734165 47 H 6.678586 7.986055 3.477747 10.571400 7.798028 48 H 6.129366 7.019377 4.199105 11.370201 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426228 1.563075 0.000000 14 C 4.839646 2.560430 1.576646 0.000000 15 C 5.955030 3.943734 2.581659 1.542998 0.000000 16 C 5.494364 2.990896 2.542629 1.510831 2.493530 17 C 7.261066 4.824198 4.853284 3.934833 4.695003 18 C 6.732996 4.423393 4.308082 3.689690 4.370027 19 C 10.461967 9.020307 8.979730 8.952990 9.299986 20 C 7.455187 5.406357 5.323034 4.954544 5.503705 21 C 8.450690 6.459966 6.576334 6.173000 6.796810 22 C 9.335278 7.541100 7.644746 7.373208 7.915217 23 C 9.339582 7.728709 7.677716 7.573314 7.968039 24 C 8.447510 6.873341 6.637541 6.622655 6.903591 25 C 7.465218 5.671231 5.379098 5.257742 5.591164 26 C 3.363772 2.533351 1.531971 2.554482 3.018545 27 C 3.803823 3.607200 2.546751 3.642400 3.686854 28 C 4.470397 4.749686 3.823032 4.790443 4.678274 29 C 4.767809 5.110318 4.368944 5.147442 5.117933 30 C 4.418307 4.416985 3.863430 4.443594 4.657451 31 C 3.717397 3.128002 2.571962 3.144826 3.636056 32 H 3.138525 4.477089 5.251034 6.673111 7.691521 33 H 1.080547 2.874770 3.636397 4.919986 5.984803 34 H 4.428830 2.671646 1.936099 2.499130 3.104791 35 H 4.944521 2.752073 2.175208 1.092636 2.158390 36 H 8.175171 5.781234 5.911569 4.970528 5.693282 37 H 8.692474 6.618043 6.870900 6.340930 7.073405 38 H 10.173004 8.404971 8.607857 8.304321 8.892424 39 H 8.694618 7.323449 6.973264 7.095638 7.244829 40 H 6.912866 5.176288 4.657674 4.632762 4.822723 41 H 4.095699 3.850354 2.741600 3.885201 3.842426 42 H 5.598917 6.158141 5.452425 6.197553 6.080322 43 H 5.053353 5.094370 4.710338 5.115804 5.367248 44 H 2.728184 1.090599 2.193996 2.825495 4.245272 45 H 3.307486 1.090204 2.184583 2.744843 4.199929 46 H 6.145497 4.252102 2.805886 2.178259 1.092088 47 H 6.900923 4.734089 3.531663 2.178263 1.093110 48 H 5.943034 4.266726 2.848591 2.182946 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240320 1.373155 0.000000 19 C 7.765058 6.629788 5.717121 0.000000 20 C 3.609849 2.541792 1.473841 4.243363 0.000000 21 C 4.741152 3.036161 2.509908 3.727223 1.406598 22 C 5.999466 4.417013 3.784519 2.459011 2.431236 23 C 6.349332 5.222581 4.284869 1.432261 2.811103 24 C 5.560733 4.957470 3.775612 2.459586 2.431184 25 C 4.174103 3.774967 2.495434 3.728722 1.405860 26 C 3.890185 6.287362 5.799798 10.353084 6.810901 27 C 4.902586 7.284082 6.604128 10.597028 7.425407 28 C 6.157434 8.576383 7.957543 11.937283 8.807138 29 C 6.608840 9.035040 8.603494 12.986425 9.604042 30 C 5.900508 8.259617 8.009960 12.798765 9.145806 31 C 4.557068 6.896621 6.654446 11.550821 7.813003 32 H 6.813900 8.004844 7.126747 9.001725 7.231139 33 H 5.774345 7.670239 7.277715 11.373763 8.147361 34 H 2.464736 4.231028 3.215684 7.145230 3.823088 35 H 2.122963 4.278782 4.347014 9.832940 5.719949 36 H 3.504979 1.079762 2.215344 6.623905 2.944305 37 H 4.849107 2.747065 2.735173 4.591390 2.165415 38 H 6.887005 5.078579 4.657248 2.680439 3.413715 39 H 6.200223 5.896177 4.644257 2.681811 3.413599 40 H 3.794743 4.047216 2.696452 4.600995 2.154768 41 H 4.924590 7.188426 6.333146 9.841115 6.968465 42 H 7.672282 10.100629 9.679210 14.005119 10.674075 43 H 6.542249 8.815427 8.707099 13.688719 9.917884 44 H 3.397535 5.168689 5.038033 9.929320 6.162309 45 H 2.575460 3.963341 3.574809 8.177099 4.521076 46 H 2.783470 4.827235 4.220253 8.618574 5.118718 47 H 2.696964 4.495286 4.407335 9.460209 5.595800 48 H 3.447897 5.727350 5.427440 10.283474 6.554232 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419279 2.794812 2.418469 1.389008 0.000000 26 C 8.091467 9.135612 9.089961 7.973397 6.759108 27 C 8.764942 9.676657 9.432023 8.202524 7.113303 28 C 10.149875 11.062944 10.795314 9.544514 8.478435 29 C 10.910418 11.922998 11.781927 10.585808 9.438532 30 C 10.386723 11.498548 11.520025 10.418410 9.182864 31 C 9.028799 10.163308 10.244700 9.194608 7.928297 32 H 8.019740 8.475789 8.202841 7.425352 6.908997 33 H 9.167861 10.137239 10.201098 9.294314 8.232423 34 H 5.159253 6.051423 5.892467 4.765141 3.574230 35 H 6.827530 8.099608 8.429978 7.566757 6.188545 36 H 2.935940 4.260325 5.288814 5.299859 4.300948 37 H 1.084561 2.134522 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878658 3.413700 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325471 9.122882 8.746887 7.465571 6.477610 42 H 11.987342 12.989374 12.819945 11.603462 10.477562 43 H 11.112262 12.276348 12.381252 11.325784 10.057528 44 H 7.137681 8.297804 8.607940 7.820601 6.580368 45 H 5.474263 6.574608 6.867466 6.135387 4.941911 46 H 6.477257 7.467122 7.349818 6.190004 4.958015 47 H 6.793918 7.952842 8.113480 7.147506 5.833635 48 H 7.861909 8.968242 8.973444 7.858468 6.573312 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668116 5.668108 6.494370 7.253729 7.254659 33 H 3.222728 3.760166 4.177563 4.167127 3.677533 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016423 5.075919 4.121553 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396787 9.210307 10.581551 11.228739 10.581291 38 H 10.115242 10.701853 12.090324 12.920856 12.450171 39 H 8.191826 8.236949 9.526315 10.660184 10.634151 40 H 5.936429 6.174365 7.517589 8.527211 8.363711 41 H 2.151893 1.081700 2.148229 3.409452 3.875860 42 H 3.920586 3.412100 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010501 4.951684 5.010472 4.072196 45 H 3.476076 4.509611 5.736615 6.161268 5.452695 46 H 3.342629 3.675428 4.754654 5.459828 5.241313 47 H 4.028254 4.749416 5.661035 5.982883 5.427301 48 H 2.688411 3.216318 3.951593 4.259318 3.868848 31 32 33 34 35 31 C 0.000000 32 H 6.510247 0.000000 33 H 3.166435 4.168304 0.000000 34 H 4.453937 5.042739 5.011311 0.000000 35 H 2.849768 7.157187 4.820025 3.499918 0.000000 36 H 7.893341 8.808121 8.587886 5.272216 5.222105 37 H 9.201186 8.479035 9.343090 5.691429 6.843131 38 H 11.099163 9.236184 10.977241 7.076051 8.968531 39 H 9.486259 7.470573 9.568445 5.042905 8.102221 40 H 7.167585 6.531456 7.644543 2.781348 5.646537 41 H 3.373382 5.334797 4.315719 3.190510 4.540008 42 H 3.394406 8.036111 4.931853 6.955332 6.082563 43 H 2.138414 8.038538 4.167483 6.578487 4.591672 44 H 2.823940 5.170999 2.687103 3.653162 2.573110 45 H 4.121289 4.614708 3.794132 2.565369 3.034669 46 H 4.265050 7.477753 6.328306 2.686702 3.066683 47 H 4.448893 8.646091 6.897710 3.914228 2.517371 48 H 3.085090 7.941743 5.816243 3.777038 2.478521 36 37 38 39 40 36 H 0.000000 37 H 2.312741 0.000000 38 H 4.718429 2.458102 0.000000 39 H 6.313981 4.962959 4.309254 0.000000 40 H 4.774482 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881019 10.169847 7.397841 5.493256 42 H 11.135478 12.311208 13.992549 11.637098 9.546268 43 H 9.760281 11.223689 13.196602 11.594181 9.280597 44 H 6.059256 7.155194 9.108426 8.329627 6.131705 45 H 4.868610 5.583955 7.396805 6.698120 4.619556 46 H 5.837515 6.911119 8.490764 6.415575 4.082760 47 H 5.385320 6.977687 8.879570 7.567021 5.182365 48 H 6.721985 8.139695 9.955740 8.124236 5.739756 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497436 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100634 1.771372 0.000000 46 H 3.521128 6.412930 6.073300 4.787251 4.433184 47 H 4.921443 6.895503 6.004260 4.926908 4.844361 48 H 3.581125 5.154395 4.561889 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2268966954 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.000016 0.000005 -0.000008 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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3676. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1338 712. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 3676. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3695 3592. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000050 0.000001052 0.000000509 2 9 0.000000411 0.000001281 0.000000768 3 9 -0.000000578 0.000000068 -0.000000296 4 8 -0.000000269 -0.000000123 -0.000000187 5 7 0.000000923 -0.000000113 0.000000353 6 7 0.000001037 -0.000000758 0.000000003 7 7 0.000001483 -0.000000634 0.000000175 8 7 -0.000000391 0.000000256 -0.000000191 9 7 -0.000000513 -0.000002274 -0.000001300 10 6 0.000001186 -0.000001121 0.000000112 11 6 0.000001020 -0.000000524 0.000000391 12 6 0.000000798 0.000000251 0.000000330 13 6 0.000000111 0.000000394 0.000000235 14 6 -0.000000268 0.000000793 0.000000324 15 6 -0.000000935 0.000000978 0.000000078 16 6 -0.000000004 0.000000550 0.000000230 17 6 -0.000000102 0.000000582 0.000000277 18 6 -0.000000120 0.000000059 -0.000000077 19 6 -0.000000489 -0.000001864 -0.000001136 20 6 -0.000000271 -0.000000415 -0.000000202 21 6 0.000000028 -0.000000586 -0.000000173 22 6 -0.000000024 -0.000001067 -0.000000572 23 6 -0.000000378 -0.000001389 -0.000000726 24 6 -0.000000603 -0.000001253 -0.000000788 25 6 -0.000000336 -0.000000859 -0.000000626 26 6 -0.000000011 0.000000471 0.000000181 27 6 -0.000000330 0.000000213 -0.000000042 28 6 -0.000000538 0.000000424 0.000000154 29 6 -0.000000150 0.000000829 0.000000230 30 6 0.000000038 0.000001163 0.000000565 31 6 0.000000147 0.000000961 0.000000565 32 1 0.000001403 -0.000001461 -0.000000106 33 1 0.000001265 0.000000184 0.000000543 34 1 -0.000000267 -0.000000198 -0.000000195 35 1 -0.000000036 0.000001152 0.000000502 36 1 0.000000081 0.000000599 0.000000348 37 1 0.000000202 -0.000000281 -0.000000032 38 1 0.000000066 -0.000001124 -0.000000509 39 1 -0.000000771 -0.000001544 -0.000001055 40 1 -0.000000649 -0.000000687 -0.000000589 41 1 -0.000000509 -0.000000096 -0.000000259 42 1 -0.000000273 0.000000967 0.000000339 43 1 0.000000187 0.000001523 0.000000808 44 1 0.000000868 0.000000568 0.000000644 45 1 0.000000671 0.000000117 0.000000310 46 1 -0.000001078 0.000000596 -0.000000163 47 1 -0.000001042 0.000001260 0.000000131 48 1 -0.000000942 0.000001086 0.000000119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002274 RMS 0.000000706 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 0.000000182 RMS 0.000000043 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.19D-12 DEPred=-1.08D-11 R= 7.56D-01 Trust test= 7.56D-01 RLast= 6.11D-05 DXMaxT set to 1.14D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 -1 ITU= 1 0 Eigenvalues --- 0.00144 0.00226 0.00234 0.00385 0.00630 Eigenvalues --- 0.00804 0.00916 0.01288 0.01415 0.01571 Eigenvalues --- 0.01740 0.01829 0.01948 0.02010 0.02023 Eigenvalues --- 0.02083 0.02096 0.02119 0.02130 0.02140 Eigenvalues --- 0.02140 0.02162 0.02165 0.02181 0.02188 Eigenvalues --- 0.02195 0.02215 0.02227 0.02243 0.02319 Eigenvalues --- 0.02393 0.02430 0.02610 0.03116 0.04430 Eigenvalues --- 0.04519 0.04867 0.05109 0.05276 0.05514 Eigenvalues --- 0.05586 0.05882 0.06512 0.06689 0.07232 Eigenvalues --- 0.07524 0.08052 0.08241 0.09662 0.11940 Eigenvalues --- 0.13890 0.15742 0.15880 0.15956 0.15978 Eigenvalues --- 0.16000 0.16003 0.16003 0.16010 0.16013 Eigenvalues --- 0.16030 0.16145 0.16243 0.17012 0.18281 Eigenvalues --- 0.19173 0.19415 0.20929 0.21784 0.22090 Eigenvalues --- 0.22611 0.22822 0.22939 0.23100 0.23654 Eigenvalues --- 0.24149 0.24395 0.24637 0.24862 0.24997 Eigenvalues --- 0.25019 0.25122 0.25344 0.25746 0.26285 Eigenvalues --- 0.27103 0.28031 0.28871 0.29305 0.29696 Eigenvalues --- 0.31996 0.33783 0.34033 0.34311 0.34456 Eigenvalues --- 0.34525 0.34873 0.34912 0.35308 0.35353 Eigenvalues --- 0.35382 0.35408 0.35434 0.35484 0.35566 Eigenvalues --- 0.35787 0.35866 0.36021 0.36123 0.36871 Eigenvalues --- 0.37261 0.38753 0.40265 0.41414 0.41905 Eigenvalues --- 0.42704 0.43464 0.44576 0.44837 0.45448 Eigenvalues --- 0.45942 0.46275 0.46440 0.46869 0.47339 Eigenvalues --- 0.47487 0.48539 0.48770 0.49358 0.51032 Eigenvalues --- 0.51567 0.51941 0.52481 0.54346 0.57405 Eigenvalues --- 0.63242 0.66543 1.25357 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.44723394D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.61521 0.53211 -0.07342 -0.13669 0.06280 Iteration 1 RMS(Cart)= 0.00001402 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57321 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62258 0.00000 0.00000 0.00000 0.00000 2.62258 R36 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R39 2.65503 0.00000 0.00000 0.00000 0.00000 2.65503 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.04720 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64466 0.00000 0.00000 0.00000 0.00000 2.64466 R44 2.64428 0.00000 0.00000 0.00000 0.00000 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R51 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86326 0.00000 0.00000 0.00000 0.00000 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A5 2.26296 0.00000 0.00000 0.00000 0.00000 2.26296 A6 1.78681 0.00000 0.00000 0.00000 0.00000 1.78681 A7 1.78634 0.00000 0.00000 0.00000 0.00000 1.78634 A8 1.96565 0.00000 0.00000 0.00000 0.00000 1.96565 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 A11 2.15000 0.00000 0.00000 0.00000 0.00000 2.15000 A12 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97722 0.00000 0.00000 0.00000 0.00000 1.97722 A16 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A17 1.85635 0.00000 0.00000 0.00000 0.00000 1.85635 A18 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A21 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A22 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0.00000 0.00000 0.00000 0.00000 -3.13970 D71 3.10539 0.00000 0.00000 0.00000 0.00000 3.10539 D72 -0.02247 0.00000 0.00000 0.00000 0.00000 -0.02247 D73 2.88086 0.00000 0.00002 0.00001 0.00002 2.88089 D74 -0.26307 0.00000 0.00002 0.00001 0.00002 -0.26304 D75 -0.27516 0.00000 0.00002 0.00001 0.00002 -0.27514 D76 2.86409 0.00000 0.00002 0.00001 0.00002 2.86412 D77 3.12935 0.00000 0.00000 0.00000 0.00000 3.12935 D78 -0.03042 0.00000 0.00000 0.00000 0.00000 -0.03042 D79 -0.00994 0.00000 0.00000 0.00000 0.00000 -0.00994 D80 3.11348 0.00000 0.00000 0.00000 0.00000 3.11348 D81 -3.13237 0.00000 0.00000 0.00000 0.00000 -3.13237 D82 0.00099 0.00000 0.00000 0.00000 0.00000 0.00099 D83 0.00694 0.00000 0.00000 0.00000 0.00000 0.00694 D84 3.14031 0.00000 0.00000 0.00000 0.00000 3.14031 D85 0.00605 0.00000 0.00000 0.00000 0.00000 0.00605 D86 3.13854 0.00000 0.00000 0.00000 0.00000 3.13854 D87 -3.11760 0.00000 0.00000 0.00000 0.00000 -3.11760 D88 0.01489 0.00000 0.00000 0.00000 0.00000 0.01489 D89 3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00706 0.00000 0.00000 0.00000 0.00000 0.00705 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00000 0.00000 -3.13344 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D102 0.01135 0.00000 0.00000 0.00000 0.00000 0.01135 D103 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D104 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D105 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00110 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.064742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974256 6.702290 2 9 0 -2.003604 10.818828 2.785166 3 9 0 2.377392 9.356587 -0.093089 4 8 0 1.104307 8.430153 4.457682 5 7 0 1.122461 11.237028 5.083702 6 7 0 2.148460 10.961318 5.935465 7 7 0 2.686648 12.699816 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757896 4.173530 12.013764 10 6 0 3.055036 11.863418 5.589428 11 6 0 1.466717 12.272551 4.286437 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166801 14 6 0 -1.346059 8.335224 4.375395 15 6 0 -1.366485 7.102224 3.447959 16 6 0 -1.469265 7.886388 5.812745 17 6 0 -2.190471 7.267121 8.067147 18 6 0 -0.869117 7.017950 7.788770 19 6 0 2.976151 4.657915 11.300127 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335055 10.085868 22 6 0 0.806285 5.757108 10.939308 23 6 0 2.013031 5.252995 10.422829 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332040 5.916223 8.199009 26 6 0 0.073123 9.649834 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719080 0.621404 29 6 0 0.316214 10.501513 0.011888 30 6 0 -0.799852 10.866262 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012296 11.924384 6.088975 33 1 0 0.807965 12.677401 3.531635 34 1 0 0.943076 7.997893 5.319702 35 1 0 -2.206650 8.966005 4.140123 36 1 0 -2.741125 7.060348 8.972636 37 1 0 -1.038449 6.738940 10.504402 38 1 0 0.609172 5.700346 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529877 5.974443 7.135490 41 1 0 1.967517 8.683935 2.377046 42 1 0 0.431841 10.814379 -1.019280 43 1 0 -1.592286 11.475064 0.343991 44 1 0 -0.933249 11.093543 4.827817 45 1 0 -0.236615 10.124382 6.136705 46 1 0 -0.483634 6.482942 3.620355 47 1 0 -2.258438 6.499686 3.638377 48 1 0 -1.378544 7.408068 2.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680948 4.261712 4.815448 0.000000 5 N 5.484454 3.902620 5.648900 2.875896 0.000000 6 N 5.982564 5.213859 6.242678 3.111413 1.361687 7 N 7.676893 5.361744 5.751981 4.555012 2.200654 8 N 2.569350 5.292719 7.461232 2.800957 4.423346 9 N 9.382402 12.748408 13.241818 9.069440 10.240327 10 C 7.263710 5.877491 6.247752 4.107737 2.093554 11 C 6.638308 4.050957 5.339702 3.863248 1.351462 12 C 4.118933 3.024615 5.860365 2.437345 1.453486 13 C 4.066663 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905473 2.453584 3.875017 15 C 3.734711 3.828624 5.624748 2.981233 5.095794 16 C 1.753645 4.248642 7.199801 2.958910 4.298295 17 C 1.727155 6.367799 9.582311 5.023588 5.969642 18 C 2.557795 6.385122 8.839272 4.121270 5.392995 19 C 8.221317 11.630106 12.338613 8.034465 9.239310 20 C 4.002160 7.673664 9.544343 4.799476 6.108557 21 C 4.720842 8.771603 10.908390 6.129624 7.113528 22 C 6.098264 10.000326 11.710611 7.017511 8.026059 23 C 6.793967 10.268678 11.294102 6.819317 8.068956 24 C 6.323052 9.352993 9.982310 5.652832 7.196788 25 C 5.005203 8.029431 9.038128 4.513229 6.169282 26 C 5.298883 2.384415 3.638253 2.369680 3.044401 27 C 6.463008 3.637004 2.356258 2.662905 3.697671 28 C 7.630494 4.090132 1.351893 4.051208 4.716337 29 C 7.874027 3.629506 2.360155 4.967566 5.187900 30 C 6.954812 2.352816 3.620617 4.816904 4.742490 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052565 6.951868 6.890893 4.829821 3.135950 33 H 6.819539 3.452019 5.160381 4.357121 2.140676 34 H 4.157750 4.802549 5.762084 0.977713 3.252672 35 H 2.853635 2.304364 6.251886 3.369038 4.138945 36 H 2.458822 7.277012 10.661112 6.086750 6.891718 37 H 4.443410 8.784283 11.437957 6.634337 7.367926 38 H 6.793159 10.863387 12.760694 8.040186 8.877469 39 H 7.147699 9.789881 9.819376 5.832962 7.517040 40 H 4.950536 7.408028 8.025555 3.658180 5.663094 41 H 6.608286 4.527045 2.592687 2.266844 3.815546 42 H 8.905948 4.517214 2.601568 6.011145 6.156458 43 H 7.389439 2.561087 4.520767 5.784942 5.467301 44 H 4.174275 2.322402 6.180023 3.373764 2.076538 45 H 3.529601 3.851925 6.799476 2.736348 2.047898 46 H 4.236055 4.669878 5.498452 2.648453 5.227070 47 H 3.475584 4.409978 6.601261 3.963082 5.996820 48 H 4.625336 3.488955 4.910829 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491783 6.496207 0.000000 9 N 9.252571 11.364252 7.656288 0.000000 10 C 1.324918 1.363704 5.795324 10.044923 0.000000 11 C 2.214362 1.324909 5.724866 11.426077 2.094740 12 C 2.449729 3.619804 3.403899 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064500 4.327131 14 C 4.641320 5.945852 2.488705 10.085373 5.769893 15 C 5.782312 7.002594 3.189834 10.402382 6.841397 16 C 4.749546 6.478198 1.305657 8.919706 6.027930 17 C 6.084199 8.091943 2.313684 7.780049 7.401376 18 C 5.300062 7.432405 1.386281 6.881174 6.611705 19 C 8.318507 10.485822 6.509406 1.164058 9.194432 20 C 5.692439 7.940654 2.472604 5.407420 6.924404 21 C 6.617240 8.874059 3.747212 4.842583 7.802623 22 C 7.343274 9.602718 4.894785 3.517696 8.424080 23 C 7.262212 9.491006 5.109297 2.596319 8.255012 24 C 6.425882 8.620376 4.265982 3.519459 7.424352 25 C 5.589558 7.808260 2.881767 4.845009 6.719208 26 C 4.055754 4.430621 4.463486 11.409682 4.700999 27 C 4.435951 4.562706 5.227771 11.588725 4.839615 28 C 5.524667 5.146717 6.578031 12.908795 5.692112 29 C 6.217500 5.594141 7.251882 13.997627 6.361201 30 C 5.953485 5.482481 6.727268 13.860713 6.256014 31 C 4.940819 4.918774 5.398184 12.632997 5.474142 32 H 2.103556 2.154953 6.416793 9.759282 1.081486 33 H 3.243496 2.150198 6.219423 12.367879 3.153793 34 H 3.257914 5.069447 1.960796 8.207279 4.413096 35 H 5.115810 6.170642 3.328997 10.978973 6.179064 36 H 6.953418 8.976824 3.356831 7.734303 8.252943 37 H 6.989997 9.194510 4.087992 5.644859 8.195966 38 H 8.177707 10.414659 5.852717 3.499389 9.225671 39 H 6.675600 8.765898 4.903839 3.502966 7.558308 40 H 5.166394 7.287876 2.534127 5.657288 6.276659 41 H 4.228658 4.635249 4.978289 10.789603 4.648785 42 H 7.164974 6.321445 8.324477 15.000792 7.187257 43 H 6.746977 6.142487 7.483597 14.768902 7.018764 44 H 3.277392 3.968190 4.107340 11.024121 4.132696 45 H 2.535654 4.196438 2.790276 9.268688 3.762808 46 H 5.687135 7.043859 3.015936 9.683660 6.734164 47 H 6.678587 7.986054 3.477745 10.571394 7.798027 48 H 6.129367 7.019375 4.199104 11.370197 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426227 1.563075 0.000000 14 C 4.839645 2.560430 1.576646 0.000000 15 C 5.955028 3.943734 2.581658 1.542998 0.000000 16 C 5.494364 2.990896 2.542629 1.510831 2.493530 17 C 7.261068 4.824200 4.853285 3.934832 4.695001 18 C 6.733000 4.423397 4.308083 3.689690 4.370025 19 C 10.461975 9.020312 8.979731 8.952989 9.299983 20 C 7.455193 5.406362 5.323036 4.954544 5.503703 21 C 8.450715 6.459985 6.576345 6.173003 6.796804 22 C 9.335302 7.541117 7.644755 7.373210 7.915211 23 C 9.339590 7.728714 7.677717 7.573314 7.968035 24 C 8.447499 6.873333 6.637534 6.622652 6.903590 25 C 7.465204 5.671221 5.379090 5.257738 5.591164 26 C 3.363770 2.533351 1.531971 2.554482 3.018545 27 C 3.803821 3.607200 2.546751 3.642400 3.686853 28 C 4.470396 4.749687 3.823032 4.790443 4.678273 29 C 4.767808 5.110318 4.368944 5.147441 5.117932 30 C 4.418306 4.416985 3.863430 4.443594 4.657450 31 C 3.717395 3.128002 2.571962 3.144826 3.636056 32 H 3.138525 4.477089 5.251034 6.673110 7.691520 33 H 1.080547 2.874770 3.636396 4.919985 5.984801 34 H 4.428831 2.671646 1.936099 2.499129 3.104789 35 H 4.944520 2.752072 2.175208 1.092636 2.158390 36 H 8.175174 5.781235 5.911569 4.970528 5.693280 37 H 8.692514 6.618074 6.870918 6.340937 7.073399 38 H 10.173039 8.404995 8.607870 8.304325 8.892417 39 H 8.694593 7.323432 6.973252 7.095633 7.244830 40 H 6.912833 5.176263 4.657656 4.632756 4.822727 41 H 4.095697 3.850354 2.741600 3.885201 3.842426 42 H 5.598916 6.158142 5.452425 6.197552 6.080321 43 H 5.053352 5.094370 4.710337 5.115803 5.367247 44 H 2.728185 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090204 2.184583 2.744844 4.199929 46 H 6.145495 4.252102 2.805886 2.178259 1.092088 47 H 6.900923 4.734089 3.531663 2.178263 1.093110 48 H 5.943032 4.266726 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240320 1.373156 0.000000 19 C 7.765058 6.629789 5.717122 0.000000 20 C 3.609849 2.541793 1.473841 4.243364 0.000000 21 C 4.741154 3.036160 2.509909 3.727223 1.406598 22 C 5.999467 4.417012 3.784519 2.459011 2.431236 23 C 6.349332 5.222583 4.284870 1.432261 2.811103 24 C 5.560731 4.957472 3.775612 2.459586 2.431184 25 C 4.174101 3.774970 2.495434 3.728722 1.405860 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597028 7.425407 28 C 6.157434 8.576383 7.957543 11.937283 8.807139 29 C 6.608840 9.035040 8.603494 12.986425 9.604043 30 C 5.900508 8.259617 8.009961 12.798766 9.145808 31 C 4.557068 6.896621 6.654447 11.550822 7.813004 32 H 6.813900 8.004847 7.126752 9.001737 7.231147 33 H 5.774344 7.670242 7.277719 11.373770 8.147367 34 H 2.464734 4.231027 3.215684 7.145231 3.823089 35 H 2.122963 4.278782 4.347014 9.832940 5.719949 36 H 3.504979 1.079762 2.215345 6.623907 2.944306 37 H 4.849112 2.747061 2.735175 4.591390 2.165415 38 H 6.887007 5.078577 4.657248 2.680439 3.413715 39 H 6.200220 5.896180 4.644257 2.681811 3.413599 40 H 3.794739 4.047220 2.696452 4.600995 2.154768 41 H 4.924590 7.188426 6.333147 9.841115 6.968465 42 H 7.672282 10.100629 9.679210 14.005119 10.674076 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397534 5.168690 5.038036 9.929326 6.162314 45 H 2.575460 3.963344 3.574814 8.177105 4.521082 46 H 2.783470 4.827233 4.220250 8.618569 5.118715 47 H 2.696964 4.495284 4.407331 9.460203 5.595795 48 H 3.447897 5.727349 5.427439 10.283471 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389008 0.000000 26 C 8.091476 9.135620 9.089962 7.973390 6.759100 27 C 8.764950 9.676664 9.432023 8.202516 7.113295 28 C 10.149883 11.062951 10.795314 9.544506 8.478427 29 C 10.910426 11.923005 11.781927 10.585800 9.438525 30 C 10.386732 11.498556 11.520026 10.418403 9.182857 31 C 9.028809 10.163316 10.244702 9.194601 7.928290 32 H 8.019772 8.475820 8.202852 7.425339 6.908981 33 H 9.167884 10.137262 10.201105 9.294303 8.232410 34 H 5.159261 6.051430 5.892467 4.765134 3.574221 35 H 6.827534 8.099611 8.429978 7.566754 6.188542 36 H 2.935936 4.260322 5.288817 5.299864 4.300953 37 H 1.084561 2.134521 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878658 3.413700 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325479 9.122889 8.746887 7.465563 6.477601 42 H 11.987350 12.989381 12.819946 11.603455 10.477555 43 H 11.112271 12.276356 12.381253 11.325778 10.057521 44 H 7.137699 8.297821 8.607945 7.820594 6.580358 45 H 5.474284 6.574626 6.867472 6.135380 4.941900 46 H 6.477249 7.467114 7.349813 6.190003 4.958016 47 H 6.793907 7.952832 8.113474 7.147507 5.833637 48 H 7.861905 8.968238 8.973441 7.858466 6.573311 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668115 5.668107 6.494369 7.253728 7.254658 33 H 3.222726 3.760164 4.177560 4.167125 3.677531 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016423 5.075919 4.121553 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581565 11.228754 10.581308 38 H 10.115254 10.701864 12.090335 12.920868 12.450184 39 H 8.191813 8.236935 9.526300 10.660171 10.634139 40 H 5.936412 6.174347 7.517573 8.527195 8.363695 41 H 2.151893 1.081700 2.148229 3.409453 3.875860 42 H 3.920586 3.412100 2.150667 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010501 4.951684 5.010472 4.072196 45 H 3.476076 4.509611 5.736615 6.161269 5.452695 46 H 3.342628 3.675426 4.754652 5.459827 5.241312 47 H 4.028254 4.749416 5.661034 5.982882 5.427301 48 H 2.688411 3.216318 3.951592 4.259318 3.868847 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042740 5.011311 0.000000 35 H 2.849768 7.157187 4.820024 3.499917 0.000000 36 H 7.893342 8.808124 8.587888 5.272215 5.222104 37 H 9.201203 8.479083 9.343129 5.691443 6.843139 38 H 11.099176 9.236230 10.977274 7.076061 8.968536 39 H 9.486246 7.470541 9.568423 5.042892 8.102216 40 H 7.167569 6.531416 7.644513 2.781326 5.646530 41 H 3.373382 5.334796 4.315716 3.190510 4.540008 42 H 3.394406 8.036110 4.931851 6.955332 6.082563 43 H 2.138414 8.038538 4.167482 6.578487 4.591671 44 H 2.823939 5.171000 2.687103 3.653162 2.573109 45 H 4.121289 4.614708 3.794133 2.565369 3.034669 46 H 4.265049 7.477752 6.328304 2.686700 3.066683 47 H 4.448893 8.646091 6.897709 3.914226 2.517372 48 H 3.085089 7.941743 5.816242 3.777038 2.478521 36 37 38 39 40 36 H 0.000000 37 H 2.312729 0.000000 38 H 4.718425 2.458101 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397826 5.493238 42 H 11.135477 12.311223 13.992561 11.637084 9.546253 43 H 9.760280 11.223706 13.196615 11.594169 9.280582 44 H 6.059257 7.155225 9.108450 8.329611 6.131682 45 H 4.868612 5.583989 7.396831 6.698104 4.619530 46 H 5.837514 6.911111 8.490755 6.415577 4.082766 47 H 5.385318 6.977673 8.879556 7.567025 5.182375 48 H 6.721983 8.139691 9.955735 8.124235 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100634 1.771373 0.000000 46 H 3.521127 6.412929 6.073299 4.787250 4.433184 47 H 4.921443 6.895502 6.004259 4.926907 4.844361 48 H 3.581126 5.154394 4.561888 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2268572165 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000022 -0.000002 0.000005 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 3025 2555. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 3689 3589. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 3 cycles NFock= 3 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000005 0.000001052 0.000000517 2 9 0.000000356 0.000001313 0.000000799 3 9 -0.000000646 0.000000093 -0.000000231 4 8 -0.000000201 -0.000000113 -0.000000172 5 7 0.000000828 -0.000000244 0.000000457 6 7 0.000001077 -0.000000856 0.000000012 7 7 0.000001389 -0.000000713 0.000000329 8 7 -0.000000217 0.000000186 -0.000000110 9 7 -0.000000393 -0.000002348 -0.000001193 10 6 0.000001272 -0.000000902 -0.000000035 11 6 0.000001223 -0.000000367 0.000000223 12 6 0.000000727 0.000000356 0.000000318 13 6 0.000000044 0.000000255 0.000000283 14 6 -0.000000195 0.000000944 0.000000230 15 6 -0.000000935 0.000000866 0.000000048 16 6 -0.000000271 0.000000537 0.000000178 17 6 -0.000000009 0.000000531 0.000000270 18 6 -0.000000232 0.000000070 0.000000050 19 6 -0.000000761 -0.000001700 -0.000001364 20 6 -0.000000250 -0.000000400 -0.000000278 21 6 0.000000010 -0.000000580 -0.000000144 22 6 0.000000031 -0.000001076 -0.000000536 23 6 -0.000000249 -0.000001456 -0.000000691 24 6 -0.000000589 -0.000001307 -0.000000696 25 6 -0.000000377 -0.000000840 -0.000000605 26 6 -0.000000023 0.000000490 0.000000172 27 6 -0.000000344 0.000000210 -0.000000009 28 6 -0.000000431 0.000000426 -0.000000019 29 6 -0.000000187 0.000000830 0.000000313 30 6 0.000000024 0.000001164 0.000000561 31 6 0.000000143 0.000000979 0.000000432 32 1 0.000001352 -0.000001498 -0.000000101 33 1 0.000001264 0.000000142 0.000000583 34 1 -0.000000246 -0.000000192 -0.000000218 35 1 -0.000000031 0.000001141 0.000000515 36 1 0.000000094 0.000000615 0.000000301 37 1 0.000000234 -0.000000258 -0.000000051 38 1 0.000000081 -0.000001094 -0.000000538 39 1 -0.000000822 -0.000001546 -0.000001055 40 1 -0.000000664 -0.000000717 -0.000000590 41 1 -0.000000483 -0.000000126 -0.000000242 42 1 -0.000000262 0.000000957 0.000000355 43 1 0.000000219 0.000001505 0.000000820 44 1 0.000000855 0.000000562 0.000000664 45 1 0.000000665 0.000000091 0.000000331 46 1 -0.000001085 0.000000606 -0.000000171 47 1 -0.000001035 0.000001305 0.000000142 48 1 -0.000000943 0.000001108 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002348 RMS 0.000000707 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 0.000000360 RMS 0.000000038 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 23 DE= 1.82D-11 DEPred=-6.06D-12 R=-3.00D+00 Trust test=-3.00D+00 RLast= 4.81D-05 DXMaxT set to 5.72D-02 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 1 ITU= -1 1 0 Eigenvalues --- 0.00122 0.00229 0.00247 0.00381 0.00416 Eigenvalues --- 0.00804 0.00906 0.01329 0.01416 0.01569 Eigenvalues --- 0.01738 0.01841 0.01956 0.02001 0.02021 Eigenvalues --- 0.02083 0.02094 0.02119 0.02132 0.02138 Eigenvalues --- 0.02141 0.02161 0.02167 0.02177 0.02188 Eigenvalues --- 0.02195 0.02217 0.02227 0.02239 0.02315 Eigenvalues --- 0.02403 0.02430 0.02870 0.03181 0.04475 Eigenvalues --- 0.04506 0.04820 0.05106 0.05416 0.05504 Eigenvalues --- 0.05564 0.05886 0.06516 0.06682 0.07198 Eigenvalues --- 0.07521 0.08215 0.08241 0.09700 0.12566 Eigenvalues --- 0.14822 0.15429 0.15834 0.15940 0.15982 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16050 0.16092 0.16229 0.17183 0.18150 Eigenvalues --- 0.19183 0.19683 0.20588 0.21973 0.22050 Eigenvalues --- 0.22370 0.22937 0.23118 0.23158 0.23651 Eigenvalues --- 0.24194 0.24490 0.24632 0.24816 0.24995 Eigenvalues --- 0.25013 0.25041 0.25342 0.25732 0.26444 Eigenvalues --- 0.27286 0.28078 0.28698 0.29324 0.29872 Eigenvalues --- 0.32007 0.33838 0.34073 0.34407 0.34481 Eigenvalues --- 0.34538 0.34876 0.34912 0.35338 0.35354 Eigenvalues --- 0.35390 0.35413 0.35478 0.35480 0.35579 Eigenvalues --- 0.35818 0.35892 0.36098 0.36482 0.36915 Eigenvalues --- 0.37156 0.38908 0.40874 0.41699 0.42419 Eigenvalues --- 0.43367 0.43854 0.44491 0.44896 0.45847 Eigenvalues --- 0.46291 0.46337 0.46650 0.46859 0.47168 Eigenvalues --- 0.47582 0.48500 0.48847 0.49728 0.50822 Eigenvalues --- 0.51538 0.51856 0.52494 0.54120 0.57504 Eigenvalues --- 0.63106 0.67057 1.25859 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.82652522D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.58438 0.28902 0.15359 -0.05400 0.02701 Iteration 1 RMS(Cart)= 0.00000336 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62258 0.00000 0.00000 0.00000 0.00000 2.62258 R36 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R39 2.65503 0.00000 0.00000 0.00000 0.00000 2.65503 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64466 0.00000 0.00000 0.00000 0.00000 2.64466 R44 2.64428 0.00000 0.00000 0.00000 0.00000 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R51 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86326 0.00000 0.00000 0.00000 0.00000 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11056 0.00000 0.00000 0.00000 0.00000 2.11056 A5 2.26296 0.00000 0.00000 0.00000 0.00000 2.26296 A6 1.78681 0.00000 0.00000 0.00000 0.00000 1.78681 A7 1.78634 0.00000 0.00000 0.00000 0.00000 1.78634 A8 1.96565 0.00000 0.00000 0.00000 0.00000 1.96565 A9 2.01153 0.00000 0.00000 0.00000 0.00000 2.01153 A10 2.12163 0.00000 0.00000 0.00000 0.00000 2.12163 A11 2.15000 0.00000 0.00000 0.00000 0.00000 2.15000 A12 1.93065 0.00000 0.00000 0.00000 0.00000 1.93065 A13 2.14584 0.00000 0.00000 0.00000 0.00000 2.14584 A14 2.20665 0.00000 0.00000 0.00000 0.00000 2.20665 A15 1.97722 0.00000 0.00000 0.00000 0.00000 1.97722 A16 1.89502 0.00000 0.00000 0.00000 0.00000 1.89502 A17 1.85635 0.00000 0.00000 0.00000 0.00000 1.85635 A18 1.92453 0.00000 0.00000 0.00000 0.00000 1.92453 A19 1.91207 0.00000 0.00000 0.00000 0.00000 1.91207 A20 1.89602 0.00000 0.00000 0.00000 0.00000 1.89602 A21 1.91765 0.00000 0.00000 0.00000 0.00000 1.91765 A22 1.92333 0.00000 0.00000 0.00000 0.00000 1.92333 A23 1.86914 0.00000 0.00000 0.00000 0.00000 1.86914 A24 1.90716 0.00000 0.00000 0.00000 0.00000 1.90716 A25 1.91758 0.00000 0.00000 0.00000 0.00000 1.91758 A26 1.92878 0.00000 0.00000 0.00000 0.00000 1.92878 A27 1.94938 0.00000 0.00000 0.00000 0.00000 1.94938 A28 1.93490 0.00000 0.00000 0.00000 0.00000 1.93490 A29 1.88104 0.00000 0.00000 0.00000 0.00000 1.88104 A30 1.91066 0.00000 0.00000 0.00000 0.00000 1.91065 A31 1.89808 0.00000 0.00000 0.00000 0.00000 1.89808 A32 1.88823 0.00000 0.00000 0.00000 0.00000 1.88823 A33 1.92575 0.00000 0.00000 0.00000 0.00000 1.92575 A34 1.92471 0.00000 0.00000 0.00000 0.00000 1.92471 A35 1.93198 0.00000 0.00000 0.00000 0.00000 1.93199 A36 1.89607 0.00000 0.00000 0.00000 0.00000 1.89607 A37 1.89572 0.00000 0.00000 0.00000 0.00000 1.89572 A38 1.88867 0.00000 0.00000 0.00000 0.00000 1.88867 A39 1.97989 0.00000 0.00000 0.00000 0.00000 1.97989 A40 2.13869 0.00000 0.00000 0.00000 0.00000 2.13869 A41 2.16425 0.00000 0.00000 0.00000 0.00000 2.16425 A42 1.93142 0.00000 0.00000 0.00000 0.00000 1.93142 A43 2.10431 0.00000 0.00000 0.00000 0.00000 2.10431 A44 2.24721 0.00000 0.00000 0.00000 0.00000 2.24721 A45 1.98890 0.00000 0.00000 0.00000 0.00000 1.98890 A46 2.08780 0.00000 0.00000 0.00000 0.00000 2.08780 A47 2.20641 0.00000 0.00000 0.00000 0.00000 2.20641 A48 2.11564 0.00000 0.00000 0.00000 0.00000 2.11564 A49 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A50 2.07133 0.00000 0.00000 0.00000 0.00000 2.07133 A51 2.11052 0.00000 0.00000 0.00000 0.00000 2.11052 A52 2.09769 0.00000 0.00000 0.00000 0.00000 2.09769 A53 2.07483 0.00000 0.00000 0.00000 0.00000 2.07483 A54 2.09222 0.00000 0.00000 0.00000 0.00000 2.09222 A55 2.09893 0.00000 0.00000 0.00000 0.00000 2.09893 A56 2.09200 0.00000 0.00000 0.00000 0.00000 2.09200 A57 2.09564 0.00000 0.00000 0.00000 0.00000 2.09564 A58 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A59 2.08973 0.00000 0.00000 0.00000 0.00000 2.08973 A60 2.09266 0.00000 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3.13958 0.00000 0.00000 0.00000 0.00000 3.13958 D90 0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00705 0.00000 0.00000 0.00000 0.00000 0.00706 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00000 0.00000 -3.13344 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D102 0.01135 0.00000 0.00000 0.00000 0.00000 0.01135 D103 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D104 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D105 -0.01025 0.00000 0.00000 0.00000 0.00000 -0.01025 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00110 0.00000 0.00000 0.00000 0.00000 0.00110 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.574272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974255 6.702290 2 9 0 -2.003604 10.818828 2.785166 3 9 0 2.377393 9.356588 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122460 11.237028 5.083703 6 7 0 2.148459 10.961318 5.935466 7 7 0 2.686645 12.699818 4.577296 8 7 0 -0.488733 7.369761 6.502957 9 7 0 3.757896 4.173530 12.013764 10 6 0 3.055034 11.863420 5.589431 11 6 0 1.466716 12.272551 4.286437 12 6 0 -0.098517 10.448752 5.105077 13 6 0 -0.044207 9.199795 4.166802 14 6 0 -1.346059 8.335224 4.375394 15 6 0 -1.366485 7.102224 3.447958 16 6 0 -1.469266 7.886387 5.812744 17 6 0 -2.190471 7.267121 8.067146 18 6 0 -0.869117 7.017950 7.788769 19 6 0 2.976151 4.657915 11.300126 20 6 0 0.119875 6.419333 8.702969 21 6 0 -0.123034 6.335060 10.085869 22 6 0 0.806288 5.757114 10.939308 23 6 0 2.013031 5.252995 10.422828 24 6 0 2.270860 5.338890 9.044379 25 6 0 1.332038 5.916217 8.199008 26 6 0 0.073124 9.649834 2.707133 27 6 0 1.187298 9.292127 1.939514 28 6 0 1.288488 9.719081 0.621404 29 6 0 0.316215 10.501514 0.011889 30 6 0 -0.799851 10.866262 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012294 11.924387 6.088979 33 1 0 0.807964 12.677401 3.531636 34 1 0 0.943075 7.997892 5.319702 35 1 0 -2.206650 8.966004 4.140123 36 1 0 -2.741124 7.060347 8.972636 37 1 0 -1.038444 6.738951 10.504403 38 1 0 0.609177 5.700357 12.004045 39 1 0 3.201135 4.951338 8.643927 40 1 0 1.529873 5.974433 7.135488 41 1 0 1.967518 8.683936 2.377047 42 1 0 0.431842 10.814379 -1.019280 43 1 0 -1.592286 11.475064 0.343991 44 1 0 -0.933250 11.093542 4.827818 45 1 0 -0.236616 10.124381 6.136705 46 1 0 -0.483634 6.482942 3.620355 47 1 0 -2.258437 6.499686 3.638376 48 1 0 -1.378542 7.408068 2.399392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680948 4.261712 4.815448 0.000000 5 N 5.484453 3.902620 5.648900 2.875897 0.000000 6 N 5.982564 5.213859 6.242678 3.111414 1.361687 7 N 7.676892 5.361743 5.751983 4.555013 2.200654 8 N 2.569350 5.292718 7.461231 2.800956 4.423346 9 N 9.382402 12.748407 13.241817 9.069440 10.240326 10 C 7.263710 5.877490 6.247753 4.107738 2.093554 11 C 6.638307 4.050956 5.339702 3.863248 1.351462 12 C 4.118933 3.024615 5.860365 2.437345 1.453486 13 C 4.066663 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905473 2.453585 3.875017 15 C 3.734712 3.828624 5.624748 2.981233 5.095794 16 C 1.753645 4.248642 7.199801 2.958910 4.298296 17 C 1.727155 6.367799 9.582311 5.023588 5.969641 18 C 2.557795 6.385122 8.839272 4.121269 5.392994 19 C 8.221316 11.630106 12.338613 8.034464 9.239309 20 C 4.002160 7.673663 9.544342 4.799475 6.108556 21 C 4.720843 8.771600 10.908388 6.129621 7.113523 22 C 6.098264 10.000324 11.710608 7.017509 8.026054 23 C 6.793967 10.268678 11.294101 6.819316 8.068955 24 C 6.323052 9.352994 9.982311 5.652834 7.196792 25 C 5.005203 8.029433 9.038129 4.513231 6.169286 26 C 5.298883 2.384415 3.638253 2.369680 3.044401 27 C 6.463008 3.637004 2.356258 2.662905 3.697671 28 C 7.630495 4.090132 1.351893 4.051208 4.716337 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620617 4.816904 4.742490 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052565 6.951868 6.890896 4.829823 3.135950 33 H 6.819538 3.452018 5.160381 4.357120 2.140676 34 H 4.157750 4.802548 5.762084 0.977713 3.252673 35 H 2.853636 2.304363 6.251886 3.369038 4.138945 36 H 2.458822 7.277012 10.661111 6.086749 6.891716 37 H 4.443410 8.784279 11.437953 6.634333 7.367917 38 H 6.793160 10.863384 12.760691 8.040182 8.877462 39 H 7.147699 9.789883 9.819379 5.832965 7.517046 40 H 4.950536 7.408031 8.025558 3.658184 5.663102 41 H 6.608287 4.527045 2.592687 2.266844 3.815546 42 H 8.905948 4.517214 2.601568 6.011145 6.156458 43 H 7.389439 2.561087 4.520767 5.784942 5.467301 44 H 4.174275 2.322402 6.180023 3.373764 2.076538 45 H 3.529600 3.851924 6.799476 2.736348 2.047898 46 H 4.236056 4.669878 5.498452 2.648454 5.227071 47 H 3.475584 4.409977 6.601260 3.963082 5.996820 48 H 4.625337 3.488955 4.910829 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491783 6.496208 0.000000 9 N 9.252570 11.364252 7.656287 0.000000 10 C 1.324918 1.363704 5.795325 10.044923 0.000000 11 C 2.214362 1.324909 5.724866 11.426076 2.094740 12 C 2.449729 3.619804 3.403899 10.098529 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488704 10.085372 5.769894 15 C 5.782312 7.002595 3.189834 10.402382 6.841398 16 C 4.749547 6.478198 1.305657 8.919706 6.027931 17 C 6.084198 8.091941 2.313684 7.780048 7.401376 18 C 5.300062 7.432404 1.386281 6.881173 6.611704 19 C 8.318506 10.485822 6.509406 1.164058 9.194432 20 C 5.692438 7.940654 2.472604 5.407420 6.924403 21 C 6.617234 8.874053 3.747212 4.842583 7.802617 22 C 7.343269 9.602713 4.894785 3.517695 8.424074 23 C 7.262212 9.491006 5.109297 2.596319 8.255012 24 C 6.425886 8.620381 4.265983 3.519458 7.424358 25 C 5.589563 7.808266 2.881768 4.845008 6.719214 26 C 4.055755 4.430622 4.463485 11.409681 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839616 28 C 5.524668 5.146719 6.578030 12.908794 5.692114 29 C 6.217500 5.594142 7.251882 13.997627 6.361202 30 C 5.953486 5.482482 6.727267 13.860712 6.256015 31 C 4.940819 4.918774 5.398184 12.632996 5.474142 32 H 2.103556 2.154953 6.416794 9.759282 1.081486 33 H 3.243496 2.150198 6.219423 12.367878 3.153792 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328997 10.978972 6.179064 36 H 6.953417 8.976822 3.356831 7.734302 8.252941 37 H 6.989987 9.194500 4.087991 5.644859 8.195956 38 H 8.177699 10.414650 5.852716 3.499389 9.225663 39 H 6.675608 8.765907 4.903840 3.502966 7.558318 40 H 5.166404 7.287886 2.534128 5.657288 6.276670 41 H 4.228659 4.635251 4.978289 10.789602 4.648787 42 H 7.164974 6.321446 8.324476 15.000791 7.187258 43 H 6.746978 6.142487 7.483596 14.768901 7.018764 44 H 3.277392 3.968189 4.107340 11.024121 4.132696 45 H 2.535655 4.196438 2.790276 9.268687 3.762808 46 H 5.687136 7.043860 3.015936 9.683660 6.734165 47 H 6.678587 7.986054 3.477745 10.571395 7.798028 48 H 6.129367 7.019376 4.199104 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839645 2.560430 1.576646 0.000000 15 C 5.955028 3.943734 2.581659 1.542998 0.000000 16 C 5.494364 2.990897 2.542629 1.510831 2.493529 17 C 7.261067 4.824200 4.853284 3.934833 4.695002 18 C 6.732999 4.423396 4.308083 3.689690 4.370025 19 C 10.461974 9.020312 8.979731 8.952989 9.299982 20 C 7.455192 5.406361 5.323036 4.954544 5.503703 21 C 8.450710 6.459981 6.576342 6.173003 6.796805 22 C 9.335297 7.541114 7.644753 7.373209 7.915212 23 C 9.339589 7.728714 7.677717 7.573314 7.968035 24 C 8.447503 6.873335 6.637536 6.622653 6.903589 25 C 7.465208 5.671224 5.379092 5.257739 5.591164 26 C 3.363770 2.533351 1.531971 2.554482 3.018545 27 C 3.803821 3.607200 2.546751 3.642399 3.686853 28 C 4.470396 4.749687 3.823032 4.790443 4.678272 29 C 4.767808 5.110318 4.368944 5.147441 5.117932 30 C 4.418306 4.416985 3.863430 4.443593 4.657450 31 C 3.717395 3.128002 2.571962 3.144826 3.636055 32 H 3.138525 4.477089 5.251035 6.673111 7.691522 33 H 1.080547 2.874770 3.636395 4.919985 5.984800 34 H 4.428831 2.671647 1.936098 2.499129 3.104789 35 H 4.944519 2.752072 2.175208 1.092636 2.158390 36 H 8.175172 5.781235 5.911569 4.970528 5.693281 37 H 8.692505 6.618067 6.870914 6.340936 7.073400 38 H 10.173032 8.404990 8.607867 8.304324 8.892418 39 H 8.694600 7.323437 6.973255 7.095634 7.244829 40 H 6.912841 5.176269 4.657660 4.632757 4.822725 41 H 4.095697 3.850354 2.741600 3.885201 3.842426 42 H 5.598916 6.158142 5.452425 6.197552 6.080320 43 H 5.053352 5.094370 4.710337 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090204 2.184583 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092088 47 H 6.900922 4.734089 3.531663 2.178263 1.093110 48 H 5.943032 4.266726 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240320 1.373156 0.000000 19 C 7.765058 6.629788 5.717121 0.000000 20 C 3.609849 2.541793 1.473841 4.243363 0.000000 21 C 4.741154 3.036160 2.509909 3.727223 1.406598 22 C 5.999467 4.417012 3.784519 2.459011 2.431236 23 C 6.349332 5.222582 4.284870 1.432261 2.811103 24 C 5.560732 4.957472 3.775612 2.459585 2.431184 25 C 4.174102 3.774970 2.495434 3.728722 1.405860 26 C 3.890185 6.287363 5.799798 10.353085 6.810901 27 C 4.902586 7.284082 6.604128 10.597027 7.425407 28 C 6.157433 8.576382 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986424 9.604042 30 C 5.900508 8.259617 8.009960 12.798765 9.145807 31 C 4.557067 6.896621 6.654447 11.550821 7.813004 32 H 6.813901 8.004846 7.126751 9.001737 7.231147 33 H 5.774344 7.670241 7.277718 11.373770 8.147366 34 H 2.464734 4.231027 3.215684 7.145231 3.823088 35 H 2.122963 4.278783 4.347014 9.832940 5.719949 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849111 2.747062 2.735174 4.591390 2.165415 38 H 6.887006 5.078578 4.657248 2.680439 3.413715 39 H 6.200221 5.896180 4.644257 2.681811 3.413599 40 H 3.794740 4.047219 2.696452 4.600994 2.154768 41 H 4.924590 7.188426 6.333146 9.841114 6.968465 42 H 7.672282 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815426 8.707099 13.688719 9.917884 44 H 3.397535 5.168690 5.038036 9.929325 6.162313 45 H 2.575460 3.963343 3.574813 8.177105 4.521081 46 H 2.783469 4.827234 4.220250 8.618568 5.118714 47 H 2.696963 4.495285 4.407332 9.460204 5.595796 48 H 3.447897 5.727349 5.427439 10.283470 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389008 0.000000 26 C 8.091474 9.135618 9.089961 7.973391 6.759102 27 C 8.764948 9.676662 9.432022 8.202517 7.113296 28 C 10.149880 11.062949 10.795313 9.544507 8.478428 29 C 10.910424 11.923003 11.781927 10.585801 9.438526 30 C 10.386730 11.498554 11.520025 10.418404 9.182858 31 C 9.028807 10.163314 10.244701 9.194603 7.928291 32 H 8.019766 8.475815 8.202852 7.425345 6.908988 33 H 9.167879 10.137258 10.201104 9.294307 8.232413 34 H 5.159258 6.051428 5.892467 4.765136 3.574223 35 H 6.827534 8.099611 8.429978 7.566755 6.188543 36 H 2.935936 4.260323 5.288816 5.299863 4.300952 37 H 1.084561 2.134521 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878658 3.413699 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325476 9.122886 8.746886 7.465564 6.477602 42 H 11.987348 12.989379 12.819945 11.603456 10.477556 43 H 11.112269 12.276354 12.381253 11.325779 10.057522 44 H 7.137696 8.297818 8.607945 7.820596 6.580361 45 H 5.474280 6.574623 6.867472 6.135383 4.941904 46 H 6.477250 7.467115 7.349813 6.190002 4.958014 47 H 6.793910 7.952834 8.113475 7.147506 5.833637 48 H 7.861906 8.968238 8.973441 7.858465 6.573310 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668116 5.668109 6.494371 7.253730 7.254659 33 H 3.222725 3.760163 4.177560 4.167124 3.677530 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016422 5.075919 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396800 9.210318 10.581562 11.228750 10.581304 38 H 10.115251 10.701861 12.090332 12.920865 12.450181 39 H 8.191815 8.236937 9.526303 10.660173 10.634141 40 H 5.936415 6.174351 7.517576 8.527198 8.363699 41 H 2.151893 1.081700 2.148229 3.409453 3.875860 42 H 3.920586 3.412100 2.150667 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010501 4.951684 5.010472 4.072196 45 H 3.476076 4.509611 5.736615 6.161269 5.452695 46 H 3.342628 3.675427 4.754652 5.459827 5.241312 47 H 4.028253 4.749416 5.661034 5.982881 5.427300 48 H 2.688411 3.216318 3.951591 4.259317 3.868847 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042743 5.011311 0.000000 35 H 2.849768 7.157187 4.820023 3.499917 0.000000 36 H 7.893341 8.808122 8.587887 5.272214 5.222105 37 H 9.201199 8.479073 9.343120 5.691439 6.843138 38 H 11.099173 9.236221 10.977267 7.076059 8.968535 39 H 9.486249 7.470552 9.568429 5.042895 8.102218 40 H 7.167573 6.531429 7.644520 2.781331 5.646532 41 H 3.373382 5.334798 4.315716 3.190510 4.540008 42 H 3.394406 8.036112 4.931850 6.955332 6.082562 43 H 2.138414 8.038538 4.167481 6.578486 4.591671 44 H 2.823940 5.170999 2.687103 3.653163 2.573109 45 H 4.121289 4.614708 3.794133 2.565370 3.034668 46 H 4.265049 7.477754 6.328303 2.686699 3.066683 47 H 4.448892 8.646092 6.897708 3.914226 2.517372 48 H 3.085089 7.941744 5.816241 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312731 0.000000 38 H 4.718425 2.458101 0.000000 39 H 6.313986 4.962959 4.309254 0.000000 40 H 4.774488 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881030 10.169854 7.397829 5.493242 42 H 11.135477 12.311219 13.992558 11.637087 9.546256 43 H 9.760280 11.223702 13.196612 11.594172 9.280585 44 H 6.059257 7.155219 9.108445 8.329616 6.131689 45 H 4.868611 5.583981 7.396826 6.698109 4.619537 46 H 5.837514 6.911112 8.490756 6.415575 4.082763 47 H 5.385319 6.977676 8.879559 7.567024 5.182372 48 H 6.721984 8.139692 9.955735 8.124234 5.739756 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100633 1.771372 0.000000 46 H 3.521127 6.412929 6.073299 4.787250 4.433184 47 H 4.921443 6.895501 6.004258 4.926907 4.844361 48 H 3.581125 5.154393 4.561887 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2268627748 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= 0.000004 0.000001 -0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 3681. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1107 310. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 3681. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 3688 3687. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 3 cycles NFock= 3 Conv=0.63D-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 -0.000000006 0.000001052 0.000000513 2 9 0.000000374 0.000001303 0.000000773 3 9 -0.000000653 0.000000092 -0.000000229 4 8 -0.000000226 -0.000000119 -0.000000130 5 7 0.000000922 -0.000000325 0.000000283 6 7 0.000000977 -0.000000717 0.000000092 7 7 0.000001458 -0.000000776 0.000000194 8 7 -0.000000246 0.000000136 -0.000000070 9 7 -0.000000454 -0.000002314 -0.000001247 10 6 0.000001290 -0.000000999 0.000000027 11 6 0.000001145 -0.000000213 0.000000426 12 6 0.000000713 0.000000262 0.000000324 13 6 0.000000031 0.000000305 0.000000203 14 6 -0.000000260 0.000000839 0.000000239 15 6 -0.000000891 0.000000913 0.000000061 16 6 -0.000000181 0.000000614 0.000000217 17 6 0.000000004 0.000000527 0.000000239 18 6 -0.000000174 0.000000104 0.000000022 19 6 -0.000000481 -0.000001862 -0.000001111 20 6 -0.000000243 -0.000000410 -0.000000302 21 6 -0.000000019 -0.000000548 -0.000000242 22 6 -0.000000082 -0.000001034 -0.000000500 23 6 -0.000000327 -0.000001415 -0.000000762 24 6 -0.000000562 -0.000001279 -0.000000836 25 6 -0.000000480 -0.000000798 -0.000000596 26 6 -0.000000055 0.000000524 0.000000202 27 6 -0.000000342 0.000000224 -0.000000015 28 6 -0.000000399 0.000000401 0.000000000 29 6 -0.000000209 0.000000848 0.000000316 30 6 0.000000038 0.000001159 0.000000558 31 6 0.000000142 0.000000974 0.000000483 32 1 0.000001377 -0.000001487 -0.000000114 33 1 0.000001233 0.000000130 0.000000573 34 1 -0.000000205 -0.000000205 -0.000000206 35 1 -0.000000052 0.000001141 0.000000519 36 1 0.000000071 0.000000607 0.000000310 37 1 0.000000214 -0.000000277 -0.000000045 38 1 0.000000078 -0.000001123 -0.000000498 39 1 -0.000000785 -0.000001548 -0.000001051 40 1 -0.000000661 -0.000000695 -0.000000595 41 1 -0.000000478 -0.000000137 -0.000000256 42 1 -0.000000268 0.000000961 0.000000340 43 1 0.000000216 0.000001508 0.000000803 44 1 0.000000853 0.000000565 0.000000639 45 1 0.000000709 0.000000109 0.000000338 46 1 -0.000001089 0.000000597 -0.000000176 47 1 -0.000001065 0.000001275 0.000000143 48 1 -0.000000950 0.000001115 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002314 RMS 0.000000704 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 0.000000065 RMS 0.000000017 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 24 DE= 5.00D-12 DEPred=-1.57D-12 R=-3.18D+00 Trust test=-3.18D+00 RLast= 1.16D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 -1 ITU= 1 -1 1 0 Eigenvalues --- 0.00095 0.00229 0.00251 0.00397 0.00584 Eigenvalues --- 0.00804 0.00912 0.01281 0.01461 0.01570 Eigenvalues --- 0.01737 0.01834 0.01944 0.01995 0.02021 Eigenvalues --- 0.02083 0.02095 0.02118 0.02132 0.02135 Eigenvalues --- 0.02143 0.02163 0.02165 0.02186 0.02189 Eigenvalues --- 0.02196 0.02216 0.02227 0.02237 0.02314 Eigenvalues --- 0.02399 0.02433 0.02777 0.03129 0.04465 Eigenvalues --- 0.04499 0.04941 0.05088 0.05403 0.05505 Eigenvalues --- 0.05557 0.05934 0.06514 0.06655 0.07218 Eigenvalues --- 0.07640 0.08068 0.08241 0.09705 0.12537 Eigenvalues --- 0.14483 0.15258 0.15829 0.15943 0.15981 Eigenvalues --- 0.16001 0.16003 0.16003 0.16011 0.16016 Eigenvalues --- 0.16049 0.16058 0.16249 0.17162 0.18143 Eigenvalues --- 0.19218 0.19765 0.20620 0.21903 0.22024 Eigenvalues --- 0.22412 0.22941 0.23095 0.23155 0.23542 Eigenvalues --- 0.24117 0.24379 0.24689 0.24812 0.24997 Eigenvalues --- 0.25027 0.25058 0.25360 0.25713 0.26401 Eigenvalues --- 0.27197 0.28050 0.28563 0.29365 0.29880 Eigenvalues --- 0.31999 0.33812 0.34215 0.34381 0.34483 Eigenvalues --- 0.34545 0.34881 0.34921 0.35343 0.35360 Eigenvalues --- 0.35392 0.35411 0.35465 0.35479 0.35598 Eigenvalues --- 0.35810 0.35894 0.36098 0.36468 0.36705 Eigenvalues --- 0.37374 0.39031 0.40816 0.41611 0.42325 Eigenvalues --- 0.43121 0.43647 0.44174 0.44838 0.45781 Eigenvalues --- 0.46294 0.46339 0.46590 0.46815 0.47135 Eigenvalues --- 0.47550 0.48387 0.48886 0.49340 0.50515 Eigenvalues --- 0.51519 0.51945 0.52493 0.54055 0.57495 Eigenvalues --- 0.63143 0.67606 1.25833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-3.25073232D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.72194 0.39704 -0.20894 0.06635 0.02361 Iteration 1 RMS(Cart)= 0.00000378 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 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=-1.161226D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974257 6.702291 2 9 0 -2.003604 10.818829 2.785166 3 9 0 2.377392 9.356585 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122461 11.237029 5.083702 6 7 0 2.148460 10.961319 5.935465 7 7 0 2.686647 12.699818 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757895 4.173528 12.013763 10 6 0 3.055035 11.863421 5.589429 11 6 0 1.466717 12.272551 4.286436 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166802 14 6 0 -1.346059 8.335225 4.375395 15 6 0 -1.366486 7.102225 3.447960 16 6 0 -1.469266 7.886388 5.812745 17 6 0 -2.190471 7.267122 8.067147 18 6 0 -0.869117 7.017951 7.788770 19 6 0 2.976151 4.657913 11.300126 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335053 10.085868 22 6 0 0.806285 5.757106 10.939308 23 6 0 2.013031 5.252994 10.422828 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332041 5.916223 8.199009 26 6 0 0.073124 9.649833 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719079 0.621404 29 6 0 0.316214 10.501512 0.011888 30 6 0 -0.799851 10.866260 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012295 11.924387 6.088976 33 1 0 0.807965 12.677401 3.531634 34 1 0 0.943075 7.997893 5.319702 35 1 0 -2.206650 8.966006 4.140123 36 1 0 -2.741124 7.060349 8.972637 37 1 0 -1.038450 6.738939 10.504402 38 1 0 0.609172 5.700344 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529878 5.974444 7.135490 41 1 0 1.967518 8.683935 2.377047 42 1 0 0.431841 10.814376 -1.019281 43 1 0 -1.592286 11.475063 0.343990 44 1 0 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6.367799 9.582311 5.023588 5.969642 18 C 2.557795 6.385123 8.839272 4.121269 5.392996 19 C 8.221317 11.630106 12.338612 8.034464 9.239310 20 C 4.002160 7.673664 9.544342 4.799475 6.108557 21 C 4.720842 8.771603 10.908390 6.129624 7.113529 22 C 6.098264 10.000327 11.710610 7.017511 8.026060 23 C 6.793967 10.268678 11.294101 6.819317 8.068957 24 C 6.323052 9.352993 9.982309 5.652832 7.196788 25 C 5.005203 8.029431 9.038127 4.513228 6.169282 26 C 5.298883 2.384415 3.638253 2.369680 3.044402 27 C 6.463008 3.637004 2.356258 2.662905 3.697671 28 C 7.630495 4.090132 1.351893 4.051208 4.716338 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620617 4.816904 4.742491 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052566 6.951868 6.890896 4.829822 3.135950 33 H 6.819539 3.452018 5.160381 4.357120 2.140676 34 H 4.157750 4.802548 5.762084 0.977713 3.252673 35 H 2.853636 2.304363 6.251886 3.369038 4.138945 36 H 2.458822 7.277012 10.661111 6.086749 6.891717 37 H 4.443410 8.784284 11.437957 6.634337 7.367927 38 H 6.793159 10.863388 12.760694 8.040185 8.877471 39 H 7.147699 9.789881 9.819375 5.832961 7.517040 40 H 4.950536 7.408028 8.025553 3.658179 5.663093 41 H 6.608287 4.527045 2.592687 2.266844 3.815546 42 H 8.905948 4.517214 2.601568 6.011145 6.156459 43 H 7.389439 2.561087 4.520767 5.784942 5.467301 44 H 4.174276 2.322402 6.180023 3.373764 2.076538 45 H 3.529600 3.851924 6.799476 2.736348 2.047898 46 H 4.236055 4.669878 5.498452 2.648454 5.227071 47 H 3.475584 4.409977 6.601260 3.963082 5.996820 48 H 4.625336 3.488955 4.910828 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491784 6.496208 0.000000 9 N 9.252572 11.364254 7.656287 0.000000 10 C 1.324918 1.363704 5.795326 10.044925 0.000000 11 C 2.214362 1.324909 5.724867 11.426078 2.094740 12 C 2.449729 3.619804 3.403900 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488705 10.085372 5.769894 15 C 5.782313 7.002594 3.189834 10.402381 6.841398 16 C 4.749548 6.478199 1.305657 8.919706 6.027931 17 C 6.084199 8.091943 2.313684 7.780049 7.401377 18 C 5.300063 7.432406 1.386281 6.881173 6.611706 19 C 8.318508 10.485824 6.509406 1.164058 9.194434 20 C 5.692440 7.940655 2.472604 5.407420 6.924405 21 C 6.617241 8.874060 3.747213 4.842583 7.802625 22 C 7.343276 9.602720 4.894786 3.517695 8.424082 23 C 7.262213 9.491007 5.109297 2.596319 8.255014 24 C 6.425883 8.620377 4.265983 3.519458 7.424354 25 C 5.589559 7.808261 2.881767 4.845008 6.719209 26 C 4.055755 4.430622 4.463485 11.409682 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839616 28 C 5.524668 5.146719 6.578030 12.908793 5.692114 29 C 6.217501 5.594142 7.251882 13.997627 6.361203 30 C 5.953486 5.482482 6.727267 13.860712 6.256015 31 C 4.940820 4.918774 5.398184 12.632996 5.474142 32 H 2.103556 2.154953 6.416795 9.759285 1.081486 33 H 3.243496 2.150198 6.219424 12.367880 3.153792 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328997 10.978972 6.179064 36 H 6.953418 8.976823 3.356831 7.734303 8.252943 37 H 6.989998 9.194512 4.087993 5.644858 8.195968 38 H 8.177709 10.414661 5.852717 3.499389 9.225673 39 H 6.675600 8.765899 4.903839 3.502966 7.558309 40 H 5.166394 7.287876 2.534127 5.657288 6.276659 41 H 4.228659 4.635250 4.978289 10.789602 4.648787 42 H 7.164975 6.321446 8.324476 15.000791 7.187258 43 H 6.746978 6.142487 7.483596 14.768901 7.018764 44 H 3.277392 3.968189 4.107340 11.024122 4.132696 45 H 2.535655 4.196438 2.790276 9.268689 3.762809 46 H 5.687136 7.043860 3.015935 9.683659 6.734165 47 H 6.678587 7.986054 3.477745 10.571394 7.798028 48 H 6.129367 7.019375 4.199103 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839645 2.560430 1.576646 0.000000 15 C 5.955028 3.943734 2.581659 1.542998 0.000000 16 C 5.494364 2.990897 2.542629 1.510831 2.493529 17 C 7.261068 4.824201 4.853285 3.934833 4.695001 18 C 6.733000 4.423397 4.308083 3.689690 4.370025 19 C 10.461976 9.020313 8.979731 8.952989 9.299982 20 C 7.455193 5.406362 5.323036 4.954544 5.503702 21 C 8.450717 6.459986 6.576345 6.173003 6.796804 22 C 9.335303 7.541118 7.644755 7.373210 7.915211 23 C 9.339591 7.728715 7.677717 7.573314 7.968035 24 C 8.447499 6.873333 6.637534 6.622652 6.903589 25 C 7.465204 5.671221 5.379090 5.257738 5.591164 26 C 3.363770 2.533352 1.531971 2.554482 3.018544 27 C 3.803821 3.607201 2.546751 3.642399 3.686853 28 C 4.470397 4.749687 3.823032 4.790442 4.678272 29 C 4.767809 5.110319 4.368945 5.147441 5.117931 30 C 4.418306 4.416985 3.863430 4.443593 4.657449 31 C 3.717395 3.128002 2.571962 3.144826 3.636055 32 H 3.138525 4.477089 5.251034 6.673111 7.691522 33 H 1.080547 2.874770 3.636396 4.919985 5.984800 34 H 4.428831 2.671647 1.936098 2.499129 3.104789 35 H 4.944519 2.752072 2.175208 1.092636 2.158390 36 H 8.175173 5.781236 5.911569 4.970528 5.693281 37 H 8.692516 6.618075 6.870918 6.340937 7.073399 38 H 10.173041 8.404996 8.607870 8.304325 8.892416 39 H 8.694593 7.323432 6.973251 7.095633 7.244829 40 H 6.912832 5.176262 4.657655 4.632756 4.822727 41 H 4.095697 3.850354 2.741600 3.885201 3.842426 42 H 5.598917 6.158142 5.452425 6.197552 6.080320 43 H 5.053352 5.094370 4.710337 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090204 2.184582 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092088 47 H 6.900922 4.734089 3.531663 2.178263 1.093110 48 H 5.943031 4.266726 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373156 0.000000 19 C 7.765057 6.629789 5.717121 0.000000 20 C 3.609849 2.541793 1.473841 4.243363 0.000000 21 C 4.741155 3.036160 2.509909 3.727223 1.406598 22 C 5.999467 4.417012 3.784519 2.459011 2.431236 23 C 6.349332 5.222583 4.284870 1.432261 2.811103 24 C 5.560731 4.957472 3.775612 2.459585 2.431184 25 C 4.174101 3.774970 2.495434 3.728722 1.405860 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597027 7.425407 28 C 6.157433 8.576383 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986424 9.604042 30 C 5.900508 8.259617 8.009961 12.798765 9.145807 31 C 4.557068 6.896621 6.654447 11.550822 7.813004 32 H 6.813901 8.004847 7.126753 9.001740 7.231149 33 H 5.774345 7.670242 7.277719 11.373771 8.147367 34 H 2.464734 4.231027 3.215684 7.145231 3.823089 35 H 2.122963 4.278783 4.347015 9.832940 5.719949 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849112 2.747061 2.735175 4.591390 2.165415 38 H 6.887007 5.078577 4.657248 2.680439 3.413715 39 H 6.200220 5.896180 4.644257 2.681811 3.413599 40 H 3.794739 4.047220 2.696452 4.600994 2.154768 41 H 4.924590 7.188426 6.333146 9.841114 6.968465 42 H 7.672282 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397535 5.168691 5.038037 9.929326 6.162314 45 H 2.575460 3.963344 3.574814 8.177106 4.521082 46 H 2.783469 4.827233 4.220249 8.618567 5.118714 47 H 2.696963 4.495284 4.407332 9.460203 5.595795 48 H 3.447897 5.727349 5.427439 10.283469 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389008 0.000000 26 C 8.091476 9.135620 9.089961 7.973389 6.759100 27 C 8.764950 9.676664 9.432022 8.202515 7.113294 28 C 10.149883 11.062951 10.795313 9.544505 8.478426 29 C 10.910426 11.923005 11.781927 10.585800 9.438524 30 C 10.386732 11.498557 11.520025 10.418403 9.182856 31 C 9.028809 10.163317 10.244702 9.194601 7.928289 32 H 8.019774 8.475823 8.202854 7.425341 6.908983 33 H 9.167885 10.137263 10.201106 9.294304 8.232410 34 H 5.159261 6.051429 5.892467 4.765134 3.574220 35 H 6.827535 8.099612 8.429979 7.566754 6.188542 36 H 2.935935 4.260322 5.288816 5.299864 4.300953 37 H 1.084561 2.134521 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878657 3.413699 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325478 9.122888 8.746886 7.465562 6.477600 42 H 11.987350 12.989381 12.819945 11.603454 10.477554 43 H 11.112272 12.276356 12.381253 11.325777 10.057520 44 H 7.137701 8.297822 8.607946 7.820594 6.580359 45 H 5.474286 6.574628 6.867473 6.135380 4.941901 46 H 6.477248 7.467113 7.349812 6.190002 4.958015 47 H 6.793908 7.952832 8.113474 7.147507 5.833638 48 H 7.861905 8.968237 8.973440 7.858465 6.573310 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668116 5.668109 6.494371 7.253730 7.254659 33 H 3.222726 3.760164 4.177560 4.167125 3.677531 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016422 5.075919 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581566 11.228755 10.581308 38 H 10.115255 10.701864 12.090335 12.920868 12.450184 39 H 8.191812 8.236933 9.526299 10.660169 10.634138 40 H 5.936411 6.174346 7.517571 8.527194 8.363694 41 H 2.151893 1.081700 2.148229 3.409453 3.875860 42 H 3.920586 3.412100 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010502 4.951685 5.010473 4.072196 45 H 3.476076 4.509612 5.736615 6.161269 5.452695 46 H 3.342628 3.675426 4.754652 5.459826 5.241311 47 H 4.028253 4.749415 5.661033 5.982881 5.427299 48 H 2.688410 3.216317 3.951591 4.259316 3.868846 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042743 5.011311 0.000000 35 H 2.849767 7.157187 4.820023 3.499916 0.000000 36 H 7.893342 8.808124 8.587888 5.272215 5.222105 37 H 9.201203 8.479085 9.343130 5.691443 6.843140 38 H 11.099177 9.236233 10.977275 7.076061 8.968536 39 H 9.486245 7.470543 9.568422 5.042892 8.102216 40 H 7.167568 6.531417 7.644512 2.781325 5.646530 41 H 3.373382 5.334798 4.315716 3.190510 4.540008 42 H 3.394406 8.036112 4.931851 6.955332 6.082562 43 H 2.138414 8.038538 4.167482 6.578486 4.591671 44 H 2.823940 5.170999 2.687103 3.653163 2.573109 45 H 4.121289 4.614709 3.794133 2.565370 3.034668 46 H 4.265049 7.477754 6.328304 2.686700 3.066683 47 H 4.448891 8.646092 6.897708 3.914226 2.517372 48 H 3.085089 7.941744 5.816241 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312728 0.000000 38 H 4.718424 2.458101 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397825 5.493237 42 H 11.135477 12.311223 13.992561 11.637083 9.546252 43 H 9.760281 11.223706 13.196615 11.594168 9.280581 44 H 6.059258 7.155227 9.108452 8.329611 6.131682 45 H 4.868612 5.583990 7.396833 6.698104 4.619530 46 H 5.837514 6.911110 8.490754 6.415576 4.082765 47 H 5.385318 6.977673 8.879556 7.567026 5.182376 48 H 6.721984 8.139691 9.955734 8.124234 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100634 1.771372 0.000000 46 H 3.521127 6.412928 6.073298 4.787250 4.433184 47 H 4.921442 6.895501 6.004258 4.926907 4.844361 48 H 3.581125 5.154392 4.561887 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2268053209 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.chk" B after Tr= -0.000005 -0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1338 712. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2806 370. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 2 cycles NFock= 2 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 0.000000001 0.000001038 0.000000539 2 9 0.000000361 0.000001297 0.000000780 3 9 -0.000000673 0.000000098 -0.000000215 4 8 -0.000000212 -0.000000125 -0.000000150 5 7 0.000000842 -0.000000252 0.000000292 6 7 0.000001062 -0.000000808 0.000000124 7 7 0.000001385 -0.000000808 0.000000308 8 7 -0.000000189 0.000000142 -0.000000048 9 7 -0.000000506 -0.000002282 -0.000001292 10 6 0.000001261 -0.000000934 -0.000000060 11 6 0.000001313 -0.000000196 0.000000336 12 6 0.000000675 0.000000217 0.000000363 13 6 0.000000035 0.000000310 0.000000207 14 6 -0.000000243 0.000000814 0.000000226 15 6 -0.000000887 0.000000929 0.000000069 16 6 -0.000000192 0.000000626 0.000000220 17 6 -0.000000021 0.000000549 0.000000235 18 6 -0.000000225 0.000000097 -0.000000011 19 6 -0.000000345 -0.000001945 -0.000000991 20 6 -0.000000231 -0.000000423 -0.000000268 21 6 -0.000000025 -0.000000538 -0.000000254 22 6 -0.000000124 -0.000001003 -0.000000505 23 6 -0.000000374 -0.000001391 -0.000000783 24 6 -0.000000549 -0.000001283 -0.000000872 25 6 -0.000000504 -0.000000788 -0.000000615 26 6 -0.000000064 0.000000520 0.000000237 27 6 -0.000000303 0.000000220 -0.000000049 28 6 -0.000000401 0.000000409 -0.000000015 29 6 -0.000000210 0.000000838 0.000000331 30 6 0.000000073 0.000001152 0.000000533 31 6 0.000000133 0.000001004 0.000000479 32 1 0.000001357 -0.000001492 -0.000000112 33 1 0.000001200 0.000000122 0.000000554 34 1 -0.000000226 -0.000000204 -0.000000193 35 1 -0.000000068 0.000001158 0.000000515 36 1 0.000000080 0.000000614 0.000000291 37 1 0.000000226 -0.000000271 -0.000000044 38 1 0.000000088 -0.000001118 -0.000000477 39 1 -0.000000764 -0.000001573 -0.000001058 40 1 -0.000000661 -0.000000707 -0.000000604 41 1 -0.000000477 -0.000000140 -0.000000252 42 1 -0.000000273 0.000000962 0.000000346 43 1 0.000000212 0.000001511 0.000000800 44 1 0.000000849 0.000000581 0.000000621 45 1 0.000000711 0.000000104 0.000000362 46 1 -0.000001084 0.000000593 -0.000000172 47 1 -0.000001077 0.000001260 0.000000143 48 1 -0.000000952 0.000001117 0.000000130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002282 RMS 0.000000704 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 0.000000085 RMS 0.000000016 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 25 DE= -9.91D-11 DEPred=-1.16D-12 R= 8.54D+01 Trust test= 8.54D+01 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= -1 1 -1 1 0 Eigenvalues --- 0.00089 0.00229 0.00255 0.00392 0.00482 Eigenvalues --- 0.00806 0.00903 0.01311 0.01406 0.01567 Eigenvalues --- 0.01736 0.01834 0.01938 0.01989 0.02022 Eigenvalues --- 0.02083 0.02094 0.02119 0.02132 0.02135 Eigenvalues --- 0.02142 0.02162 0.02167 0.02180 0.02188 Eigenvalues --- 0.02195 0.02216 0.02227 0.02238 0.02320 Eigenvalues --- 0.02405 0.02431 0.02918 0.03173 0.04475 Eigenvalues --- 0.04514 0.04873 0.05096 0.05367 0.05513 Eigenvalues --- 0.05553 0.05914 0.06514 0.06659 0.07183 Eigenvalues --- 0.07606 0.08221 0.08255 0.09705 0.12572 Eigenvalues --- 0.14731 0.15195 0.15865 0.15941 0.15984 Eigenvalues --- 0.16001 0.16002 0.16004 0.16011 0.16017 Eigenvalues --- 0.16045 0.16064 0.16285 0.17235 0.18122 Eigenvalues --- 0.19250 0.19891 0.20346 0.21994 0.22010 Eigenvalues --- 0.22324 0.22958 0.23124 0.23249 0.23640 Eigenvalues --- 0.24051 0.24380 0.24707 0.24795 0.24998 Eigenvalues --- 0.25032 0.25103 0.25403 0.25708 0.26452 Eigenvalues --- 0.27414 0.28088 0.28439 0.29391 0.30068 Eigenvalues --- 0.32010 0.33805 0.34278 0.34360 0.34488 Eigenvalues --- 0.34546 0.34872 0.34912 0.35339 0.35368 Eigenvalues --- 0.35391 0.35421 0.35465 0.35488 0.35604 Eigenvalues --- 0.35814 0.35886 0.36123 0.36422 0.36842 Eigenvalues --- 0.37503 0.39103 0.40867 0.41562 0.42283 Eigenvalues --- 0.43005 0.43519 0.44529 0.44882 0.45900 Eigenvalues --- 0.46230 0.46307 0.46696 0.46899 0.47263 Eigenvalues --- 0.47570 0.48301 0.48855 0.49507 0.50361 Eigenvalues --- 0.51706 0.51989 0.52515 0.54049 0.57750 Eigenvalues --- 0.63169 0.67851 1.25868 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.02239282D-13. DidBck=T Rises=F RFO-DIIS coefs: 0.50462 0.39947 0.16862 -0.11539 0.04269 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57322 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04045 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65808 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62258 0.00000 0.00000 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0.00096 0.00000 0.00000 0.00000 0.00000 0.00096 D91 0.00705 0.00000 0.00000 0.00000 0.00000 0.00705 D92 -3.13156 0.00000 0.00000 0.00000 0.00000 -3.13156 D93 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D94 0.00230 0.00000 0.00000 0.00000 0.00000 0.00230 D95 -0.00391 0.00000 0.00000 0.00000 0.00000 -0.00391 D96 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D97 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 D98 -3.13344 0.00000 0.00000 0.00000 0.00000 -3.13344 D99 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D100 0.00491 0.00000 0.00000 0.00000 0.00000 0.00491 D101 -3.12923 0.00000 0.00000 0.00000 0.00000 -3.12923 D102 0.01135 0.00000 0.00000 0.00000 0.00000 0.01135 D103 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D104 3.14026 0.00000 0.00000 0.00000 0.00000 3.14026 D105 -0.01024 0.00000 0.00000 0.00000 0.00000 -0.01024 D106 3.12949 0.00000 0.00000 0.00000 0.00000 3.12949 D107 -3.13888 0.00000 0.00000 0.00000 0.00000 -3.13888 D108 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D109 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D110 -0.00040 0.00000 0.00000 0.00000 0.00000 -0.00040 D111 0.00085 0.00000 0.00000 0.00000 0.00000 0.00085 D112 -3.14097 0.00000 0.00000 0.00000 0.00000 -3.14097 D113 -3.14122 0.00000 0.00000 0.00000 0.00000 -3.14122 D114 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D115 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D116 -3.14141 0.00000 0.00000 0.00000 0.00000 -3.14141 D117 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D118 -3.14091 0.00000 0.00000 0.00000 0.00000 -3.14091 D119 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14125 D120 0.00109 0.00000 0.00000 0.00000 0.00000 0.00109 D121 3.13910 0.00000 0.00000 0.00000 0.00000 3.13910 D122 -0.00066 0.00000 0.00000 0.00000 0.00000 -0.00066 D123 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D124 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.034685D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7536 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7272 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3646 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3519 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4128 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9777 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3617 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3515 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4535 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3249 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3637 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3249 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3057 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3863 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1641 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0805 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5631 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0906 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0902 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5766 -DE/DX = 0.0 ! ! R22 R(13,26) 1.532 -DE/DX = 0.0 ! ! R23 R(14,15) 1.543 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5108 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0926 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0921 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0931 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0923 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3732 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0798 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4738 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4323 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4066 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4059 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3878 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0846 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4061 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0843 -DE/DX = 0.0 ! ! R39 R(23,24) 1.405 -DE/DX = 0.0 ! ! R40 R(24,25) 1.389 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0844 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0833 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3995 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3993 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3892 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0817 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3889 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3945 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0838 -DE/DX = 0.0 ! ! R50 R(30,31) 1.388 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3154 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.757 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.4038 -DE/DX = 0.0 ! ! A4 A(6,5,12) 120.9264 -DE/DX = 0.0 ! ! A5 A(11,5,12) 129.6581 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.3765 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.3497 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.6234 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.252 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5604 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.1861 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.618 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.9478 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.4317 -DE/DX = 0.0 ! ! A15 A(5,12,13) 113.2866 -DE/DX = 0.0 ! ! A16 A(5,12,44) 108.5766 -DE/DX = 0.0 ! ! A17 A(5,12,45) 106.3609 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.2673 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.5533 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.6341 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.8732 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.1987 -DE/DX = 0.0 ! ! A23 A(4,13,26) 107.094 -DE/DX = 0.0 ! ! A24 A(12,13,14) 109.2721 -DE/DX = 0.0 ! ! A25 A(12,13,26) 109.8694 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.5109 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.691 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.8615 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.7759 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.4725 -DE/DX = 0.0 ! ! A31 A(15,14,35) 108.7518 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.1874 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3376 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.2777 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6946 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.6368 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6165 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2129 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.4393 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.538 -DE/DX = 0.0 ! ! A41 A(8,16,14) 124.0025 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.662 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.5682 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.7554 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9554 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6223 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.4178 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2173 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1043 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6783 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9241 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1886 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.8793 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8754 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.2597 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.8629 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.0714 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.196 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.7325 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.9007 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.8598 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.2393 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.8869 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.3499 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.7615 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.564 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.6021 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.8297 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.9905 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7417 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.2678 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5366 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8797 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5837 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.0915 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.364 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5445 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.2087 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5245 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.2668 -DE/DX = 0.0 ! ! A81 A(2,31,26) 119.2383 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.4658 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2958 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9523 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.0624 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0437 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 178.469 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3572 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.3786 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.9035 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.5565 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.8044 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.0409 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 178.9112 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.095 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.5439 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -178.8361 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 1.7149 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -88.8614 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 148.2849 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 31.5427 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 89.7545 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -33.0993 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -149.8415 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) 0.0249 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.5859 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.0797 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6326 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.1016 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5268 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.4337 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -178.8324 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.7268 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) 179.9987 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 53.0884 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) 174.1074 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -64.4904 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) 175.0022 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -63.9788 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 57.4234 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -65.4858 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 55.5332 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) 176.9354 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -60.5755 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 61.8031 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -179.971 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) 178.6037 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -59.0177 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 59.2082 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 57.591 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) 179.9696 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -61.8046 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) -0.6405 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -179.8711 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 118.6541 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -60.5765 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -120.6889 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 60.0805 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 57.8119 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 177.8303 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -62.4504 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -65.3591 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 54.6593 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 174.3786 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 176.6289 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -63.3526 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 56.3667 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 135.1494 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -46.5934 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -101.19 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 77.0672 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 17.1737 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -164.5691 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.6782 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) -179.8916 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 177.926 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.2875 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 165.0626 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -15.0713 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -15.7642 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 164.1019 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.2986 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.7428 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.5694 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.3892 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.4717 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) 0.0568 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.3978 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.9263 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.3466 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8249 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.6254 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.8529 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8846 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0553 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.4042 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.4252 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) 179.9468 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1317 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.2241 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) 179.9608 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0065 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.533 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8079 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2814 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.2918 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.6502 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.0182 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.9238 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) -0.587 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 179.3063 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -179.8445 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0488 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9902 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0226 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0486 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9643 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.9788 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0022 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.0341 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9893 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.0043 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) -179.9609 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9806 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) 0.0627 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 179.8571 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0379 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.1852 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) 179.9197 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.977993 7.974257 6.702291 2 9 0 -2.003604 10.818829 2.785166 3 9 0 2.377392 9.356585 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122461 11.237029 5.083702 6 7 0 2.148460 10.961319 5.935465 7 7 0 2.686647 12.699818 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757895 4.173528 12.013763 10 6 0 3.055035 11.863421 5.589429 11 6 0 1.466717 12.272551 4.286436 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166802 14 6 0 -1.346059 8.335225 4.375395 15 6 0 -1.366486 7.102225 3.447960 16 6 0 -1.469266 7.886388 5.812745 17 6 0 -2.190471 7.267122 8.067147 18 6 0 -0.869117 7.017951 7.788770 19 6 0 2.976151 4.657913 11.300126 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335053 10.085868 22 6 0 0.806285 5.757106 10.939308 23 6 0 2.013031 5.252994 10.422828 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332041 5.916223 8.199009 26 6 0 0.073124 9.649833 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719079 0.621404 29 6 0 0.316214 10.501512 0.011888 30 6 0 -0.799851 10.866260 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012295 11.924387 6.088976 33 1 0 0.807965 12.677401 3.531634 34 1 0 0.943075 7.997893 5.319702 35 1 0 -2.206650 8.966006 4.140123 36 1 0 -2.741124 7.060349 8.972637 37 1 0 -1.038450 6.738939 10.504402 38 1 0 0.609172 5.700344 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529878 5.974444 7.135490 41 1 0 1.967518 8.683935 2.377047 42 1 0 0.431841 10.814376 -1.019281 43 1 0 -1.592286 11.475063 0.343990 44 1 0 -0.933249 11.093544 4.827817 45 1 0 -0.236615 10.124383 6.136705 46 1 0 -0.483635 6.482942 3.620356 47 1 0 -2.258438 6.499687 3.638377 48 1 0 -1.378543 7.408069 2.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680949 4.261712 4.815448 0.000000 5 N 5.484454 3.902620 5.648901 2.875897 0.000000 6 N 5.982565 5.213859 6.242679 3.111414 1.361687 7 N 7.676893 5.361743 5.751983 4.555013 2.200654 8 N 2.569350 5.292719 7.461231 2.800957 4.423346 9 N 9.382402 12.748408 13.241817 9.069440 10.240328 10 C 7.263710 5.877490 6.247754 4.107738 2.093554 11 C 6.638308 4.050956 5.339702 3.863248 1.351462 12 C 4.118933 3.024615 5.860365 2.437345 1.453486 13 C 4.066664 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905473 2.453585 3.875017 15 C 3.734711 3.828624 5.624747 2.981233 5.095794 16 C 1.753645 4.248642 7.199801 2.958911 4.298296 17 C 1.727155 6.367799 9.582311 5.023588 5.969642 18 C 2.557795 6.385123 8.839272 4.121269 5.392996 19 C 8.221317 11.630106 12.338612 8.034464 9.239310 20 C 4.002160 7.673664 9.544342 4.799475 6.108557 21 C 4.720842 8.771603 10.908390 6.129624 7.113529 22 C 6.098264 10.000327 11.710610 7.017511 8.026060 23 C 6.793967 10.268678 11.294101 6.819317 8.068957 24 C 6.323052 9.352993 9.982309 5.652832 7.196788 25 C 5.005203 8.029431 9.038127 4.513228 6.169282 26 C 5.298883 2.384415 3.638253 2.369680 3.044402 27 C 6.463008 3.637004 2.356258 2.662905 3.697671 28 C 7.630495 4.090132 1.351893 4.051208 4.716338 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620617 4.816904 4.742491 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052566 6.951868 6.890896 4.829822 3.135950 33 H 6.819539 3.452018 5.160381 4.357120 2.140676 34 H 4.157750 4.802548 5.762084 0.977713 3.252673 35 H 2.853636 2.304363 6.251886 3.369038 4.138945 36 H 2.458822 7.277012 10.661111 6.086749 6.891717 37 H 4.443410 8.784284 11.437957 6.634337 7.367927 38 H 6.793159 10.863388 12.760694 8.040185 8.877471 39 H 7.147699 9.789881 9.819375 5.832961 7.517040 40 H 4.950536 7.408028 8.025553 3.658179 5.663093 41 H 6.608287 4.527045 2.592687 2.266844 3.815546 42 H 8.905948 4.517214 2.601568 6.011145 6.156459 43 H 7.389439 2.561087 4.520767 5.784942 5.467301 44 H 4.174276 2.322402 6.180023 3.373764 2.076538 45 H 3.529600 3.851924 6.799476 2.736348 2.047898 46 H 4.236055 4.669878 5.498452 2.648454 5.227071 47 H 3.475584 4.409977 6.601260 3.963082 5.996820 48 H 4.625336 3.488955 4.910828 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491784 6.496208 0.000000 9 N 9.252572 11.364254 7.656287 0.000000 10 C 1.324918 1.363704 5.795326 10.044925 0.000000 11 C 2.214362 1.324909 5.724867 11.426078 2.094740 12 C 2.449729 3.619804 3.403900 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488705 10.085372 5.769894 15 C 5.782313 7.002594 3.189834 10.402381 6.841398 16 C 4.749548 6.478199 1.305657 8.919706 6.027931 17 C 6.084199 8.091943 2.313684 7.780049 7.401377 18 C 5.300063 7.432406 1.386281 6.881173 6.611706 19 C 8.318508 10.485824 6.509406 1.164058 9.194434 20 C 5.692440 7.940655 2.472604 5.407420 6.924405 21 C 6.617241 8.874060 3.747213 4.842583 7.802625 22 C 7.343276 9.602720 4.894786 3.517695 8.424082 23 C 7.262213 9.491007 5.109297 2.596319 8.255014 24 C 6.425883 8.620377 4.265983 3.519458 7.424354 25 C 5.589559 7.808261 2.881767 4.845008 6.719209 26 C 4.055755 4.430622 4.463485 11.409682 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839616 28 C 5.524668 5.146719 6.578030 12.908793 5.692114 29 C 6.217501 5.594142 7.251882 13.997627 6.361203 30 C 5.953486 5.482482 6.727267 13.860712 6.256015 31 C 4.940820 4.918774 5.398184 12.632996 5.474142 32 H 2.103556 2.154953 6.416795 9.759285 1.081486 33 H 3.243496 2.150198 6.219424 12.367880 3.153792 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328997 10.978972 6.179064 36 H 6.953418 8.976823 3.356831 7.734303 8.252943 37 H 6.989998 9.194512 4.087993 5.644858 8.195968 38 H 8.177709 10.414661 5.852717 3.499389 9.225673 39 H 6.675600 8.765899 4.903839 3.502966 7.558309 40 H 5.166394 7.287876 2.534127 5.657288 6.276659 41 H 4.228659 4.635250 4.978289 10.789602 4.648787 42 H 7.164975 6.321446 8.324476 15.000791 7.187258 43 H 6.746978 6.142487 7.483596 14.768901 7.018764 44 H 3.277392 3.968189 4.107340 11.024122 4.132696 45 H 2.535655 4.196438 2.790276 9.268689 3.762809 46 H 5.687136 7.043860 3.015935 9.683659 6.734165 47 H 6.678587 7.986054 3.477745 10.571394 7.798028 48 H 6.129367 7.019375 4.199103 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839645 2.560430 1.576646 0.000000 15 C 5.955028 3.943734 2.581659 1.542998 0.000000 16 C 5.494364 2.990897 2.542629 1.510831 2.493529 17 C 7.261068 4.824201 4.853285 3.934833 4.695001 18 C 6.733000 4.423397 4.308083 3.689690 4.370025 19 C 10.461976 9.020313 8.979731 8.952989 9.299982 20 C 7.455193 5.406362 5.323036 4.954544 5.503702 21 C 8.450717 6.459986 6.576345 6.173003 6.796804 22 C 9.335303 7.541118 7.644755 7.373210 7.915211 23 C 9.339591 7.728715 7.677717 7.573314 7.968035 24 C 8.447499 6.873333 6.637534 6.622652 6.903589 25 C 7.465204 5.671221 5.379090 5.257738 5.591164 26 C 3.363770 2.533352 1.531971 2.554482 3.018544 27 C 3.803821 3.607201 2.546751 3.642399 3.686853 28 C 4.470397 4.749687 3.823032 4.790442 4.678272 29 C 4.767809 5.110319 4.368945 5.147441 5.117931 30 C 4.418306 4.416985 3.863430 4.443593 4.657449 31 C 3.717395 3.128002 2.571962 3.144826 3.636055 32 H 3.138525 4.477089 5.251034 6.673111 7.691522 33 H 1.080547 2.874770 3.636396 4.919985 5.984800 34 H 4.428831 2.671647 1.936098 2.499129 3.104789 35 H 4.944519 2.752072 2.175208 1.092636 2.158390 36 H 8.175173 5.781236 5.911569 4.970528 5.693281 37 H 8.692516 6.618075 6.870918 6.340937 7.073399 38 H 10.173041 8.404996 8.607870 8.304325 8.892416 39 H 8.694593 7.323432 6.973251 7.095633 7.244829 40 H 6.912832 5.176262 4.657655 4.632756 4.822727 41 H 4.095697 3.850354 2.741600 3.885201 3.842426 42 H 5.598917 6.158142 5.452425 6.197552 6.080320 43 H 5.053352 5.094370 4.710337 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090204 2.184582 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092088 47 H 6.900922 4.734089 3.531663 2.178263 1.093110 48 H 5.943031 4.266726 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373156 0.000000 19 C 7.765057 6.629789 5.717121 0.000000 20 C 3.609849 2.541793 1.473841 4.243363 0.000000 21 C 4.741155 3.036160 2.509909 3.727223 1.406598 22 C 5.999467 4.417012 3.784519 2.459011 2.431236 23 C 6.349332 5.222583 4.284870 1.432261 2.811103 24 C 5.560731 4.957472 3.775612 2.459585 2.431184 25 C 4.174101 3.774970 2.495434 3.728722 1.405860 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597027 7.425407 28 C 6.157433 8.576383 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986424 9.604042 30 C 5.900508 8.259617 8.009961 12.798765 9.145807 31 C 4.557068 6.896621 6.654447 11.550822 7.813004 32 H 6.813901 8.004847 7.126753 9.001740 7.231149 33 H 5.774345 7.670242 7.277719 11.373771 8.147367 34 H 2.464734 4.231027 3.215684 7.145231 3.823089 35 H 2.122963 4.278783 4.347015 9.832940 5.719949 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849112 2.747061 2.735175 4.591390 2.165415 38 H 6.887007 5.078577 4.657248 2.680439 3.413715 39 H 6.200220 5.896180 4.644257 2.681811 3.413599 40 H 3.794739 4.047220 2.696452 4.600994 2.154768 41 H 4.924590 7.188426 6.333146 9.841114 6.968465 42 H 7.672282 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397535 5.168691 5.038037 9.929326 6.162314 45 H 2.575460 3.963344 3.574814 8.177106 4.521082 46 H 2.783469 4.827233 4.220249 8.618567 5.118714 47 H 2.696963 4.495284 4.407332 9.460203 5.595795 48 H 3.447897 5.727349 5.427439 10.283469 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389008 0.000000 26 C 8.091476 9.135620 9.089961 7.973389 6.759100 27 C 8.764950 9.676664 9.432022 8.202515 7.113294 28 C 10.149883 11.062951 10.795313 9.544505 8.478426 29 C 10.910426 11.923005 11.781927 10.585800 9.438524 30 C 10.386732 11.498557 11.520025 10.418403 9.182856 31 C 9.028809 10.163317 10.244702 9.194601 7.928289 32 H 8.019774 8.475823 8.202854 7.425341 6.908983 33 H 9.167885 10.137263 10.201106 9.294304 8.232410 34 H 5.159261 6.051429 5.892467 4.765134 3.574220 35 H 6.827535 8.099612 8.429979 7.566754 6.188542 36 H 2.935935 4.260322 5.288816 5.299864 4.300953 37 H 1.084561 2.134521 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878657 3.413699 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325478 9.122888 8.746886 7.465562 6.477600 42 H 11.987350 12.989381 12.819945 11.603454 10.477554 43 H 11.112272 12.276356 12.381253 11.325777 10.057520 44 H 7.137701 8.297822 8.607946 7.820594 6.580359 45 H 5.474286 6.574628 6.867473 6.135380 4.941901 46 H 6.477248 7.467113 7.349812 6.190002 4.958015 47 H 6.793908 7.952832 8.113474 7.147507 5.833638 48 H 7.861905 8.968237 8.973440 7.858465 6.573310 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668116 5.668109 6.494371 7.253730 7.254659 33 H 3.222726 3.760164 4.177560 4.167125 3.677531 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016422 5.075919 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581566 11.228755 10.581308 38 H 10.115255 10.701864 12.090335 12.920868 12.450184 39 H 8.191812 8.236933 9.526299 10.660169 10.634138 40 H 5.936411 6.174346 7.517571 8.527194 8.363694 41 H 2.151893 1.081700 2.148229 3.409453 3.875860 42 H 3.920586 3.412100 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010502 4.951685 5.010473 4.072196 45 H 3.476076 4.509612 5.736615 6.161269 5.452695 46 H 3.342628 3.675426 4.754652 5.459826 5.241311 47 H 4.028253 4.749415 5.661033 5.982881 5.427299 48 H 2.688410 3.216317 3.951591 4.259316 3.868846 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042743 5.011311 0.000000 35 H 2.849767 7.157187 4.820023 3.499916 0.000000 36 H 7.893342 8.808124 8.587888 5.272215 5.222105 37 H 9.201203 8.479085 9.343130 5.691443 6.843140 38 H 11.099177 9.236233 10.977275 7.076061 8.968536 39 H 9.486245 7.470543 9.568422 5.042892 8.102216 40 H 7.167568 6.531417 7.644512 2.781325 5.646530 41 H 3.373382 5.334798 4.315716 3.190510 4.540008 42 H 3.394406 8.036112 4.931851 6.955332 6.082562 43 H 2.138414 8.038538 4.167482 6.578486 4.591671 44 H 2.823940 5.170999 2.687103 3.653163 2.573109 45 H 4.121289 4.614709 3.794133 2.565370 3.034668 46 H 4.265049 7.477754 6.328304 2.686700 3.066683 47 H 4.448891 8.646092 6.897708 3.914226 2.517372 48 H 3.085089 7.941744 5.816241 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312728 0.000000 38 H 4.718424 2.458101 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397825 5.493237 42 H 11.135477 12.311223 13.992561 11.637083 9.546252 43 H 9.760281 11.223706 13.196615 11.594168 9.280581 44 H 6.059258 7.155227 9.108452 8.329611 6.131682 45 H 4.868612 5.583990 7.396833 6.698104 4.619530 46 H 5.837514 6.911110 8.490754 6.415576 4.082765 47 H 5.385318 6.977673 8.879556 7.567026 5.182376 48 H 6.721984 8.139691 9.955734 8.124234 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100634 1.771372 0.000000 46 H 3.521127 6.412928 6.073298 4.787250 4.433184 47 H 4.921442 6.895501 6.004258 4.926907 4.844361 48 H 3.581125 5.154392 4.561887 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.93488 -24.72485 -24.71103 -19.15227 -14.42525 Alpha occ. eigenvalues -- -14.36113 -14.35891 -14.34315 -14.32760 -10.28528 Alpha occ. eigenvalues -- -10.28076 -10.27802 -10.27685 -10.25474 -10.24899 Alpha occ. eigenvalues -- -10.24124 -10.24123 -10.23892 -10.23733 -10.23370 Alpha occ. eigenvalues -- -10.22884 -10.22550 -10.22202 -10.21995 -10.21911 Alpha occ. eigenvalues -- -10.21363 -10.21354 -10.21114 -10.21034 -10.20680 Alpha occ. eigenvalues -- -10.18897 -7.99608 -5.95991 -5.95626 -5.95344 Alpha occ. eigenvalues -- -1.23208 -1.22215 -1.07811 -1.03791 -0.98734 Alpha occ. eigenvalues -- -0.91427 -0.90538 -0.88227 -0.88071 -0.84565 Alpha occ. eigenvalues -- -0.82879 -0.81890 -0.80350 -0.78069 -0.77053 Alpha occ. eigenvalues -- -0.76000 -0.74355 -0.73625 -0.67788 -0.66525 Alpha occ. eigenvalues -- -0.65036 -0.63610 -0.63174 -0.62552 -0.60878 Alpha occ. eigenvalues -- -0.59786 -0.59504 -0.56587 -0.56397 -0.54714 Alpha occ. eigenvalues -- -0.53974 -0.53690 -0.52578 -0.51762 -0.50142 Alpha occ. eigenvalues -- -0.49165 -0.48360 -0.48029 -0.47440 -0.46562 Alpha occ. eigenvalues -- -0.46446 -0.46235 -0.45356 -0.44641 -0.44306 Alpha occ. eigenvalues -- -0.44110 -0.43764 -0.43263 -0.42936 -0.42677 Alpha occ. eigenvalues -- -0.41916 -0.41243 -0.40578 -0.40417 -0.38849 Alpha occ. eigenvalues -- -0.38619 -0.38284 -0.38102 -0.37481 -0.37072 Alpha occ. eigenvalues -- -0.36639 -0.35961 -0.35467 -0.35234 -0.34489 Alpha occ. eigenvalues -- -0.33723 -0.33162 -0.30672 -0.30222 -0.29197 Alpha occ. eigenvalues -- -0.29009 -0.28710 -0.28045 -0.27543 -0.26952 Alpha occ. eigenvalues -- -0.26129 -0.24729 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0.51912 0.52104 0.52728 Alpha virt. eigenvalues -- 0.53493 0.53644 0.53899 0.54719 0.54956 Alpha virt. eigenvalues -- 0.55376 0.55977 0.56290 0.56952 0.57308 Alpha virt. eigenvalues -- 0.57516 0.57702 0.57945 0.58529 0.58803 Alpha virt. eigenvalues -- 0.59035 0.59483 0.59718 0.60705 0.61124 Alpha virt. eigenvalues -- 0.62108 0.62299 0.63412 0.64080 0.64347 Alpha virt. eigenvalues -- 0.64676 0.65173 0.65258 0.66252 0.66859 Alpha virt. eigenvalues -- 0.68622 0.69065 0.69477 0.70117 0.71253 Alpha virt. eigenvalues -- 0.71538 0.72422 0.72921 0.74057 0.75458 Alpha virt. eigenvalues -- 0.75800 0.76181 0.77076 0.77117 0.77473 Alpha virt. eigenvalues -- 0.78136 0.78317 0.78735 0.79162 0.80268 Alpha virt. eigenvalues -- 0.80520 0.80907 0.81128 0.81506 0.82621 Alpha virt. eigenvalues -- 0.82825 0.82945 0.83736 0.84201 0.84990 Alpha virt. eigenvalues -- 0.85252 0.85982 0.86418 0.86883 0.87204 Alpha virt. eigenvalues -- 0.87598 0.88013 0.88739 0.89264 0.90473 Alpha virt. eigenvalues -- 0.91140 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0.000000 0.000000 40 H 0.000000 0.000000 0.000000 0.001503 0.000000 -0.000007 41 H 0.005343 0.000000 0.000001 -0.000302 -0.000025 0.000000 42 H 0.004019 0.000000 0.000000 0.000000 0.000000 0.000000 43 H -0.030753 0.000000 0.000015 0.000000 0.000002 0.000000 44 H 0.000453 0.000006 0.001161 0.000033 0.001033 0.000000 45 H 0.000128 -0.000016 -0.000105 0.002610 0.000178 -0.000001 46 H 0.000050 0.000000 0.000000 0.000075 0.005085 0.000000 47 H 0.000072 0.000000 0.000000 -0.000049 -0.003242 0.000000 48 H 0.001694 0.000000 0.000000 -0.000035 -0.003413 0.000000 37 38 39 40 41 42 1 S -0.000049 0.000000 0.000000 0.000050 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 -0.000015 -0.000020 3 F 0.000000 0.000000 0.000000 0.000000 -0.000898 -0.001126 4 O 0.000000 0.000000 0.000000 0.000089 0.016671 0.000000 5 N 0.000000 0.000000 0.000000 0.000000 -0.000032 0.000000 6 N 0.000000 0.000000 0.000000 -0.000003 0.000011 0.000000 7 N 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 8 N 0.000006 0.000001 0.000000 0.010761 0.000003 0.000000 9 N -0.000001 0.000565 0.000547 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000028 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 -0.000030 0.000000 12 C 0.000000 0.000000 0.000000 0.000005 0.000509 0.000000 13 C 0.000000 0.000000 0.000000 -0.000028 -0.014593 0.000006 14 C 0.000000 0.000000 0.000000 -0.000007 0.000430 0.000000 15 C 0.000000 0.000000 0.000000 0.000001 0.000042 0.000000 16 C -0.000004 0.000000 0.000000 -0.000213 -0.000007 0.000000 17 C 0.005229 0.000004 0.000002 0.000357 0.000000 0.000000 18 C -0.011593 -0.000177 -0.000169 -0.012453 0.000000 0.000000 19 C -0.000222 -0.006571 -0.006688 -0.000207 0.000000 0.000000 20 C -0.036643 0.003098 0.003114 -0.038570 0.000000 0.000000 21 C 0.366597 -0.031002 0.000554 0.005126 0.000000 0.000000 22 C -0.034748 0.373414 0.004472 0.000539 0.000000 0.000000 23 C 0.003733 -0.041062 -0.041599 0.003805 0.000000 0.000000 24 C 0.000559 0.004440 0.374469 -0.037281 0.000000 0.000000 25 C 0.005197 0.000587 -0.031259 0.371520 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.033030 -0.000060 27 C 0.000000 0.000000 0.000000 0.000000 0.364003 0.006044 28 C 0.000000 0.000000 0.000000 0.000000 -0.038139 -0.033576 29 C 0.000000 0.000000 0.000000 0.000000 0.006056 0.366555 30 C 0.000000 0.000000 0.000000 0.000000 -0.000239 -0.033982 31 C 0.000000 0.000000 0.000000 0.000000 0.005343 0.004019 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001503 -0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002146 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.588564 -0.005211 0.000016 -0.000150 0.000000 0.000000 38 H -0.005211 0.571460 -0.000147 0.000015 0.000000 0.000000 39 H 0.000016 -0.000147 0.570646 -0.005049 0.000000 0.000000 40 H -0.000150 0.000015 -0.005049 0.572857 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.555338 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.570009 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005860 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000066 0.000072 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000146 -0.000680 0.000107 0.003001 -0.000252 2 F 0.000016 0.014963 0.000134 -0.000005 -0.000003 0.000041 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003362 -0.002254 0.011482 0.000159 0.000023 5 N 0.000000 -0.032303 -0.032373 -0.000001 0.000001 0.000000 6 N 0.000000 0.003084 0.004820 0.000000 0.000000 0.000000 7 N 0.000000 0.000124 -0.000211 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002735 0.004439 -0.000338 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000235 0.000047 0.000000 0.000000 0.000000 11 C -0.000003 -0.001022 0.004215 0.000000 0.000000 0.000000 12 C 0.000005 0.357489 0.368141 0.000414 -0.000068 0.000065 13 C -0.000131 -0.029408 -0.032764 -0.006703 0.004337 -0.008250 14 C 0.000000 0.001028 -0.009737 -0.033413 -0.029157 -0.028414 15 C 0.000001 -0.000127 0.000051 0.382670 0.378933 0.378335 16 C 0.000000 0.000317 0.006482 -0.008573 -0.003192 0.005326 17 C 0.000000 0.000001 -0.000116 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000551 0.000029 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -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 0.006046 -0.008972 0.005240 -0.001732 0.000074 0.008036 27 C 0.000243 -0.000172 -0.000084 0.000469 0.000015 0.000321 28 C 0.003332 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031715 -0.000014 0.000000 -0.000001 0.000000 -0.000018 30 C 0.360842 0.000188 0.000000 0.000004 0.000000 -0.000018 31 C -0.030753 0.000453 0.000128 0.000050 0.000072 0.001694 32 H 0.000000 0.000006 -0.000016 0.000000 0.000000 0.000000 33 H 0.000015 0.001161 -0.000105 0.000000 0.000000 0.000000 34 H 0.000000 0.000033 0.002610 0.000075 -0.000049 -0.000035 35 H 0.000002 0.001033 0.000178 0.005085 -0.003242 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000066 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000072 0.000003 -0.000002 42 H -0.005860 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.568393 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.566374 -0.023342 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023342 0.556914 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.571720 -0.028537 -0.026671 47 H 0.000000 -0.000001 -0.000003 -0.028537 0.586635 -0.027979 48 H -0.000001 -0.000006 -0.000005 -0.026671 -0.027979 0.576549 Mulliken charges: 1 1 S 0.286057 2 F -0.303756 3 F -0.303012 4 O -0.591446 5 N -0.258497 6 N -0.292425 7 N -0.495584 8 N -0.518495 9 N -0.519577 10 C 0.210436 11 C 0.278653 12 C -0.068633 13 C 0.269000 14 C -0.123591 15 C -0.309779 16 C 0.089805 17 C -0.343406 18 C 0.267664 19 C 0.252770 20 C 0.102032 21 C -0.130866 22 C -0.089973 23 C 0.095831 24 C -0.085950 25 C -0.120149 26 C -0.001723 27 C -0.160454 28 C 0.355449 29 C -0.142708 30 C -0.137374 31 C 0.309785 32 H 0.125798 33 H 0.148878 34 H 0.337650 35 H 0.130455 36 H 0.166628 37 H 0.116573 38 H 0.130588 39 H 0.131092 40 H 0.127276 41 H 0.138972 42 H 0.128126 43 H 0.129574 44 H 0.145709 45 H 0.149504 46 H 0.128993 47 H 0.119469 48 H 0.124630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286057 2 F -0.303756 3 F -0.303012 4 O -0.253796 5 N -0.258497 6 N -0.292425 7 N -0.495584 8 N -0.518495 9 N -0.519577 10 C 0.336235 11 C 0.427531 12 C 0.226580 13 C 0.269000 14 C 0.006864 15 C 0.063312 16 C 0.089805 17 C -0.176777 18 C 0.267664 19 C 0.252770 20 C 0.102032 21 C -0.014293 22 C 0.040616 23 C 0.095831 24 C 0.045142 25 C 0.007127 26 C -0.001723 27 C -0.021482 28 C 0.355449 29 C -0.014582 30 C -0.007800 31 C 0.309785 Electronic spatial extent (au): = 100134.5785 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4378 Y= 0.5842 Z= -2.9615 Tot= 10.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0876 YY= -195.3791 ZZ= -228.3343 XY= -84.8556 XZ= -79.7711 YZ= -6.4504 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5127 YY= 12.2212 ZZ= -20.7339 XY= -84.8556 XZ= -79.7711 YZ= -6.4504 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9717 YYY= -5075.2121 ZZZ= -3834.4349 XYY= -889.4659 XXY= -1660.2844 XXZ= -1196.5171 XZZ= -904.5211 YZZ= -1538.6870 YYZ= -1193.2038 XYZ= -491.0061 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4049.1740 YYYY= -93186.1179 ZZZZ= -58066.3353 XXXY= -2062.6170 XXXZ= -2671.6538 YYYX= -10576.2445 YYYZ= -26911.0446 ZZZX= -11419.0607 ZZZY= -23582.0237 XXYY= -15965.6588 XXZZ= -10718.2320 YYZZ= -21535.1036 XXYZ= -8339.9509 YYXZ= -4408.4514 ZZXY= -4813.2234 N-N= 3.103226805321D+03 E-N=-1.040729457980D+04 KE= 1.781556838440D+03 1\1\GINC-JACEK-WORKSTATION\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1S1\JACOL \15-Dec-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int=ultrafin e scrf(cpcm, solvent=chloroform)\\gaussian input\\0,1\S,-2.9779929582, 7.9742569565,6.7022910156\F,-2.0036037135,10.8188285089,2.7851657381\F ,2.3773923804,9.3565850882,-0.0930884345\O,1.1043070507,8.4301533933,4 .4576828997\N,1.1224609166,11.2370292136,5.0837018786\N,2.148460226,10 .9613191341,5.9354651564\N,2.6866469332,12.6998177347,4.5772932833\N,- 0.4887333543,7.3697614842,6.5029577858\N,3.7578953014,4.1735278975,12. 0137627835\C,3.055035404,11.8634205034,5.5894287456\C,1.466716698,12.2 725511412,4.2864360241\C,-0.0985167962,10.4487534619,5.1050766139\C,-0 .0442069373,9.1997960454,4.16680177\C,-1.3460591341,8.335224836,4.3753 950402\C,-1.3664855137,7.1022246182,3.4479595507\C,-1.4692657135,7.886 3880445,5.8127454281\C,-2.190470581,7.2671222302,8.0671473355\C,-0.869 116769,7.0179505352,7.7887701581\C,2.9761508894,4.6579134887,11.300125 5655\C,0.1198747829,6.4193336995,8.7029697957\C,-0.1230375188,6.335053 4898,10.0858682648\C,0.8062845849,5.7571063803,10.9393075021\C,2.01303 0835,5.2529938663,10.4228281106\C,2.2708627555,5.3388964849,9.04437951 51\C,1.3320406311,5.9162232692,8.1990092415\C,0.0731236515,9.649833470 5,2.7071324396\C,1.1872972011,9.2921255905,1.939513492\C,1.2884877979, 9.7190790056,0.62140403\C,0.3162141293,10.5015115525,0.0118878467\C,-0 .7998514283,10.8662603583,0.764157618\C,-0.898197956,10.4388589015,2.0 810381415\H,4.0122952196,11.9243874027,6.0889763733\H,0.8079654104,12. 6774011194,3.531634267\H,0.9430751999,7.9978926844,5.3197022061\H,-2.2 066496379,8.9660056967,4.1401234365\H,-2.7411244049,7.0603488677,8.972 6370375\H,-1.0384495754,6.7389387644,10.5044024326\H,0.6091716512,5.70 03438089,12.0040438183\H,3.201139845,4.9513494931,8.6439279596\H,1.529 8777898,5.9744444098,7.1354904235\H,1.9675175479,8.6839347761,2.377047 1971\H,0.4318412668,10.8143764457,-1.0192807211\H,-1.5922863656,11.475 0625444,0.3439899418\H,-0.9332492936,11.0935435476,4.8278172767\H,-0.2 366152091,10.1243825339,6.1367051503\H,-0.4836349466,6.4829420057,3.62 03561943\H,-2.2584382809,6.4996869204,3.6383772569\H,-1.3785430113,7.4 080685948,2.3993934137\\Version=ES64L-G09RevD.01\HF=-1795.4395487\RMSD =3.524e-09\RMSF=7.044e-07\Dipole=-4.1065627,0.2298382,-1.1651526\Quadr upole=6.3289948,9.0861869,-15.4151817,-63.0880495,-59.3078357,-4.79569 12\PG=C01 [X(C22H17F2N5O1S1)]\\@ THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 10 hours 41 minutes 11.0 seconds. File lengths (MBytes): RWF= 298 Int= 0 D2E= 0 Chk= 27 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 09:45:39 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=7,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=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-11970.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.9779929582,7.9742569565,6.7022910156 F,0,-2.0036037135,10.8188285089,2.7851657381 F,0,2.3773923804,9.3565850882,-0.0930884345 O,0,1.1043070507,8.4301533933,4.4576828997 N,0,1.1224609166,11.2370292136,5.0837018786 N,0,2.148460226,10.9613191341,5.9354651564 N,0,2.6866469332,12.6998177347,4.5772932833 N,0,-0.4887333543,7.3697614842,6.5029577858 N,0,3.7578953014,4.1735278975,12.0137627835 C,0,3.055035404,11.8634205034,5.5894287456 C,0,1.466716698,12.2725511412,4.2864360241 C,0,-0.0985167962,10.4487534619,5.1050766139 C,0,-0.0442069373,9.1997960454,4.16680177 C,0,-1.3460591341,8.335224836,4.3753950402 C,0,-1.3664855137,7.1022246182,3.4479595507 C,0,-1.4692657135,7.8863880445,5.8127454281 C,0,-2.190470581,7.2671222302,8.0671473355 C,0,-0.869116769,7.0179505352,7.7887701581 C,0,2.9761508894,4.6579134887,11.3001255655 C,0,0.1198747829,6.4193336995,8.7029697957 C,0,-0.1230375188,6.3350534898,10.0858682648 C,0,0.8062845849,5.7571063803,10.9393075021 C,0,2.013030835,5.2529938663,10.4228281106 C,0,2.2708627555,5.3388964849,9.0443795151 C,0,1.3320406311,5.9162232692,8.1990092415 C,0,0.0731236515,9.6498334705,2.7071324396 C,0,1.1872972011,9.2921255905,1.939513492 C,0,1.2884877979,9.7190790056,0.62140403 C,0,0.3162141293,10.5015115525,0.0118878467 C,0,-0.7998514283,10.8662603583,0.764157618 C,0,-0.898197956,10.4388589015,2.0810381415 H,0,4.0122952196,11.9243874027,6.0889763733 H,0,0.8079654104,12.6774011194,3.531634267 H,0,0.9430751999,7.9978926844,5.3197022061 H,0,-2.2066496379,8.9660056967,4.1401234365 H,0,-2.7411244049,7.0603488677,8.9726370375 H,0,-1.0384495754,6.7389387644,10.5044024326 H,0,0.6091716512,5.7003438089,12.0040438183 H,0,3.201139845,4.9513494931,8.6439279596 H,0,1.5298777898,5.9744444098,7.1354904235 H,0,1.9675175479,8.6839347761,2.3770471971 H,0,0.4318412668,10.8143764457,-1.0192807211 H,0,-1.5922863656,11.4750625444,0.3439899418 H,0,-0.9332492936,11.0935435476,4.8278172767 H,0,-0.2366152091,10.1243825339,6.1367051503 H,0,-0.4836349466,6.4829420057,3.6203561943 H,0,-2.2584382809,6.4996869204,3.6383772569 H,0,-1.3785430113,7.4080685948,2.3993934137 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7536 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7272 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3646 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3519 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4128 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9777 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3617 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3515 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4535 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3249 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3637 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3249 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3057 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.3863 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1641 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0805 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5631 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0902 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5766 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.532 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.543 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5108 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0926 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0921 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0931 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.0923 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3732 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0798 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4738 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4323 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4066 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4059 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3878 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0846 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4061 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0843 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.405 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.389 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0844 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0833 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3995 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3993 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3892 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0817 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3889 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3945 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0838 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.388 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3154 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.757 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.4038 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 120.9264 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 129.6581 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 102.3765 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 102.3497 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 112.6234 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.252 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.5604 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 123.1861 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.618 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.9478 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.4317 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 113.2866 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 108.5766 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 106.3609 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.2673 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.5533 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.6341 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.8732 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.1987 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 107.094 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 109.2721 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 109.8694 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.5109 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.691 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.8615 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.7759 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.4725 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 108.7518 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.1874 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3376 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.2777 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6946 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.6368 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.6165 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2129 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.4393 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.538 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 124.0025 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.662 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.5682 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.7554 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 113.9554 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6223 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.4178 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2173 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1043 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6783 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9241 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1886 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.8793 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8754 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.2597 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.8629 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.0714 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.196 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.7325 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.9007 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.8598 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.2393 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.8869 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.3499 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.7615 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.564 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.6021 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.8297 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.9905 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7417 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.2678 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5366 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8797 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5837 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.0915 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.364 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.5445 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.2087 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.5245 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.2668 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 119.2383 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.4658 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2958 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9523 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.0624 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0437 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 178.469 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.3572 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.3786 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 71.9035 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -48.5565 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -168.8044 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.0409 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 178.9112 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.095 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.5439 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -178.8361 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 1.7149 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -88.8614 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 148.2849 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 31.5427 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 89.7545 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -33.0993 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -149.8415 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) 0.0249 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.5859 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.0797 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.6326 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.1016 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.5268 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.4337 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) -178.8324 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.7268 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) 179.9987 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 53.0884 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) 174.1074 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -64.4904 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) 175.0022 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -63.9788 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 57.4234 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -65.4858 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 55.5332 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) 176.9354 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -60.5755 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 61.8031 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -179.971 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) 178.6037 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -59.0177 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 59.2082 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 57.591 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) 179.9696 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -61.8046 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) -0.6405 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -179.8711 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 118.6541 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -60.5765 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -120.6889 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 60.0805 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 57.8119 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 177.8303 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -62.4504 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -65.3591 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 54.6593 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 174.3786 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 176.6289 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -63.3526 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 56.3667 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 135.1494 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -46.5934 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -101.19 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 77.0672 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 17.1737 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -164.5691 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.6782 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) -179.8916 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 177.926 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.2875 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 165.0626 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -15.0713 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -15.7642 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 164.1019 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.2986 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -1.7428 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.5694 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 178.3892 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.4717 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) 0.0568 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.3978 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.9263 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.3466 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8249 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -178.6254 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.8529 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8846 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0553 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.4042 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.4252 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) 179.9468 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1317 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.2241 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) 179.9608 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0065 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.533 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8079 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2814 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.2918 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.6502 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.0182 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.9238 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) -0.587 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 179.3063 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -179.8445 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.0488 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) 179.9902 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) -0.0226 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.0486 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.9643 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.9788 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) -0.0022 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.0341 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) -179.9893 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.0043 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) -179.9609 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9806 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) 0.0627 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 179.8571 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0379 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -0.1852 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) 179.9197 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 -2.977993 7.974257 6.702291 2 9 0 -2.003604 10.818829 2.785166 3 9 0 2.377392 9.356585 -0.093088 4 8 0 1.104307 8.430153 4.457683 5 7 0 1.122461 11.237029 5.083702 6 7 0 2.148460 10.961319 5.935465 7 7 0 2.686647 12.699818 4.577293 8 7 0 -0.488733 7.369761 6.502958 9 7 0 3.757895 4.173528 12.013763 10 6 0 3.055035 11.863421 5.589429 11 6 0 1.466717 12.272551 4.286436 12 6 0 -0.098517 10.448753 5.105077 13 6 0 -0.044207 9.199796 4.166802 14 6 0 -1.346059 8.335225 4.375395 15 6 0 -1.366486 7.102225 3.447960 16 6 0 -1.469266 7.886388 5.812745 17 6 0 -2.190471 7.267122 8.067147 18 6 0 -0.869117 7.017951 7.788770 19 6 0 2.976151 4.657913 11.300126 20 6 0 0.119875 6.419334 8.702970 21 6 0 -0.123038 6.335053 10.085868 22 6 0 0.806285 5.757106 10.939308 23 6 0 2.013031 5.252994 10.422828 24 6 0 2.270863 5.338896 9.044380 25 6 0 1.332041 5.916223 8.199009 26 6 0 0.073124 9.649833 2.707132 27 6 0 1.187297 9.292126 1.939513 28 6 0 1.288488 9.719079 0.621404 29 6 0 0.316214 10.501512 0.011888 30 6 0 -0.799851 10.866260 0.764158 31 6 0 -0.898198 10.438859 2.081038 32 1 0 4.012295 11.924387 6.088976 33 1 0 0.807965 12.677401 3.531634 34 1 0 0.943075 7.997893 5.319702 35 1 0 -2.206650 8.966006 4.140123 36 1 0 -2.741124 7.060349 8.972637 37 1 0 -1.038450 6.738939 10.504402 38 1 0 0.609172 5.700344 12.004044 39 1 0 3.201140 4.951349 8.643928 40 1 0 1.529878 5.974444 7.135490 41 1 0 1.967518 8.683935 2.377047 42 1 0 0.431841 10.814376 -1.019281 43 1 0 -1.592286 11.475063 0.343990 44 1 0 -0.933249 11.093544 4.827817 45 1 0 -0.236615 10.124383 6.136705 46 1 0 -0.483635 6.482942 3.620356 47 1 0 -2.258438 6.499687 3.638377 48 1 0 -1.378543 7.408069 2.399393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.938106 0.000000 3 F 8.761744 5.442024 0.000000 4 O 4.680949 4.261712 4.815448 0.000000 5 N 5.484454 3.902620 5.648901 2.875897 0.000000 6 N 5.982565 5.213859 6.242679 3.111414 1.361687 7 N 7.676893 5.361743 5.751983 4.555013 2.200654 8 N 2.569350 5.292719 7.461231 2.800957 4.423346 9 N 9.382402 12.748408 13.241817 9.069440 10.240328 10 C 7.263710 5.877490 6.247754 4.107738 2.093554 11 C 6.638308 4.050956 5.339702 3.863248 1.351462 12 C 4.118933 3.024615 5.860365 2.437345 1.453486 13 C 4.066664 2.892995 4.902590 1.412815 2.520345 14 C 2.864952 3.021503 5.905473 2.453585 3.875017 15 C 3.734711 3.828624 5.624747 2.981233 5.095794 16 C 1.753645 4.248642 7.199801 2.958911 4.298296 17 C 1.727155 6.367799 9.582311 5.023588 5.969642 18 C 2.557795 6.385123 8.839272 4.121269 5.392996 19 C 8.221317 11.630106 12.338612 8.034464 9.239310 20 C 4.002160 7.673664 9.544342 4.799475 6.108557 21 C 4.720842 8.771603 10.908390 6.129624 7.113529 22 C 6.098264 10.000327 11.710610 7.017511 8.026060 23 C 6.793967 10.268678 11.294101 6.819317 8.068957 24 C 6.323052 9.352993 9.982309 5.652832 7.196788 25 C 5.005203 8.029431 9.038127 4.513228 6.169282 26 C 5.298883 2.384415 3.638253 2.369680 3.044402 27 C 6.463008 3.637004 2.356258 2.662905 3.697671 28 C 7.630495 4.090132 1.351893 4.051208 4.716338 29 C 7.874028 3.629506 2.360155 4.967566 5.187901 30 C 6.954812 2.352816 3.620617 4.816904 4.742491 31 C 5.635227 1.364586 4.077700 3.700455 3.706228 32 H 8.052566 6.951868 6.890896 4.829822 3.135950 33 H 6.819539 3.452018 5.160381 4.357120 2.140676 34 H 4.157750 4.802548 5.762084 0.977713 3.252673 35 H 2.853636 2.304363 6.251886 3.369038 4.138945 36 H 2.458822 7.277012 10.661111 6.086749 6.891717 37 H 4.443410 8.784284 11.437957 6.634337 7.367927 38 H 6.793159 10.863388 12.760694 8.040185 8.877471 39 H 7.147699 9.789881 9.819375 5.832961 7.517040 40 H 4.950536 7.408028 8.025553 3.658179 5.663093 41 H 6.608287 4.527045 2.592687 2.266844 3.815546 42 H 8.905948 4.517214 2.601568 6.011145 6.156459 43 H 7.389439 2.561087 4.520767 5.784942 5.467301 44 H 4.174276 2.322402 6.180023 3.373764 2.076538 45 H 3.529600 3.851924 6.799476 2.736348 2.047898 46 H 4.236055 4.669878 5.498452 2.648454 5.227071 47 H 3.475584 4.409977 6.601260 3.963082 5.996820 48 H 4.625336 3.488955 4.910828 3.383158 5.302968 6 7 8 9 10 6 N 0.000000 7 N 2.270827 0.000000 8 N 4.491784 6.496208 0.000000 9 N 9.252572 11.364254 7.656287 0.000000 10 C 1.324918 1.363704 5.795326 10.044925 0.000000 11 C 2.214362 1.324909 5.724867 11.426078 2.094740 12 C 2.449729 3.619804 3.403900 10.098530 3.490096 13 C 3.322487 4.458275 3.000709 10.064499 4.327131 14 C 4.641320 5.945852 2.488705 10.085372 5.769894 15 C 5.782313 7.002594 3.189834 10.402381 6.841398 16 C 4.749548 6.478199 1.305657 8.919706 6.027931 17 C 6.084199 8.091943 2.313684 7.780049 7.401377 18 C 5.300063 7.432406 1.386281 6.881173 6.611706 19 C 8.318508 10.485824 6.509406 1.164058 9.194434 20 C 5.692440 7.940655 2.472604 5.407420 6.924405 21 C 6.617241 8.874060 3.747213 4.842583 7.802625 22 C 7.343276 9.602720 4.894786 3.517695 8.424082 23 C 7.262213 9.491007 5.109297 2.596319 8.255014 24 C 6.425883 8.620377 4.265983 3.519458 7.424354 25 C 5.589559 7.808261 2.881767 4.845008 6.719209 26 C 4.055755 4.430622 4.463485 11.409682 4.701000 27 C 4.435952 4.562707 5.227771 11.588724 4.839616 28 C 5.524668 5.146719 6.578030 12.908793 5.692114 29 C 6.217501 5.594142 7.251882 13.997627 6.361203 30 C 5.953486 5.482482 6.727267 13.860712 6.256015 31 C 4.940820 4.918774 5.398184 12.632996 5.474142 32 H 2.103556 2.154953 6.416795 9.759285 1.081486 33 H 3.243496 2.150198 6.219424 12.367880 3.153792 34 H 3.257915 5.069449 1.960795 8.207279 4.413098 35 H 5.115810 6.170642 3.328997 10.978972 6.179064 36 H 6.953418 8.976823 3.356831 7.734303 8.252943 37 H 6.989998 9.194512 4.087993 5.644858 8.195968 38 H 8.177709 10.414661 5.852717 3.499389 9.225673 39 H 6.675600 8.765899 4.903839 3.502966 7.558309 40 H 5.166394 7.287876 2.534127 5.657288 6.276659 41 H 4.228659 4.635250 4.978289 10.789602 4.648787 42 H 7.164975 6.321446 8.324476 15.000791 7.187258 43 H 6.746978 6.142487 7.483596 14.768901 7.018764 44 H 3.277392 3.968189 4.107340 11.024122 4.132696 45 H 2.535655 4.196438 2.790276 9.268689 3.762809 46 H 5.687136 7.043860 3.015935 9.683659 6.734165 47 H 6.678587 7.986054 3.477745 10.571394 7.798028 48 H 6.129367 7.019375 4.199103 11.370196 7.048624 11 12 13 14 15 11 C 0.000000 12 C 2.538970 0.000000 13 C 3.426226 1.563075 0.000000 14 C 4.839645 2.560430 1.576646 0.000000 15 C 5.955028 3.943734 2.581659 1.542998 0.000000 16 C 5.494364 2.990897 2.542629 1.510831 2.493529 17 C 7.261068 4.824201 4.853285 3.934833 4.695001 18 C 6.733000 4.423397 4.308083 3.689690 4.370025 19 C 10.461976 9.020313 8.979731 8.952989 9.299982 20 C 7.455193 5.406362 5.323036 4.954544 5.503702 21 C 8.450717 6.459986 6.576345 6.173003 6.796804 22 C 9.335303 7.541118 7.644755 7.373210 7.915211 23 C 9.339591 7.728715 7.677717 7.573314 7.968035 24 C 8.447499 6.873333 6.637534 6.622652 6.903589 25 C 7.465204 5.671221 5.379090 5.257738 5.591164 26 C 3.363770 2.533352 1.531971 2.554482 3.018544 27 C 3.803821 3.607201 2.546751 3.642399 3.686853 28 C 4.470397 4.749687 3.823032 4.790442 4.678272 29 C 4.767809 5.110319 4.368945 5.147441 5.117931 30 C 4.418306 4.416985 3.863430 4.443593 4.657449 31 C 3.717395 3.128002 2.571962 3.144826 3.636055 32 H 3.138525 4.477089 5.251034 6.673111 7.691522 33 H 1.080547 2.874770 3.636396 4.919985 5.984800 34 H 4.428831 2.671647 1.936098 2.499129 3.104789 35 H 4.944519 2.752072 2.175208 1.092636 2.158390 36 H 8.175173 5.781236 5.911569 4.970528 5.693281 37 H 8.692516 6.618075 6.870918 6.340937 7.073399 38 H 10.173041 8.404996 8.607870 8.304325 8.892416 39 H 8.694593 7.323432 6.973251 7.095633 7.244829 40 H 6.912832 5.176262 4.657655 4.632756 4.822727 41 H 4.095697 3.850354 2.741600 3.885201 3.842426 42 H 5.598917 6.158142 5.452425 6.197552 6.080320 43 H 5.053352 5.094370 4.710337 5.115803 5.367246 44 H 2.728184 1.090599 2.193996 2.825495 4.245271 45 H 3.307486 1.090204 2.184582 2.744843 4.199928 46 H 6.145495 4.252102 2.805886 2.178259 1.092088 47 H 6.900922 4.734089 3.531663 2.178263 1.093110 48 H 5.943031 4.266726 2.848591 2.182947 1.092326 16 17 18 19 20 16 C 0.000000 17 C 2.446621 0.000000 18 C 2.240321 1.373156 0.000000 19 C 7.765057 6.629789 5.717121 0.000000 20 C 3.609849 2.541793 1.473841 4.243363 0.000000 21 C 4.741155 3.036160 2.509909 3.727223 1.406598 22 C 5.999467 4.417012 3.784519 2.459011 2.431236 23 C 6.349332 5.222583 4.284870 1.432261 2.811103 24 C 5.560731 4.957472 3.775612 2.459585 2.431184 25 C 4.174101 3.774970 2.495434 3.728722 1.405860 26 C 3.890185 6.287363 5.799799 10.353085 6.810902 27 C 4.902586 7.284082 6.604129 10.597027 7.425407 28 C 6.157433 8.576383 7.957543 11.937282 8.807138 29 C 6.608839 9.035040 8.603494 12.986424 9.604042 30 C 5.900508 8.259617 8.009961 12.798765 9.145807 31 C 4.557068 6.896621 6.654447 11.550822 7.813004 32 H 6.813901 8.004847 7.126753 9.001740 7.231149 33 H 5.774345 7.670242 7.277719 11.373771 8.147367 34 H 2.464734 4.231027 3.215684 7.145231 3.823089 35 H 2.122963 4.278783 4.347015 9.832940 5.719949 36 H 3.504979 1.079762 2.215344 6.623906 2.944306 37 H 4.849112 2.747061 2.735175 4.591390 2.165415 38 H 6.887007 5.078577 4.657248 2.680439 3.413715 39 H 6.200220 5.896180 4.644257 2.681811 3.413599 40 H 3.794739 4.047220 2.696452 4.600994 2.154768 41 H 4.924590 7.188426 6.333146 9.841114 6.968465 42 H 7.672282 10.100629 9.679210 14.005118 10.674075 43 H 6.542248 8.815427 8.707099 13.688720 9.917885 44 H 3.397535 5.168691 5.038037 9.929326 6.162314 45 H 2.575460 3.963344 3.574814 8.177106 4.521082 46 H 2.783469 4.827233 4.220249 8.618567 5.118714 47 H 2.696963 4.495284 4.407332 9.460203 5.595795 48 H 3.447897 5.727349 5.427439 10.283469 6.554230 21 22 23 24 25 21 C 0.000000 22 C 1.387812 0.000000 23 C 2.418095 1.406100 0.000000 24 C 2.794242 2.431181 1.404983 0.000000 25 C 2.419278 2.794812 2.418469 1.389008 0.000000 26 C 8.091476 9.135620 9.089961 7.973389 6.759100 27 C 8.764950 9.676664 9.432022 8.202515 7.113294 28 C 10.149883 11.062951 10.795313 9.544505 8.478426 29 C 10.910426 11.923005 11.781927 10.585800 9.438524 30 C 10.386732 11.498557 11.520025 10.418403 9.182856 31 C 9.028809 10.163317 10.244702 9.194601 7.928289 32 H 8.019774 8.475823 8.202854 7.425341 6.908983 33 H 9.167885 10.137263 10.201106 9.294304 8.232410 34 H 5.159261 6.051429 5.892467 4.765134 3.574220 35 H 6.827535 8.099612 8.429979 7.566754 6.188542 36 H 2.935935 4.260322 5.288816 5.299864 4.300953 37 H 1.084561 2.134521 3.395029 3.878574 3.407480 38 H 2.149043 1.084315 2.161293 3.413426 3.879102 39 H 3.878657 3.413699 2.160342 1.084421 2.149992 40 H 3.401014 3.878124 3.400076 2.144024 1.083329 41 H 8.325478 9.122888 8.746886 7.465562 6.477600 42 H 11.987350 12.989381 12.819945 11.603454 10.477554 43 H 11.112272 12.276356 12.381253 11.325777 10.057520 44 H 7.137701 8.297822 8.607946 7.820594 6.580359 45 H 5.474286 6.574628 6.867473 6.135380 4.941901 46 H 6.477248 7.467113 7.349812 6.190002 4.958015 47 H 6.793908 7.952832 8.113474 7.147507 5.833638 48 H 7.861905 8.968237 8.973440 7.858465 6.573310 26 27 28 29 30 26 C 0.000000 27 C 1.399492 0.000000 28 C 2.414988 1.389223 0.000000 29 C 2.837039 2.436625 1.388894 0.000000 30 C 2.452943 2.794302 2.386957 1.394473 0.000000 31 C 1.399293 2.384180 2.725841 2.400022 1.387991 32 H 5.668116 5.668109 6.494371 7.253730 7.254659 33 H 3.222726 3.760164 4.177560 4.167125 3.677531 34 H 3.211113 3.627721 5.015556 5.902030 5.658473 35 H 2.778210 4.058068 5.016422 5.075919 4.121552 36 H 7.340434 8.359315 9.646228 10.073924 9.253790 37 H 8.396804 9.210322 10.581566 11.228755 10.581308 38 H 10.115255 10.701864 12.090335 12.920868 12.450184 39 H 8.191812 8.236933 9.526299 10.660169 10.634138 40 H 5.936411 6.174346 7.517571 8.527194 8.363694 41 H 2.151893 1.081700 2.148229 3.409453 3.875860 42 H 3.920586 3.412100 2.150666 1.083772 2.168043 43 H 3.418990 3.877756 3.385158 2.168056 1.084036 44 H 2.755792 4.010502 4.951685 5.010473 4.072196 45 H 3.476076 4.509612 5.736615 6.161269 5.452695 46 H 3.342628 3.675426 4.754652 5.459826 5.241311 47 H 4.028253 4.749415 5.661033 5.982881 5.427299 48 H 2.688410 3.216317 3.951591 4.259316 3.868846 31 32 33 34 35 31 C 0.000000 32 H 6.510246 0.000000 33 H 3.166432 4.168304 0.000000 34 H 4.453936 5.042743 5.011311 0.000000 35 H 2.849767 7.157187 4.820023 3.499916 0.000000 36 H 7.893342 8.808124 8.587888 5.272215 5.222105 37 H 9.201203 8.479085 9.343130 5.691443 6.843140 38 H 11.099177 9.236233 10.977275 7.076061 8.968536 39 H 9.486245 7.470543 9.568422 5.042892 8.102216 40 H 7.167568 6.531417 7.644512 2.781325 5.646530 41 H 3.373382 5.334798 4.315716 3.190510 4.540008 42 H 3.394406 8.036112 4.931851 6.955332 6.082562 43 H 2.138414 8.038538 4.167482 6.578486 4.591671 44 H 2.823940 5.170999 2.687103 3.653163 2.573109 45 H 4.121289 4.614709 3.794133 2.565370 3.034668 46 H 4.265049 7.477754 6.328304 2.686700 3.066683 47 H 4.448891 8.646092 6.897708 3.914226 2.517372 48 H 3.085089 7.941744 5.816241 3.777037 2.478522 36 37 38 39 40 36 H 0.000000 37 H 2.312728 0.000000 38 H 4.718424 2.458101 0.000000 39 H 6.313987 4.962959 4.309254 0.000000 40 H 4.774490 4.304686 4.962423 2.472898 0.000000 41 H 8.264935 8.881033 10.169857 7.397825 5.493237 42 H 11.135477 12.311223 13.992561 11.637083 9.546252 43 H 9.760281 11.223706 13.196615 11.594168 9.280581 44 H 6.059258 7.155227 9.108452 8.329611 6.131682 45 H 4.868612 5.583990 7.396833 6.698104 4.619530 46 H 5.837514 6.911110 8.490754 6.415576 4.082765 47 H 5.385318 6.977673 8.879556 7.567026 5.182376 48 H 6.721984 8.139691 9.955734 8.124234 5.739757 41 42 43 44 45 41 H 0.000000 42 H 4.293265 0.000000 43 H 4.959427 2.528261 0.000000 44 H 4.497437 6.010820 4.548032 0.000000 45 H 4.590002 7.220184 6.100634 1.771372 0.000000 46 H 3.521127 6.412928 6.073298 4.787250 4.433184 47 H 4.921442 6.895501 6.004258 4.926907 4.844361 48 H 3.581125 5.154392 4.561887 4.436018 4.759187 46 47 48 46 H 0.000000 47 H 1.774974 0.000000 48 H 1.774111 1.770439 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): 0.2272020 0.0712787 0.0647891 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 3103.2268053209 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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-11970.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= 40959075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 3694. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1338 712. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 3694. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2806 370. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -1795.43954873 A.U. after 1 cycles NFock= 1 Conv=0.56D-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 0.13115415D+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= 4.7113, EpsInf= 2.0906) 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= 4.7113, EpsInf= 2.0906) 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 1.13D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.10D+01 1.25D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.06D+00 1.03D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.97D-03 7.81D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.35D-05 2.11D-04. 126 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.66D-08 7.43D-06. 34 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.45D-11 2.26D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.37D-14 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 883 with 147 vectors. Isotropic polarizability for W= 0.000000 349.65 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 -- -88.93488 -24.72485 -24.71103 -19.15227 -14.42525 Alpha occ. eigenvalues -- -14.36113 -14.35891 -14.34315 -14.32760 -10.28528 Alpha occ. eigenvalues -- -10.28076 -10.27802 -10.27685 -10.25474 -10.24899 Alpha occ. eigenvalues -- -10.24124 -10.24123 -10.23892 -10.23733 -10.23370 Alpha occ. eigenvalues -- -10.22884 -10.22550 -10.22202 -10.21995 -10.21911 Alpha occ. eigenvalues -- -10.21363 -10.21355 -10.21114 -10.21034 -10.20680 Alpha occ. eigenvalues -- -10.18897 -7.99608 -5.95991 -5.95626 -5.95344 Alpha occ. eigenvalues -- -1.23208 -1.22215 -1.07811 -1.03791 -0.98734 Alpha occ. eigenvalues -- -0.91427 -0.90538 -0.88227 -0.88071 -0.84565 Alpha occ. eigenvalues -- -0.82879 -0.81890 -0.80350 -0.78069 -0.77053 Alpha occ. eigenvalues -- -0.76000 -0.74355 -0.73625 -0.67788 -0.66525 Alpha occ. eigenvalues -- -0.65036 -0.63610 -0.63174 -0.62552 -0.60878 Alpha occ. eigenvalues -- -0.59786 -0.59504 -0.56587 -0.56397 -0.54714 Alpha occ. eigenvalues -- -0.53974 -0.53690 -0.52578 -0.51761 -0.50142 Alpha occ. eigenvalues -- -0.49165 -0.48360 -0.48029 -0.47440 -0.46562 Alpha occ. eigenvalues -- -0.46446 -0.46235 -0.45356 -0.44641 -0.44306 Alpha occ. eigenvalues -- -0.44110 -0.43764 -0.43263 -0.42936 -0.42677 Alpha occ. eigenvalues -- -0.41916 -0.41243 -0.40578 -0.40417 -0.38849 Alpha occ. eigenvalues -- -0.38619 -0.38284 -0.38102 -0.37481 -0.37072 Alpha occ. eigenvalues -- -0.36639 -0.35961 -0.35467 -0.35234 -0.34489 Alpha occ. eigenvalues -- -0.33723 -0.33162 -0.30672 -0.30222 -0.29197 Alpha occ. eigenvalues -- -0.29009 -0.28710 -0.28045 -0.27543 -0.26952 Alpha occ. eigenvalues -- -0.26129 -0.24729 -0.23749 Alpha virt. eigenvalues -- -0.06981 -0.04081 -0.02663 -0.02111 -0.00697 Alpha virt. eigenvalues -- 0.00138 0.00531 0.02688 0.02879 0.05097 Alpha virt. eigenvalues -- 0.07175 0.07879 0.09134 0.09641 0.09887 Alpha virt. eigenvalues -- 0.11093 0.11641 0.12361 0.12643 0.13239 Alpha virt. eigenvalues -- 0.14162 0.14225 0.14662 0.14971 0.15854 Alpha virt. eigenvalues -- 0.16072 0.16381 0.16896 0.16984 0.17164 Alpha virt. eigenvalues -- 0.17527 0.18506 0.18860 0.19647 0.20318 Alpha virt. eigenvalues -- 0.21557 0.21991 0.22219 0.22634 0.23709 Alpha virt. eigenvalues -- 0.24345 0.25028 0.25571 0.26134 0.26816 Alpha virt. eigenvalues -- 0.27883 0.29142 0.29371 0.30447 0.30909 Alpha virt. eigenvalues -- 0.31819 0.32300 0.33024 0.33864 0.35294 Alpha virt. eigenvalues -- 0.35917 0.37435 0.38004 0.38950 0.39505 Alpha virt. eigenvalues -- 0.42025 0.42251 0.43378 0.45664 0.46730 Alpha virt. eigenvalues -- 0.47699 0.48230 0.48878 0.49573 0.50158 Alpha virt. eigenvalues -- 0.50632 0.51523 0.51912 0.52104 0.52728 Alpha virt. eigenvalues -- 0.53493 0.53644 0.53899 0.54719 0.54956 Alpha virt. eigenvalues -- 0.55376 0.55977 0.56290 0.56952 0.57308 Alpha virt. eigenvalues -- 0.57516 0.57702 0.57945 0.58529 0.58803 Alpha virt. eigenvalues -- 0.59035 0.59483 0.59718 0.60705 0.61124 Alpha virt. eigenvalues -- 0.62108 0.62299 0.63412 0.64080 0.64347 Alpha virt. eigenvalues -- 0.64676 0.65173 0.65258 0.66251 0.66859 Alpha virt. eigenvalues -- 0.68622 0.69065 0.69477 0.70117 0.71253 Alpha virt. eigenvalues -- 0.71538 0.72422 0.72921 0.74057 0.75458 Alpha virt. eigenvalues -- 0.75800 0.76181 0.77076 0.77117 0.77473 Alpha virt. eigenvalues -- 0.78136 0.78317 0.78735 0.79162 0.80268 Alpha virt. eigenvalues -- 0.80520 0.80907 0.81128 0.81506 0.82621 Alpha virt. eigenvalues -- 0.82825 0.82945 0.83736 0.84201 0.84990 Alpha virt. eigenvalues -- 0.85252 0.85982 0.86418 0.86883 0.87204 Alpha virt. eigenvalues -- 0.87598 0.88013 0.88739 0.89264 0.90473 Alpha virt. eigenvalues -- 0.91140 0.91151 0.92488 0.93038 0.93236 Alpha virt. eigenvalues -- 0.94257 0.95082 0.95411 0.96717 0.97142 Alpha virt. eigenvalues -- 0.98873 0.99090 1.00182 1.00731 1.01226 Alpha virt. eigenvalues -- 1.01645 1.03570 1.05427 1.07802 1.08771 Alpha virt. eigenvalues -- 1.09144 1.09661 1.10199 1.10700 1.11886 Alpha virt. eigenvalues -- 1.12747 1.13697 1.15412 1.16043 1.16618 Alpha virt. eigenvalues -- 1.18214 1.19008 1.19504 1.19858 1.21249 Alpha virt. eigenvalues -- 1.21843 1.22504 1.23762 1.25890 1.26637 Alpha virt. eigenvalues -- 1.27066 1.27403 1.28144 1.29824 1.30898 Alpha virt. eigenvalues -- 1.32303 1.33141 1.33671 1.34497 1.35090 Alpha virt. eigenvalues -- 1.35738 1.36347 1.36755 1.37296 1.37578 Alpha virt. eigenvalues -- 1.37735 1.38679 1.39553 1.39731 1.41484 Alpha virt. eigenvalues -- 1.42359 1.42639 1.43256 1.44704 1.45799 Alpha virt. eigenvalues -- 1.46299 1.47452 1.48261 1.49596 1.49920 Alpha virt. eigenvalues -- 1.50222 1.51308 1.52333 1.52707 1.53557 Alpha virt. eigenvalues -- 1.54672 1.56175 1.58340 1.59428 1.61875 Alpha virt. eigenvalues -- 1.62791 1.65282 1.65522 1.67401 1.68611 Alpha virt. eigenvalues -- 1.69326 1.72109 1.73992 1.74158 1.74987 Alpha virt. eigenvalues -- 1.75748 1.76451 1.76789 1.77988 1.78697 Alpha virt. eigenvalues -- 1.79515 1.79703 1.80945 1.81332 1.81964 Alpha virt. eigenvalues -- 1.82287 1.83347 1.83540 1.84871 1.85555 Alpha virt. eigenvalues -- 1.85940 1.87125 1.87685 1.88625 1.89589 Alpha virt. eigenvalues -- 1.90657 1.91067 1.91990 1.92410 1.92532 Alpha virt. eigenvalues -- 1.92960 1.93221 1.93551 1.94150 1.95418 Alpha virt. eigenvalues -- 1.95608 1.95932 1.96349 1.97074 1.97470 Alpha virt. eigenvalues -- 1.99210 1.99905 2.01655 2.01784 2.03953 Alpha virt. eigenvalues -- 2.04231 2.05288 2.05739 2.05963 2.06916 Alpha virt. eigenvalues -- 2.08267 2.08615 2.09534 2.10289 2.10399 Alpha virt. eigenvalues -- 2.10757 2.12537 2.13424 2.13946 2.15326 Alpha virt. eigenvalues -- 2.15630 2.17197 2.19917 2.21134 2.21685 Alpha virt. eigenvalues -- 2.22258 2.23264 2.23433 2.25246 2.25573 Alpha virt. eigenvalues -- 2.26461 2.27310 2.27998 2.28438 2.28945 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3.04407 Alpha virt. eigenvalues -- 3.04462 3.05191 3.06482 3.07386 3.11234 Alpha virt. eigenvalues -- 3.12806 3.16281 3.16935 3.18323 3.20233 Alpha virt. eigenvalues -- 3.21825 3.24246 3.25241 3.28308 3.32178 Alpha virt. eigenvalues -- 3.34905 3.35130 3.37382 3.38475 3.44548 Alpha virt. eigenvalues -- 3.45783 3.46629 3.47335 3.48489 3.50072 Alpha virt. eigenvalues -- 3.51039 3.55869 3.57547 3.75647 3.77619 Alpha virt. eigenvalues -- 3.81917 3.93666 4.01466 4.03914 4.04051 Alpha virt. eigenvalues -- 4.07671 4.09394 4.10816 4.13041 4.13721 Alpha virt. eigenvalues -- 4.16758 4.19850 4.22381 4.24388 4.29182 Alpha virt. eigenvalues -- 4.31801 4.36295 4.38099 4.41026 4.42203 Alpha virt. eigenvalues -- 4.43092 4.45294 4.50494 4.61592 4.62468 Alpha virt. eigenvalues -- 4.65859 4.73377 4.83337 4.88978 5.25444 Alpha virt. eigenvalues -- 5.70808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.342072 -0.000062 0.000000 -0.000412 -0.000007 -0.000002 2 F -0.000062 9.103126 0.000000 0.000017 -0.000056 -0.000001 3 F 0.000000 0.000000 9.091439 0.000000 0.000000 0.000000 4 O -0.000412 0.000017 0.000000 8.231244 -0.002352 0.003332 5 N -0.000007 -0.000056 0.000000 -0.002352 6.673455 0.286638 6 N -0.000002 -0.000001 0.000000 0.003332 0.286638 6.793409 7 N 0.000000 0.000000 0.000000 -0.000028 -0.075381 -0.065059 8 N -0.080871 0.000000 0.000000 -0.016817 -0.000007 -0.000029 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000266 -0.109333 0.464007 11 C 0.000000 -0.000040 0.000000 0.000394 0.382552 -0.102409 12 C 0.001316 -0.006577 0.000000 -0.056632 0.255028 -0.049575 13 C 0.001211 0.001450 -0.000028 0.227616 -0.048320 -0.002092 14 C -0.054692 -0.007209 0.000000 -0.042290 0.003396 0.000015 15 C 0.000603 -0.000121 0.000000 -0.005663 -0.000078 0.000000 16 C 0.299674 0.000255 0.000000 -0.009666 0.000105 -0.000036 17 C 0.304966 0.000000 0.000000 -0.000036 0.000000 0.000001 18 C -0.075003 0.000000 0.000000 0.000418 -0.000001 -0.000003 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.004091 0.000000 0.000000 0.000083 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 0.000043 0.000000 0.000000 -0.000105 0.000000 0.000002 26 C -0.000198 -0.059943 0.003463 -0.046380 -0.003145 -0.000103 27 C 0.000003 0.002816 -0.038532 -0.007554 0.000934 0.000036 28 C 0.000000 -0.000048 0.288881 0.000750 -0.000015 0.000002 29 C 0.000000 0.002821 -0.043520 -0.000005 0.000012 0.000000 30 C -0.000001 -0.042698 0.003242 -0.000061 -0.000007 0.000001 31 C -0.000026 0.278563 0.000110 0.002927 -0.001116 -0.000014 32 H 0.000000 0.000000 0.000000 0.000002 0.005599 -0.049534 33 H 0.000000 0.000044 0.000000 0.000013 -0.044189 0.003741 34 H 0.001154 0.000001 0.000000 0.279343 -0.000528 0.002190 35 H -0.002042 0.016305 0.000000 0.003514 0.000018 -0.000002 36 H -0.030493 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000049 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 0.000050 0.000000 0.000000 0.000089 0.000000 -0.000003 41 H 0.000000 -0.000015 -0.000898 0.016671 -0.000032 0.000011 42 H 0.000000 -0.000020 -0.001126 0.000000 0.000000 0.000000 43 H 0.000000 0.000016 -0.000018 0.000000 0.000000 0.000000 44 H 0.000146 0.014963 0.000000 0.003362 -0.032303 0.003084 45 H -0.000680 0.000134 0.000000 -0.002254 -0.032373 0.004820 46 H 0.000107 -0.000005 0.000000 0.011482 -0.000001 0.000000 47 H 0.003001 -0.000003 0.000000 0.000159 0.000001 0.000000 48 H -0.000252 0.000041 0.000000 0.000023 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 -0.080871 0.000000 0.000000 0.000000 0.001316 2 F 0.000000 0.000000 0.000000 0.000000 -0.000040 -0.006577 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 O -0.000028 -0.016817 0.000000 0.000266 0.000394 -0.056632 5 N -0.075381 -0.000007 0.000000 -0.109333 0.382552 0.255028 6 N -0.065059 -0.000029 0.000000 0.464007 -0.102409 -0.049575 7 N 6.747211 0.000000 0.000000 0.450952 0.506791 0.005694 8 N 0.000000 6.965182 0.000000 0.000000 -0.000002 -0.005127 9 N 0.000000 0.000000 6.725527 0.000000 0.000000 0.000000 10 C 0.450952 0.000000 0.000000 4.687283 -0.115241 0.007971 11 C 0.506791 -0.000002 0.000000 -0.115241 4.690328 -0.036640 12 C 0.005694 -0.005127 0.000000 0.007971 -0.036640 5.029596 13 C -0.000001 -0.003085 0.000000 0.000281 -0.003728 0.328941 14 C 0.000000 -0.056936 0.000000 0.000005 0.000092 -0.061800 15 C 0.000000 -0.005353 0.000000 0.000000 0.000000 0.004743 16 C 0.000000 0.401651 0.000000 0.000001 -0.000008 -0.007659 17 C 0.000000 -0.098319 0.000000 0.000000 0.000000 -0.000065 18 C 0.000000 0.400413 0.000000 0.000000 0.000000 -0.000020 19 C 0.000000 0.000000 0.894940 0.000000 0.000000 0.000000 20 C 0.000000 -0.061043 0.000013 0.000000 0.000000 0.000021 21 C 0.000000 0.004746 -0.000093 0.000000 0.000000 0.000000 22 C 0.000000 -0.000116 -0.000113 0.000000 0.000000 0.000000 23 C 0.000000 -0.000011 -0.101624 0.000000 0.000000 0.000000 24 C 0.000000 0.000618 -0.000088 0.000000 0.000000 0.000000 25 C 0.000000 -0.007597 -0.000093 0.000000 0.000000 -0.000003 26 C -0.000234 0.000036 0.000000 -0.000026 0.004129 -0.064271 27 C -0.000160 -0.000004 0.000000 0.000071 0.001819 0.000745 28 C -0.000015 0.000000 0.000000 0.000002 -0.000005 -0.000019 29 C 0.000000 0.000000 0.000000 0.000000 -0.000058 0.000003 30 C 0.000004 0.000000 0.000000 -0.000001 -0.000329 -0.000107 31 C 0.000037 0.000005 0.000000 0.000001 0.000048 -0.001273 32 H -0.042981 0.000000 0.000000 0.398105 0.006091 -0.000149 33 H -0.031162 0.000000 0.000000 0.005366 0.384369 0.001970 34 H 0.000003 0.054559 0.000000 0.000016 0.000038 -0.002199 35 H 0.000000 0.004205 0.000000 0.000000 -0.000002 -0.001840 36 H 0.000000 0.004483 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000006 -0.000001 0.000000 0.000000 0.000000 38 H 0.000000 0.000001 0.000565 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000547 0.000000 0.000000 0.000000 40 H 0.000000 0.010761 0.000000 0.000000 0.000000 0.000005 41 H 0.000003 0.000003 0.000000 0.000028 -0.000030 0.000509 42 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.000000 0.000000 0.000000 0.000000 -0.000003 0.000005 44 H 0.000124 0.000173 0.000000 -0.000235 -0.001022 0.357489 45 H -0.000211 0.002735 0.000000 0.000047 0.004215 0.368141 46 H 0.000000 0.004439 0.000000 0.000000 0.000000 0.000414 47 H 0.000000 -0.000338 0.000000 0.000000 0.000000 -0.000068 48 H 0.000000 0.000138 0.000000 0.000000 0.000000 0.000065 13 14 15 16 17 18 1 S 0.001211 -0.054692 0.000603 0.299674 0.304966 -0.075003 2 F 0.001450 -0.007209 -0.000121 0.000255 0.000000 0.000000 3 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.227616 -0.042290 -0.005663 -0.009666 -0.000036 0.000418 5 N -0.048320 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0.000000 0.000000 0.000000 0.000371 0.000000 -0.000183 26 C 0.400911 0.000000 0.000400 0.005976 -0.009661 0.000000 27 C -0.027597 0.000001 -0.000325 0.000149 -0.000292 0.000000 28 C -0.045370 0.000000 -0.000037 -0.000006 0.000011 0.000000 29 C -0.021647 0.000000 0.000057 0.000000 -0.000017 0.000000 30 C 0.501927 0.000000 0.000882 0.000003 0.000241 0.000000 31 C 4.680918 0.000000 0.002056 -0.000119 0.002196 0.000000 32 H 0.000000 0.557222 -0.000146 0.000000 0.000000 0.000000 33 H 0.002056 -0.000146 0.527194 -0.000002 -0.000001 0.000000 34 H -0.000119 0.000000 -0.000002 0.360729 0.000002 -0.000003 35 H 0.002196 0.000000 -0.000001 0.000002 0.595826 -0.000003 36 H 0.000000 0.000000 0.000000 -0.000003 -0.000003 0.505034 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.002146 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 0.001503 0.000000 -0.000007 41 H 0.005343 0.000000 0.000001 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-0.000001 -0.033030 -0.000060 27 C 0.000000 0.000000 0.000000 0.000000 0.364003 0.006044 28 C 0.000000 0.000000 0.000000 0.000000 -0.038139 -0.033576 29 C 0.000000 0.000000 0.000000 0.000000 0.006056 0.366555 30 C 0.000000 0.000000 0.000000 0.000000 -0.000239 -0.033982 31 C 0.000000 0.000000 0.000000 0.000000 0.005343 0.004019 32 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 34 H 0.000000 0.000000 -0.000001 0.001503 -0.000302 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 -0.000025 0.000000 36 H 0.002146 -0.000001 0.000000 -0.000007 0.000000 0.000000 37 H 0.588564 -0.005211 0.000016 -0.000150 0.000000 0.000000 38 H -0.005211 0.571460 -0.000147 0.000015 0.000000 0.000000 39 H 0.000016 -0.000147 0.570646 -0.005049 0.000000 0.000000 40 H -0.000150 0.000015 -0.005049 0.572857 0.000000 0.000000 41 H 0.000000 0.000000 0.000000 0.000000 0.555338 -0.000135 42 H 0.000000 0.000000 0.000000 0.000000 -0.000135 0.570008 43 H 0.000000 0.000000 0.000000 0.000000 0.000010 -0.005860 44 H 0.000000 0.000000 0.000000 0.000000 -0.000027 0.000000 45 H 0.000000 0.000000 0.000000 -0.000001 -0.000018 0.000000 46 H 0.000000 0.000000 0.000000 0.000066 0.000072 0.000000 47 H 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000002 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000146 -0.000680 0.000107 0.003001 -0.000252 2 F 0.000016 0.014963 0.000134 -0.000005 -0.000003 0.000041 3 F -0.000018 0.000000 0.000000 0.000000 0.000000 0.000000 4 O 0.000000 0.003362 -0.002254 0.011482 0.000159 0.000023 5 N 0.000000 -0.032303 -0.032373 -0.000001 0.000001 0.000000 6 N 0.000000 0.003084 0.004820 0.000000 0.000000 0.000000 7 N 0.000000 0.000124 -0.000211 0.000000 0.000000 0.000000 8 N 0.000000 0.000173 0.002735 0.004439 -0.000338 0.000138 9 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 -0.000235 0.000047 0.000000 0.000000 0.000000 11 C -0.000003 -0.001022 0.004215 0.000000 0.000000 0.000000 12 C 0.000005 0.357489 0.368141 0.000414 -0.000068 0.000065 13 C -0.000131 -0.029408 -0.032764 -0.006703 0.004337 -0.008250 14 C 0.000000 0.001028 -0.009737 -0.033413 -0.029157 -0.028414 15 C 0.000001 -0.000127 0.000051 0.382670 0.378932 0.378335 16 C 0.000000 0.000317 0.006482 -0.008573 -0.003192 0.005326 17 C 0.000000 0.000001 -0.000116 -0.000006 -0.000107 0.000001 18 C 0.000000 -0.000011 0.000551 0.000029 -0.000027 0.000000 19 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 C 0.000000 0.000000 -0.000029 -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 0.006046 -0.008972 0.005240 -0.001732 0.000074 0.008036 27 C 0.000243 -0.000172 -0.000084 0.000469 0.000015 0.000321 28 C 0.003332 0.000008 0.000001 -0.000001 0.000001 -0.000093 29 C -0.031715 -0.000014 0.000000 -0.000001 0.000000 -0.000018 30 C 0.360842 0.000188 0.000000 0.000004 0.000000 -0.000018 31 C -0.030753 0.000453 0.000128 0.000050 0.000072 0.001694 32 H 0.000000 0.000006 -0.000016 0.000000 0.000000 0.000000 33 H 0.000015 0.001161 -0.000105 0.000000 0.000000 0.000000 34 H 0.000000 0.000033 0.002610 0.000075 -0.000049 -0.000035 35 H 0.000002 0.001033 0.000178 0.005085 -0.003242 -0.003413 36 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 H 0.000000 0.000000 -0.000001 0.000066 0.000000 0.000000 41 H 0.000010 -0.000027 -0.000018 0.000072 0.000003 -0.000002 42 H -0.005860 0.000000 0.000000 0.000000 0.000000 0.000000 43 H 0.568393 0.000002 0.000000 0.000000 0.000000 -0.000001 44 H 0.000002 0.566375 -0.023342 -0.000013 -0.000001 -0.000006 45 H 0.000000 -0.023342 0.556914 -0.000010 -0.000003 -0.000005 46 H 0.000000 -0.000013 -0.000010 0.571720 -0.028537 -0.026671 47 H 0.000000 -0.000001 -0.000003 -0.028537 0.586636 -0.027979 48 H -0.000001 -0.000006 -0.000005 -0.026671 -0.027979 0.576549 Mulliken charges: 1 1 S 0.286057 2 F -0.303756 3 F -0.303012 4 O -0.591446 5 N -0.258495 6 N -0.292423 7 N -0.495586 8 N -0.518496 9 N -0.519580 10 C 0.210435 11 C 0.278653 12 C -0.068633 13 C 0.269000 14 C -0.123591 15 C -0.309780 16 C 0.089807 17 C -0.343408 18 C 0.267665 19 C 0.252773 20 C 0.102032 21 C -0.130867 22 C -0.089972 23 C 0.095831 24 C -0.085949 25 C -0.120149 26 C -0.001722 27 C -0.160454 28 C 0.355448 29 C -0.142709 30 C -0.137374 31 C 0.309786 32 H 0.125799 33 H 0.148878 34 H 0.337650 35 H 0.130455 36 H 0.166629 37 H 0.116573 38 H 0.130588 39 H 0.131092 40 H 0.127276 41 H 0.138972 42 H 0.128127 43 H 0.129574 44 H 0.145708 45 H 0.149504 46 H 0.128993 47 H 0.119469 48 H 0.124630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.286057 2 F -0.303756 3 F -0.303012 4 O -0.253797 5 N -0.258495 6 N -0.292423 7 N -0.495586 8 N -0.518496 9 N -0.519580 10 C 0.336234 11 C 0.427531 12 C 0.226580 13 C 0.269000 14 C 0.006864 15 C 0.063312 16 C 0.089807 17 C -0.176779 18 C 0.267665 19 C 0.252773 20 C 0.102032 21 C -0.014294 22 C 0.040616 23 C 0.095831 24 C 0.045143 25 C 0.007127 26 C -0.001722 27 C -0.021482 28 C 0.355448 29 C -0.014583 30 C -0.007800 31 C 0.309786 APT charges: 1 1 S -0.184356 2 F -0.615068 3 F -0.633408 4 O -0.873117 5 N -0.321184 6 N -0.294089 7 N -0.607687 8 N -0.709312 9 N -0.563331 10 C 0.281652 11 C 0.380095 12 C 0.302637 13 C 0.637233 14 C 0.005901 15 C 0.008988 16 C 0.472568 17 C -0.050163 18 C 0.148415 19 C 0.451620 20 C 0.327113 21 C -0.188193 22 C 0.073619 23 C -0.127103 24 C 0.095513 25 C -0.198934 26 C -0.033477 27 C -0.140184 28 C 0.655881 29 C -0.088764 30 C -0.038381 31 C 0.493347 32 H 0.060363 33 H 0.095992 34 H 0.514873 35 H 0.015897 36 H 0.117353 37 H 0.051388 38 H 0.053270 39 H 0.054045 40 H 0.080699 41 H 0.130516 42 H 0.073091 43 H 0.071583 44 H 0.023941 45 H 0.000309 46 H 0.020372 47 H -0.015260 48 H -0.016262 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.184356 2 F -0.615068 3 F -0.633408 4 O -0.358244 5 N -0.321184 6 N -0.294089 7 N -0.607687 8 N -0.709312 9 N -0.563331 10 C 0.342015 11 C 0.476087 12 C 0.326886 13 C 0.637233 14 C 0.021797 15 C -0.002162 16 C 0.472568 17 C 0.067191 18 C 0.148415 19 C 0.451620 20 C 0.327113 21 C -0.136805 22 C 0.126889 23 C -0.127103 24 C 0.149558 25 C -0.118236 26 C -0.033477 27 C -0.009668 28 C 0.655881 29 C -0.015673 30 C 0.033202 31 C 0.493347 Electronic spatial extent (au): = 100134.5792 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.4379 Y= 0.5842 Z= -2.9615 Tot= 10.8656 Quadrupole moment (field-independent basis, Debye-Ang): XX= -199.0878 YY= -195.3794 ZZ= -228.3346 XY= -84.8558 XZ= -79.7712 YZ= -6.4503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5128 YY= 12.2212 ZZ= -20.7340 XY= -84.8558 XZ= -79.7712 YZ= -6.4503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -281.9723 YYY= -5075.2195 ZZZ= -3834.4405 XYY= -889.4686 XXY= -1660.2859 XXZ= -1196.5187 XZZ= -904.5226 YZZ= -1538.6878 YYZ= -1193.2040 XYZ= -491.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4049.1770 YYYY= -93186.2390 ZZZZ= -58066.4177 XXXY= -2062.6206 XXXZ= -2671.6590 YYYX= -10576.2843 YYYZ= -26911.0608 ZZZX= -11419.0838 ZZZY= -23582.0419 XXYY= -15965.6747 XXZZ= -10718.2493 YYZZ= -21535.1085 XXYZ= -8339.9614 YYXZ= -4408.4601 ZZXY= -4813.2266 N-N= 3.103226805321D+03 E-N=-1.040729453753D+04 KE= 1.781556838976D+03 Exact polarizability: 385.003 -67.634 246.594 44.357 -94.615 417.367 Approx polarizability: 527.632-105.242 309.674 35.846-102.600 499.870 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.9235 -0.0003 0.0014 0.0017 2.2987 3.8615 Low frequencies --- 13.9952 23.0301 24.2871 Diagonal vibrational polarizability: 75.6908963 85.2201907 96.1084350 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 13.8738 22.9382 24.2517 Red. masses -- 8.9334 4.4975 5.6459 Frc consts -- 0.0010 0.0014 0.0020 IR Inten -- 0.2577 0.1046 0.2844 Atom AN X Y Z X Y Z X Y Z 1 16 0.06 0.12 0.07 0.01 0.05 0.01 -0.02 0.06 0.04 2 9 0.00 -0.07 -0.05 -0.03 -0.05 -0.06 -0.02 -0.02 -0.09 3 9 0.06 -0.05 0.04 0.05 0.02 0.03 0.05 -0.10 0.05 4 8 0.04 0.06 0.06 -0.01 0.02 0.01 -0.03 0.06 0.05 5 7 -0.06 0.12 -0.06 -0.04 -0.01 0.03 -0.03 0.03 0.03 6 7 -0.02 0.19 -0.09 -0.11 0.00 0.11 -0.13 0.05 0.15 7 7 -0.18 0.21 -0.13 0.02 -0.05 0.09 0.07 -0.07 0.08 8 7 0.03 0.00 0.04 -0.01 -0.01 -0.02 -0.03 0.04 0.01 9 7 -0.08 -0.28 -0.03 0.03 -0.01 -0.06 0.08 -0.02 -0.13 10 6 -0.09 0.25 -0.13 -0.07 -0.02 0.14 -0.06 -0.01 0.18 11 6 -0.16 0.13 -0.08 0.03 -0.04 0.02 0.09 -0.05 -0.01 12 6 -0.02 0.05 -0.01 -0.05 0.01 -0.02 -0.06 0.07 -0.03 13 6 0.02 0.02 0.02 -0.02 0.00 -0.01 -0.03 0.04 0.01 14 6 0.04 0.00 0.03 -0.01 -0.02 -0.02 -0.03 0.04 0.01 15 6 0.08 -0.03 0.07 0.01 -0.02 -0.01 -0.04 0.03 0.03 16 6 0.04 0.03 0.04 -0.01 0.00 -0.01 -0.03 0.05 0.02 17 6 0.05 0.10 0.06 0.02 0.06 0.01 -0.01 0.05 0.03 18 6 0.03 0.03 0.05 0.01 0.03 -0.01 -0.01 0.04 0.01 19 6 -0.06 -0.22 -0.02 0.02 0.00 -0.05 0.06 -0.01 -0.10 20 6 0.01 -0.02 0.03 0.01 0.02 -0.02 0.00 0.02 -0.01 21 6 0.02 -0.04 0.03 0.11 0.21 0.01 -0.04 -0.14 -0.03 22 6 -0.01 -0.10 0.02 0.12 0.20 0.00 -0.02 -0.15 -0.06 23 6 -0.03 -0.15 0.00 0.02 0.01 -0.04 0.04 0.00 -0.07 24 6 -0.03 -0.13 0.00 -0.08 -0.18 -0.07 0.08 0.16 -0.05 25 6 -0.01 -0.06 0.02 -0.08 -0.17 -0.06 0.06 0.17 -0.02 26 6 0.03 -0.02 0.01 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 27 6 0.04 -0.02 0.03 0.01 0.01 0.01 0.01 -0.03 0.03 28 6 0.04 -0.06 0.02 0.03 0.00 0.01 0.03 -0.08 0.01 29 6 0.03 -0.10 -0.02 0.02 -0.02 -0.01 0.04 -0.11 -0.04 30 6 0.01 -0.11 -0.04 0.00 -0.04 -0.04 0.02 -0.09 -0.07 31 6 0.01 -0.06 -0.03 -0.01 -0.03 -0.03 0.00 -0.04 -0.06 32 1 -0.08 0.31 -0.16 -0.10 -0.02 0.21 -0.11 -0.01 0.27 33 1 -0.21 0.08 -0.07 0.09 -0.06 -0.04 0.18 -0.08 -0.11 34 1 0.03 0.05 0.05 -0.02 0.01 0.01 -0.05 0.06 0.05 35 1 0.03 -0.03 0.01 -0.02 -0.03 -0.03 -0.04 0.04 0.01 36 1 0.05 0.14 0.07 0.03 0.08 0.03 0.00 0.06 0.03 37 1 0.04 -0.01 0.04 0.19 0.36 0.04 -0.09 -0.27 -0.02 38 1 -0.01 -0.11 0.01 0.20 0.34 0.03 -0.05 -0.28 -0.07 39 1 -0.06 -0.16 -0.01 -0.15 -0.33 -0.10 0.12 0.28 -0.06 40 1 -0.01 -0.05 0.02 -0.16 -0.31 -0.08 0.09 0.29 -0.01 41 1 0.05 0.02 0.06 0.02 0.03 0.03 0.00 -0.01 0.07 42 1 0.03 -0.14 -0.03 0.04 -0.02 -0.01 0.06 -0.15 -0.05 43 1 0.00 -0.14 -0.07 0.00 -0.06 -0.05 0.03 -0.11 -0.11 44 1 -0.06 -0.01 -0.01 -0.03 0.02 -0.07 -0.02 0.09 -0.11 45 1 0.02 0.07 0.00 -0.10 0.02 -0.03 -0.14 0.10 -0.03 46 1 0.09 0.00 0.09 0.02 -0.01 0.00 -0.03 0.04 0.03 47 1 0.09 -0.04 0.08 0.02 -0.03 -0.01 -0.03 0.03 0.04 48 1 0.08 -0.06 0.06 0.02 -0.03 -0.01 -0.05 0.02 0.02 4 5 6 A A A Frequencies -- 32.5416 35.7150 45.9509 Red. masses -- 7.6461 10.3125 7.4034 Frc consts -- 0.0048 0.0078 0.0092 IR Inten -- 2.0116 0.8067 0.4206 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.05 -0.01 -0.03 0.08 0.08 0.06 0.23 0.02 2 9 -0.11 -0.12 -0.01 -0.10 -0.18 -0.07 0.04 -0.02 0.04 3 9 -0.07 0.19 -0.10 0.23 0.32 0.19 -0.02 0.00 -0.06 4 8 0.06 0.06 -0.07 -0.07 -0.09 0.00 0.02 -0.10 -0.06 5 7 0.01 -0.02 -0.01 -0.01 -0.06 -0.07 -0.02 -0.09 0.05 6 7 -0.07 0.01 0.10 0.03 -0.08 -0.13 0.03 -0.15 -0.04 7 7 0.11 -0.12 0.01 0.01 -0.13 -0.19 -0.15 0.10 0.21 8 7 0.08 0.01 0.00 -0.06 -0.03 0.02 -0.03 -0.12 -0.06 9 7 -0.16 -0.14 0.14 0.07 0.03 -0.07 0.05 0.10 -0.02 10 6 -0.01 -0.06 0.10 0.04 -0.12 -0.20 -0.04 -0.04 0.06 11 6 0.12 -0.09 -0.06 -0.02 -0.09 -0.12 -0.13 0.06 0.20 12 6 -0.01 0.01 -0.06 -0.02 -0.05 -0.02 0.00 -0.13 0.01 13 6 0.02 0.01 -0.05 -0.06 -0.06 0.00 0.02 -0.09 -0.04 14 6 0.07 -0.05 -0.03 -0.07 -0.03 0.03 0.02 -0.10 -0.06 15 6 0.13 -0.08 0.01 -0.11 -0.04 0.04 0.07 -0.13 -0.03 16 6 0.08 -0.01 -0.01 -0.06 0.00 0.04 0.00 -0.05 -0.05 17 6 0.08 0.08 0.01 -0.02 0.08 0.07 0.04 0.23 0.04 18 6 0.07 0.05 0.01 -0.04 0.02 0.04 -0.01 0.02 -0.01 19 6 -0.10 -0.09 0.11 0.05 0.02 -0.05 0.02 0.06 -0.02 20 6 0.05 0.04 0.04 -0.03 0.01 0.02 -0.03 -0.01 -0.02 21 6 -0.02 -0.01 0.02 -0.02 -0.04 0.02 -0.04 -0.06 -0.02 22 6 -0.07 -0.05 0.04 0.01 -0.04 0.00 -0.03 -0.05 -0.03 23 6 -0.04 -0.03 0.09 0.02 0.01 -0.02 0.00 0.02 -0.02 24 6 0.03 0.03 0.10 0.00 0.05 -0.02 0.01 0.05 -0.02 25 6 0.08 0.07 0.08 -0.02 0.05 0.00 -0.01 0.04 -0.01 26 6 -0.03 0.01 -0.06 -0.03 -0.05 0.01 0.02 -0.04 -0.02 27 6 -0.02 0.09 -0.08 0.06 0.08 0.08 0.00 -0.04 -0.05 28 6 -0.08 0.11 -0.08 0.14 0.17 0.11 -0.01 0.00 -0.04 29 6 -0.14 0.05 -0.06 0.12 0.13 0.08 0.00 0.03 0.00 30 6 -0.15 -0.03 -0.03 0.03 0.00 0.01 0.01 0.03 0.02 31 6 -0.10 -0.05 -0.03 -0.04 -0.08 -0.02 0.02 -0.01 0.01 32 1 -0.05 -0.06 0.18 0.07 -0.14 -0.25 -0.02 -0.06 0.02 33 1 0.20 -0.13 -0.15 -0.04 -0.09 -0.09 -0.19 0.14 0.29 34 1 0.10 0.06 -0.06 -0.08 -0.08 0.01 0.02 -0.12 -0.07 35 1 0.03 -0.10 -0.05 -0.06 -0.02 0.03 0.02 -0.12 -0.10 36 1 0.08 0.12 0.01 -0.01 0.13 0.09 0.05 0.39 0.08 37 1 -0.04 -0.03 -0.01 -0.03 -0.08 0.04 -0.07 -0.12 -0.02 38 1 -0.12 -0.10 0.03 0.02 -0.07 0.00 -0.05 -0.08 -0.03 39 1 0.05 0.05 0.13 0.01 0.09 -0.04 0.03 0.10 -0.02 40 1 0.13 0.11 0.09 -0.03 0.08 0.00 0.01 0.07 -0.01 41 1 0.02 0.14 -0.10 0.07 0.12 0.10 0.00 -0.06 -0.07 42 1 -0.18 0.06 -0.06 0.18 0.21 0.11 -0.01 0.06 0.01 43 1 -0.20 -0.09 -0.02 0.02 -0.04 -0.01 0.02 0.05 0.05 44 1 0.01 0.02 -0.09 -0.02 -0.04 -0.01 -0.01 -0.14 0.05 45 1 -0.05 0.02 -0.06 0.00 -0.02 -0.01 0.02 -0.18 0.00 46 1 0.16 -0.04 0.04 -0.12 -0.06 0.04 0.06 -0.12 0.03 47 1 0.15 -0.11 0.01 -0.12 -0.01 0.05 0.06 -0.12 -0.06 48 1 0.13 -0.11 0.00 -0.10 -0.05 0.04 0.12 -0.15 -0.04 7 8 9 A A A Frequencies -- 59.9963 68.0481 77.3460 Red. masses -- 8.1502 5.8056 6.0940 Frc consts -- 0.0173 0.0158 0.0215 IR Inten -- 2.9814 0.2354 0.4271 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.13 0.02 0.01 0.02 0.01 0.07 0.03 0.10 2 9 0.02 0.03 0.06 -0.08 -0.11 -0.06 -0.01 0.07 -0.11 3 9 -0.05 0.00 -0.02 0.03 0.06 0.01 0.04 -0.03 0.02 4 8 0.04 0.04 0.03 0.01 0.05 0.01 -0.09 -0.02 -0.06 5 7 0.01 0.03 -0.01 0.07 0.05 0.02 -0.04 0.00 -0.04 6 7 -0.06 0.19 0.12 0.12 -0.09 -0.08 -0.07 -0.03 -0.02 7 7 0.06 -0.08 -0.18 0.06 0.10 0.13 -0.03 0.02 0.05 8 7 -0.03 -0.14 -0.03 0.01 0.02 0.01 0.04 -0.05 -0.05 9 7 0.12 0.31 0.08 0.04 0.14 0.05 -0.09 0.04 0.24 10 6 -0.03 0.12 0.02 0.11 -0.05 -0.01 -0.06 -0.01 0.03 11 6 0.08 -0.12 -0.19 0.04 0.15 0.14 -0.02 0.02 0.00 12 6 0.02 0.02 0.02 0.05 0.08 0.00 -0.05 0.02 -0.07 13 6 0.03 0.01 0.03 0.02 0.07 0.01 -0.07 0.00 -0.05 14 6 0.04 -0.01 0.00 0.01 0.09 0.03 -0.09 0.05 0.01 15 6 0.08 -0.01 0.00 -0.04 0.11 0.01 -0.25 0.10 -0.05 16 6 0.02 -0.02 0.00 0.02 0.06 0.02 0.01 0.00 0.01 17 6 -0.02 0.01 -0.01 -0.02 -0.06 -0.02 0.11 -0.03 0.03 18 6 -0.05 -0.12 -0.03 -0.02 -0.05 -0.02 0.09 -0.06 -0.04 19 6 0.04 0.12 0.04 0.01 0.05 0.02 -0.01 -0.01 0.13 20 6 -0.08 -0.19 -0.04 -0.03 -0.09 -0.02 0.10 -0.07 -0.04 21 6 -0.08 -0.17 -0.04 -0.04 -0.07 -0.02 0.05 -0.05 -0.04 22 6 -0.06 -0.11 -0.02 -0.03 -0.05 -0.01 0.02 -0.04 0.00 23 6 -0.03 -0.06 0.00 -0.02 -0.04 0.00 0.04 -0.04 0.05 24 6 -0.06 -0.14 -0.01 -0.04 -0.08 -0.01 0.09 -0.07 0.06 25 6 -0.08 -0.20 -0.03 -0.04 -0.11 -0.02 0.11 -0.08 0.01 26 6 0.01 0.02 0.02 0.01 0.04 0.00 -0.05 -0.01 -0.06 27 6 0.00 0.01 0.00 0.04 0.09 0.02 -0.04 -0.04 -0.03 28 6 -0.03 0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 -0.02 29 6 -0.03 0.03 0.03 -0.10 -0.16 -0.07 0.09 0.07 -0.02 30 6 -0.01 0.03 0.05 -0.12 -0.19 -0.09 0.08 0.10 -0.06 31 6 0.01 0.02 0.05 -0.06 -0.08 -0.05 0.00 0.05 -0.07 32 1 -0.07 0.21 0.08 0.14 -0.14 -0.07 -0.07 -0.03 0.06 33 1 0.14 -0.26 -0.32 -0.01 0.27 0.24 -0.01 0.05 0.00 34 1 0.02 -0.03 0.00 0.02 0.06 0.01 -0.08 -0.03 -0.07 35 1 0.04 -0.02 -0.01 0.02 0.11 0.07 -0.08 0.11 0.12 36 1 -0.03 0.06 0.00 -0.03 -0.11 -0.04 0.16 -0.03 0.06 37 1 -0.09 -0.19 -0.04 -0.03 -0.06 -0.03 0.04 -0.04 -0.08 38 1 -0.05 -0.07 -0.02 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 39 1 -0.05 -0.12 0.00 -0.03 -0.09 0.00 0.10 -0.07 0.10 40 1 -0.09 -0.23 -0.03 -0.04 -0.13 -0.02 0.15 -0.09 0.02 41 1 0.00 0.00 -0.01 0.09 0.18 0.06 -0.08 -0.08 -0.02 42 1 -0.04 0.03 0.02 -0.14 -0.24 -0.10 0.15 0.11 -0.01 43 1 -0.01 0.04 0.06 -0.18 -0.30 -0.13 0.12 0.15 -0.07 44 1 -0.01 -0.01 0.04 0.08 0.11 -0.04 -0.03 0.03 -0.09 45 1 0.06 0.02 0.03 0.00 0.10 0.00 -0.09 0.03 -0.07 46 1 0.09 0.01 0.02 -0.04 0.10 -0.03 -0.26 0.05 -0.18 47 1 0.09 -0.02 -0.02 -0.04 0.11 0.04 -0.25 0.13 0.01 48 1 0.09 -0.01 0.00 -0.08 0.12 0.02 -0.35 0.16 -0.03 10 11 12 A A A Frequencies -- 90.7606 106.9281 141.3969 Red. masses -- 5.2957 5.7623 5.9914 Frc consts -- 0.0257 0.0388 0.0706 IR Inten -- 0.0548 0.1550 4.4210 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.02 0.01 -0.02 -0.05 0.01 -0.06 0.00 0.05 2 9 0.01 -0.09 0.03 -0.01 0.00 -0.09 -0.05 -0.09 0.01 3 9 0.01 0.08 -0.06 -0.01 -0.01 -0.08 -0.03 -0.03 0.01 4 8 0.00 -0.17 -0.07 0.01 0.04 -0.05 -0.01 0.00 0.04 5 7 0.14 -0.06 -0.06 0.00 0.02 -0.09 0.06 0.00 -0.05 6 7 0.07 0.12 0.08 -0.03 -0.05 -0.07 0.04 0.00 -0.03 7 7 -0.01 0.15 0.08 0.03 0.05 0.08 0.04 0.06 0.04 8 7 -0.02 0.03 0.02 0.03 0.11 0.12 -0.04 0.08 0.00 9 7 0.01 -0.02 -0.04 0.17 0.06 -0.08 -0.24 0.07 0.23 10 6 -0.02 0.24 0.16 -0.02 -0.03 0.03 0.03 0.04 0.03 11 6 0.08 -0.04 -0.05 0.04 0.08 0.00 0.05 0.03 -0.01 12 6 0.15 -0.09 -0.02 -0.02 0.05 -0.13 0.03 0.03 -0.03 13 6 0.04 -0.08 -0.03 -0.01 0.00 -0.06 -0.01 -0.01 0.02 14 6 -0.03 0.03 0.02 0.02 -0.02 0.04 -0.01 -0.01 0.02 15 6 -0.20 0.04 0.00 0.07 -0.11 0.16 0.13 -0.13 0.17 16 6 -0.02 0.02 0.02 0.03 0.06 0.08 -0.06 0.08 0.03 17 6 -0.03 -0.02 0.01 -0.05 -0.04 0.04 -0.02 -0.05 0.01 18 6 -0.02 0.01 0.02 -0.02 0.04 0.09 -0.01 0.01 -0.03 19 6 0.00 0.00 -0.02 0.04 -0.02 0.00 -0.02 0.02 -0.06 20 6 -0.02 0.02 0.02 -0.05 -0.02 0.10 0.03 0.00 -0.10 21 6 -0.01 0.02 0.02 -0.04 -0.05 0.10 0.06 -0.01 -0.10 22 6 0.00 0.01 0.01 -0.03 -0.08 0.08 0.08 -0.01 -0.14 23 6 -0.01 0.01 0.00 -0.04 -0.08 0.05 0.07 0.00 -0.16 24 6 -0.02 0.02 0.00 -0.08 -0.08 0.04 0.05 0.01 -0.17 25 6 -0.02 0.02 0.01 -0.08 -0.05 0.07 0.02 0.01 -0.14 26 6 0.02 -0.08 -0.03 -0.04 -0.05 -0.09 -0.02 -0.04 0.01 27 6 0.02 -0.04 -0.05 -0.05 -0.06 -0.10 -0.03 -0.05 0.01 28 6 0.00 0.02 -0.04 0.01 0.02 -0.07 -0.01 -0.01 0.03 29 6 -0.02 0.02 -0.01 0.08 0.15 -0.03 0.03 0.07 0.06 30 6 -0.02 -0.03 0.02 0.08 0.15 -0.03 0.02 0.05 0.05 31 6 0.00 -0.07 0.00 0.01 0.03 -0.07 -0.02 -0.03 0.02 32 1 -0.09 0.40 0.27 -0.04 -0.07 0.08 0.01 0.04 0.05 33 1 0.11 -0.16 -0.14 0.07 0.13 0.01 0.07 0.04 -0.01 34 1 -0.01 -0.15 -0.06 0.06 0.12 0.00 -0.03 0.01 0.04 35 1 0.02 0.11 0.07 0.00 -0.08 -0.01 -0.02 -0.07 -0.11 36 1 -0.03 -0.04 0.00 -0.08 -0.11 0.00 0.00 -0.11 0.00 37 1 -0.01 0.01 0.02 -0.03 -0.04 0.12 0.07 -0.01 -0.08 38 1 0.00 0.01 0.01 -0.01 -0.08 0.08 0.11 -0.03 -0.13 39 1 -0.02 0.02 -0.01 -0.09 -0.09 0.02 0.05 0.02 -0.19 40 1 -0.03 0.02 0.01 -0.10 -0.04 0.07 -0.01 0.03 -0.14 41 1 0.03 -0.04 -0.08 -0.08 -0.12 -0.12 -0.04 -0.08 0.00 42 1 -0.03 0.05 0.00 0.14 0.24 0.01 0.06 0.12 0.08 43 1 -0.04 -0.03 0.04 0.13 0.23 0.00 0.04 0.08 0.07 44 1 0.13 -0.09 0.04 0.01 0.06 -0.21 0.05 0.05 -0.05 45 1 0.21 -0.10 -0.02 -0.10 0.11 -0.12 0.02 0.07 -0.02 46 1 -0.26 -0.06 -0.05 0.07 -0.08 0.24 0.11 -0.10 0.39 47 1 -0.26 0.14 0.03 0.07 -0.11 0.19 0.11 -0.11 0.12 48 1 -0.22 0.06 0.01 0.09 -0.21 0.13 0.29 -0.28 0.13 13 14 15 A A A Frequencies -- 152.2584 159.6899 173.5510 Red. masses -- 8.4144 7.9419 7.3880 Frc consts -- 0.1149 0.1193 0.1311 IR Inten -- 7.4525 1.2493 1.8661 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 -0.15 3 9 0.11 0.18 0.03 0.08 0.12 0.05 0.01 -0.12 0.23 4 8 -0.01 -0.07 -0.08 -0.03 0.01 -0.04 -0.07 -0.04 -0.12 5 7 -0.04 -0.06 0.03 0.05 -0.01 -0.07 0.15 -0.10 -0.03 6 7 -0.03 -0.02 0.03 0.02 0.00 -0.03 0.15 0.02 0.01 7 7 -0.07 -0.05 -0.02 0.03 0.05 0.04 0.01 0.08 0.03 8 7 0.03 0.19 0.05 -0.09 -0.18 -0.02 0.01 -0.02 -0.04 9 7 0.00 0.16 0.11 -0.04 -0.21 -0.05 0.07 0.05 -0.04 10 6 -0.05 -0.01 0.00 0.01 0.03 0.03 0.06 0.12 0.04 11 6 -0.07 -0.08 0.00 0.06 0.02 -0.03 0.07 -0.05 -0.02 12 6 -0.01 -0.09 0.03 0.02 0.02 -0.05 0.10 -0.05 0.07 13 6 -0.01 -0.03 -0.03 -0.03 0.01 -0.02 -0.08 0.01 0.00 14 6 -0.02 -0.02 -0.01 -0.01 -0.03 0.02 -0.03 -0.05 -0.04 15 6 -0.02 -0.09 0.10 0.10 -0.11 0.12 0.16 -0.06 -0.05 16 6 -0.01 0.07 0.03 -0.04 -0.02 0.04 -0.01 -0.07 -0.05 17 6 0.03 0.06 0.04 -0.08 -0.17 -0.01 0.06 0.08 0.01 18 6 0.05 0.16 0.05 -0.10 -0.23 -0.03 0.05 0.06 -0.01 19 6 -0.01 -0.05 -0.02 0.04 0.06 0.03 -0.02 -0.03 0.02 20 6 0.05 0.09 0.01 -0.06 -0.15 -0.01 0.03 0.05 0.00 21 6 0.03 -0.01 0.00 -0.01 -0.03 0.01 0.00 0.02 -0.01 22 6 -0.01 -0.12 -0.04 0.06 0.14 0.05 -0.05 -0.03 0.01 23 6 -0.03 -0.15 -0.07 0.09 0.19 0.07 -0.05 -0.06 0.03 24 6 -0.03 -0.11 -0.07 0.07 0.13 0.06 -0.02 -0.05 0.04 25 6 0.00 0.01 -0.03 0.00 -0.04 0.02 0.03 0.01 0.02 26 6 0.00 0.01 -0.03 -0.05 0.00 -0.04 -0.16 0.09 0.02 27 6 0.01 0.02 -0.03 -0.05 -0.01 -0.03 -0.13 0.06 0.09 28 6 0.01 0.00 -0.04 -0.01 0.00 -0.03 -0.04 -0.01 0.10 29 6 -0.09 -0.18 -0.11 -0.05 -0.09 -0.09 0.02 0.00 0.01 30 6 -0.07 -0.15 -0.10 -0.04 -0.06 -0.09 -0.02 0.04 -0.06 31 6 0.03 0.04 -0.03 -0.02 0.04 -0.05 -0.13 0.08 -0.04 32 1 -0.05 0.03 0.00 -0.01 0.04 0.08 0.04 0.23 0.08 33 1 -0.08 -0.12 -0.01 0.08 0.03 -0.05 0.05 -0.12 -0.04 34 1 0.02 -0.01 -0.04 -0.03 -0.03 -0.06 -0.03 -0.06 -0.12 35 1 -0.01 -0.02 -0.06 -0.04 -0.08 -0.05 -0.07 -0.13 -0.07 36 1 0.04 0.01 0.03 -0.08 -0.16 -0.01 0.08 0.13 0.03 37 1 0.06 0.02 0.03 -0.04 -0.07 -0.01 0.00 0.04 -0.02 38 1 0.00 -0.17 -0.04 0.07 0.21 0.05 -0.08 -0.05 0.00 39 1 -0.06 -0.14 -0.09 0.10 0.18 0.08 -0.02 -0.07 0.05 40 1 0.00 0.06 -0.03 -0.01 -0.10 0.02 0.06 0.02 0.03 41 1 0.04 0.07 -0.01 -0.05 0.01 -0.02 -0.17 0.05 0.15 42 1 -0.14 -0.28 -0.14 -0.05 -0.13 -0.10 0.08 -0.03 0.01 43 1 -0.10 -0.19 -0.11 -0.04 -0.07 -0.11 0.02 0.04 -0.13 44 1 -0.04 -0.10 0.10 0.04 0.05 -0.05 0.09 0.01 0.20 45 1 0.05 -0.15 0.02 0.02 0.04 -0.04 0.21 -0.09 0.07 46 1 -0.07 -0.13 0.23 0.10 -0.08 0.28 0.22 0.05 -0.01 47 1 -0.07 -0.02 0.07 0.10 -0.11 0.08 0.22 -0.16 -0.10 48 1 0.09 -0.18 0.07 0.22 -0.21 0.09 0.17 -0.05 -0.05 16 17 18 A A A Frequencies -- 187.7949 202.6329 221.6251 Red. masses -- 5.1333 3.7376 1.3894 Frc consts -- 0.1067 0.0904 0.0402 IR Inten -- 1.5416 6.0455 0.1091 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 0.16 -0.01 0.03 -0.06 0.00 0.00 0.01 3 9 0.03 0.08 0.08 0.00 0.00 -0.04 0.01 0.01 0.03 4 8 -0.04 0.03 0.11 0.01 0.01 -0.01 0.01 0.00 -0.02 5 7 0.03 0.02 -0.19 0.01 0.00 0.01 -0.01 -0.02 0.02 6 7 -0.05 -0.03 -0.12 0.02 0.01 0.01 0.00 -0.01 0.01 7 7 0.08 0.08 0.08 0.00 0.01 0.00 -0.02 -0.01 -0.01 8 7 0.00 -0.06 -0.04 -0.05 -0.08 0.08 0.04 0.05 0.02 9 7 0.02 0.04 -0.01 -0.07 -0.01 0.15 -0.02 0.00 -0.03 10 6 -0.02 -0.01 0.05 0.01 0.01 0.00 -0.01 0.00 0.00 11 6 0.10 0.10 -0.07 0.01 0.00 0.00 -0.02 -0.02 0.01 12 6 -0.04 0.11 -0.16 0.01 -0.01 0.01 0.01 -0.02 0.01 13 6 -0.04 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 14 6 -0.02 -0.05 -0.03 0.01 -0.03 0.01 0.01 0.01 0.02 15 6 0.02 0.01 -0.12 0.04 0.07 -0.13 0.00 0.00 0.04 16 6 -0.01 -0.09 -0.05 -0.01 -0.09 0.01 0.04 0.05 0.02 17 6 0.04 0.09 0.01 -0.08 0.09 0.06 0.00 -0.05 -0.03 18 6 0.03 0.04 -0.01 -0.08 0.01 0.10 0.01 -0.01 -0.01 19 6 -0.02 -0.02 0.00 0.10 -0.03 -0.04 -0.02 0.02 -0.01 20 6 0.02 0.04 0.00 -0.07 0.00 0.11 0.00 -0.01 -0.02 21 6 0.00 0.02 -0.01 0.04 -0.05 0.12 -0.02 0.00 -0.02 22 6 -0.02 -0.02 -0.01 0.14 -0.05 0.03 -0.02 0.02 -0.01 23 6 -0.03 -0.04 0.00 0.12 -0.02 -0.06 -0.01 0.03 -0.01 24 6 -0.01 -0.02 0.00 0.00 0.02 -0.08 0.00 0.01 -0.01 25 6 0.01 0.02 0.00 -0.09 0.02 0.02 0.00 -0.01 -0.02 26 6 -0.04 -0.11 0.01 0.00 0.02 -0.02 -0.02 -0.02 -0.01 27 6 -0.06 -0.14 0.02 0.01 0.03 -0.02 -0.03 -0.04 -0.01 28 6 -0.03 -0.05 0.05 0.01 0.02 -0.03 -0.01 -0.01 0.00 29 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.01 30 6 -0.04 -0.04 0.07 0.01 0.01 -0.04 0.00 0.00 0.00 31 6 -0.01 -0.04 0.07 0.01 0.02 -0.04 -0.01 -0.01 0.00 32 1 -0.06 -0.05 0.14 0.01 0.02 0.00 0.00 0.01 -0.01 33 1 0.18 0.16 -0.10 0.00 -0.01 0.00 -0.03 -0.03 0.01 34 1 -0.09 0.03 0.10 0.03 0.03 0.00 0.03 0.02 -0.01 35 1 -0.04 -0.06 0.00 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 0.00 0.03 -0.01 0.06 -0.11 0.22 -0.02 0.00 -0.03 38 1 -0.04 -0.04 -0.01 0.22 -0.09 0.04 -0.02 0.03 -0.01 39 1 -0.02 -0.04 0.01 -0.03 0.05 -0.18 0.00 0.01 0.00 40 1 0.02 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 0.03 -0.02 -0.03 -0.04 -0.01 42 1 -0.03 0.00 0.09 0.00 -0.01 -0.05 0.02 0.03 0.02 43 1 -0.02 -0.01 0.09 0.01 0.00 -0.04 0.01 0.01 0.01 44 1 0.03 0.13 -0.29 0.01 0.00 0.03 0.00 -0.02 0.03 45 1 -0.12 0.26 -0.12 0.02 -0.02 0.01 0.02 -0.05 0.01 46 1 0.16 0.16 -0.33 0.23 0.25 -0.43 0.28 0.29 -0.32 47 1 0.16 -0.16 -0.01 0.23 -0.16 0.03 0.29 -0.30 0.43 48 1 -0.23 0.09 -0.09 -0.30 0.20 -0.08 -0.55 -0.02 0.05 19 20 21 A A A Frequencies -- 224.8974 252.3751 273.2752 Red. masses -- 4.5718 6.1928 7.6195 Frc consts -- 0.1362 0.2324 0.3353 IR Inten -- 1.9977 0.1851 1.1123 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.05 0.16 0.00 -0.04 0.03 -0.11 0.11 -0.12 2 9 0.05 -0.04 -0.03 -0.02 0.01 -0.07 0.01 -0.05 0.04 3 9 -0.02 0.02 -0.14 0.07 0.14 0.01 0.03 0.05 0.01 4 8 -0.08 -0.03 0.06 0.08 0.10 0.04 -0.13 -0.09 0.02 5 7 0.02 0.00 0.03 0.00 0.09 0.20 0.00 0.01 0.06 6 7 0.04 0.02 0.02 0.09 0.09 0.12 0.02 0.02 0.04 7 7 0.01 0.01 -0.01 0.03 -0.02 -0.06 -0.01 -0.02 -0.02 8 7 -0.10 -0.03 -0.06 -0.01 -0.09 -0.02 -0.07 0.20 -0.05 9 7 0.06 0.04 -0.05 -0.03 0.05 -0.03 0.16 -0.12 0.12 10 6 0.03 0.02 -0.01 0.10 0.02 -0.05 0.01 0.01 -0.01 11 6 0.01 0.00 0.01 -0.02 0.03 0.11 -0.03 -0.01 0.03 12 6 0.01 0.01 0.03 0.03 0.02 0.08 0.00 0.00 0.02 13 6 -0.03 0.02 0.01 0.03 0.02 0.02 -0.04 0.02 -0.01 14 6 -0.08 0.00 -0.02 0.03 -0.01 0.03 -0.06 0.09 -0.08 15 6 0.14 0.01 -0.05 -0.01 0.04 -0.03 0.14 0.08 -0.07 16 6 -0.14 -0.02 -0.01 -0.01 -0.07 0.00 -0.09 0.16 -0.07 17 6 0.05 -0.01 0.09 0.03 0.03 0.04 -0.09 -0.01 -0.14 18 6 0.02 0.00 -0.03 0.01 -0.01 0.00 -0.04 0.06 -0.06 19 6 -0.06 -0.03 0.03 -0.05 0.00 -0.04 0.15 -0.07 0.16 20 6 0.06 0.04 -0.05 0.01 0.03 0.00 0.02 -0.02 -0.04 21 6 0.01 0.05 -0.06 -0.01 0.04 -0.01 0.08 -0.06 -0.01 22 6 -0.07 0.00 -0.01 -0.03 0.00 -0.02 0.09 -0.03 0.04 23 6 -0.07 -0.05 0.04 -0.05 -0.01 -0.03 0.13 -0.05 0.13 24 6 0.00 -0.03 0.05 -0.02 0.01 -0.02 0.07 -0.06 0.11 25 6 0.07 0.02 0.00 0.00 0.04 -0.02 0.06 -0.07 0.07 26 6 0.06 0.02 -0.01 -0.08 -0.14 -0.05 -0.02 -0.05 -0.02 27 6 0.08 0.06 -0.03 -0.19 -0.31 -0.14 -0.07 -0.16 -0.04 28 6 0.04 0.03 -0.05 -0.07 -0.11 -0.07 -0.03 -0.06 -0.01 29 6 0.01 0.00 -0.04 0.03 0.04 -0.02 0.01 0.01 0.02 30 6 0.03 0.00 -0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.01 31 6 0.06 0.00 -0.03 -0.04 -0.07 -0.05 -0.01 -0.04 0.00 32 1 0.03 0.03 -0.02 0.16 0.00 -0.16 0.03 0.01 -0.05 33 1 -0.01 -0.01 0.02 -0.09 0.02 0.16 -0.05 -0.03 0.05 34 1 -0.15 -0.07 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 -0.16 36 1 0.13 0.00 0.14 0.06 0.08 0.07 -0.14 -0.08 -0.18 37 1 0.01 0.09 -0.10 -0.01 0.05 -0.02 0.08 -0.08 0.02 38 1 -0.13 0.01 -0.02 -0.03 -0.01 -0.02 0.02 0.01 0.03 39 1 0.02 -0.05 0.10 -0.01 0.00 -0.01 0.06 -0.06 0.09 40 1 0.13 0.02 0.01 0.00 0.05 -0.02 0.14 -0.12 0.08 41 1 0.10 0.07 -0.04 -0.23 -0.39 -0.17 -0.10 -0.21 -0.06 42 1 -0.02 -0.03 -0.06 0.13 0.22 0.05 0.05 0.09 0.05 43 1 0.00 -0.02 -0.02 0.06 0.09 0.01 0.01 0.03 0.03 44 1 0.01 0.03 0.05 0.02 0.03 0.10 0.01 0.03 0.05 45 1 0.01 -0.01 0.02 -0.01 -0.07 0.05 -0.01 -0.04 0.00 46 1 0.39 0.32 -0.23 -0.11 -0.09 0.06 0.17 0.16 0.07 47 1 0.38 -0.31 0.10 -0.11 0.14 -0.15 0.16 0.01 -0.20 48 1 -0.17 0.04 -0.03 0.16 0.07 -0.01 0.28 0.08 -0.07 22 23 24 A A A Frequencies -- 285.4077 289.0202 295.1766 Red. masses -- 5.5084 5.0509 6.0494 Frc consts -- 0.2644 0.2486 0.3105 IR Inten -- 0.2378 0.6895 6.6282 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.07 0.08 -0.02 -0.08 -0.07 -0.02 -0.01 -0.09 2 9 0.00 -0.01 0.00 0.01 0.00 0.01 -0.01 0.04 -0.08 3 9 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.03 0.04 -0.09 4 8 0.02 0.03 0.01 -0.08 -0.11 -0.05 0.03 0.24 0.28 5 7 0.02 -0.09 -0.04 -0.04 0.18 0.09 0.11 -0.19 -0.01 6 7 0.01 -0.06 -0.02 -0.02 0.12 0.05 0.14 -0.07 0.00 7 7 -0.06 0.00 0.02 0.12 0.00 -0.03 -0.09 0.03 0.01 8 7 0.06 0.18 0.06 0.00 -0.01 -0.04 -0.02 -0.02 -0.05 9 7 -0.09 -0.10 -0.07 -0.01 -0.08 -0.01 0.03 -0.04 0.02 10 6 -0.04 0.00 0.01 0.07 -0.01 -0.03 0.01 0.07 0.01 11 6 -0.03 -0.08 -0.02 0.05 0.14 0.05 -0.02 -0.15 0.00 12 6 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.03 0.03 0.03 13 6 0.00 0.01 0.01 -0.02 -0.01 -0.01 -0.05 0.03 0.05 14 6 0.01 0.03 0.01 -0.05 -0.04 -0.03 -0.03 -0.02 -0.01 15 6 0.11 0.13 -0.12 -0.10 -0.16 0.11 -0.15 -0.11 0.10 16 6 0.01 0.04 0.03 -0.02 -0.05 -0.04 -0.02 -0.02 -0.04 17 6 0.09 0.11 0.10 0.07 0.22 0.04 0.01 0.12 -0.02 18 6 0.07 0.11 0.04 0.03 0.08 0.00 0.00 0.04 -0.03 19 6 0.02 0.19 0.01 0.05 0.09 0.04 0.03 0.01 0.05 20 6 -0.03 -0.10 -0.03 -0.01 -0.05 -0.03 0.01 -0.01 -0.03 21 6 -0.10 -0.16 -0.05 -0.04 -0.10 -0.04 0.01 -0.03 -0.03 22 6 -0.04 0.03 -0.01 0.00 0.01 0.00 0.01 0.00 0.00 23 6 0.04 0.20 0.01 0.05 0.10 0.04 0.03 0.01 0.04 24 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 25 6 -0.07 -0.17 -0.05 -0.02 -0.11 -0.01 0.02 -0.04 0.00 26 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.02 27 6 -0.02 -0.05 -0.02 0.03 0.04 0.02 0.02 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 -0.06 0.05 0.04 0.11 -0.11 -0.08 0.00 0.20 0.02 33 1 -0.04 -0.11 -0.03 0.06 0.21 0.07 -0.08 -0.24 0.00 34 1 0.05 0.08 0.04 -0.10 -0.11 -0.05 -0.10 0.15 0.22 35 1 0.01 0.03 0.01 -0.06 -0.07 -0.04 -0.02 -0.01 -0.02 36 1 0.12 0.07 0.10 0.09 0.33 0.08 0.01 0.19 -0.01 37 1 -0.16 -0.25 -0.10 -0.08 -0.17 -0.05 0.00 -0.06 -0.04 38 1 -0.04 0.04 -0.01 -0.02 0.02 -0.01 -0.02 0.01 -0.01 39 1 0.00 -0.01 0.03 0.01 -0.02 0.03 0.02 -0.03 0.03 40 1 -0.11 -0.26 -0.06 -0.03 -0.17 -0.02 0.05 -0.07 0.00 41 1 -0.03 -0.06 -0.02 0.03 0.05 0.02 0.04 0.03 0.02 42 1 0.02 0.03 0.01 -0.02 -0.03 -0.01 0.02 0.00 -0.01 43 1 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 44 1 0.02 0.00 -0.01 -0.04 -0.01 0.02 0.09 0.18 0.00 45 1 -0.01 -0.02 -0.01 0.02 0.02 0.02 -0.12 0.06 0.03 46 1 0.06 0.08 -0.05 -0.04 -0.08 0.06 -0.15 -0.12 0.06 47 1 0.05 0.14 -0.38 -0.03 -0.18 0.35 -0.14 -0.07 0.32 48 1 0.33 0.28 -0.08 -0.30 -0.31 0.06 -0.31 -0.25 0.06 25 26 27 A A A Frequencies -- 314.8500 341.3919 377.7113 Red. masses -- 7.3229 8.6475 4.1008 Frc consts -- 0.4277 0.5938 0.3447 IR Inten -- 4.8200 5.1569 4.7659 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 0.19 -0.20 0.28 0.00 0.06 0.01 3 9 0.05 -0.09 0.13 0.08 -0.07 0.07 -0.03 -0.05 0.02 4 8 0.31 0.25 -0.22 -0.23 0.16 -0.15 0.02 0.00 0.05 5 7 -0.01 0.00 -0.03 0.06 -0.08 0.07 0.02 0.02 0.09 6 7 -0.02 -0.02 -0.02 0.12 0.00 0.06 0.08 0.05 0.07 7 7 0.00 0.00 0.01 -0.05 0.01 -0.03 0.02 0.01 -0.04 8 7 -0.11 0.02 -0.05 0.04 -0.06 -0.02 0.02 0.14 0.04 9 7 0.07 -0.04 0.03 -0.04 0.02 0.00 -0.01 -0.01 0.00 10 6 -0.02 -0.02 0.01 0.04 0.06 -0.01 0.07 0.04 -0.03 11 6 0.00 0.01 -0.02 -0.03 -0.09 0.04 0.00 0.01 0.06 12 6 0.03 -0.05 -0.02 -0.07 0.11 0.00 -0.04 0.04 -0.10 13 6 0.09 0.01 -0.07 -0.21 0.15 -0.11 0.00 -0.07 -0.04 14 6 0.06 -0.03 -0.04 -0.13 0.02 -0.02 0.00 -0.16 -0.10 15 6 -0.10 -0.05 -0.02 0.01 -0.02 0.03 -0.06 -0.15 -0.19 16 6 -0.11 0.02 -0.03 0.04 -0.03 -0.01 -0.01 -0.01 -0.03 17 6 -0.03 0.07 0.04 0.03 -0.02 0.00 -0.02 -0.15 -0.03 18 6 -0.04 0.03 -0.03 0.02 -0.03 0.00 0.02 0.03 0.01 19 6 0.03 -0.02 0.08 0.01 0.00 -0.05 0.02 0.03 -0.01 20 6 0.02 0.00 -0.06 -0.04 0.01 0.07 0.00 0.01 0.02 21 6 0.03 -0.01 -0.05 -0.02 0.00 0.08 -0.01 -0.01 0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.00 -0.02 0.01 23 6 0.03 -0.02 0.05 0.00 0.00 -0.03 0.01 0.02 0.00 24 6 0.03 -0.02 0.05 -0.03 0.02 -0.03 -0.01 0.00 0.00 25 6 0.04 -0.03 0.00 -0.06 0.03 0.02 -0.03 -0.01 0.01 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.12 -0.02 -0.05 -0.02 27 6 -0.02 0.03 -0.02 0.00 0.02 -0.05 0.03 0.06 0.02 28 6 -0.01 0.01 -0.01 0.02 0.01 -0.05 0.02 0.07 0.02 29 6 -0.01 0.02 -0.01 0.02 0.02 -0.07 0.01 0.05 0.02 30 6 -0.03 0.01 0.01 -0.03 0.05 -0.09 -0.04 -0.04 0.00 31 6 -0.03 0.01 0.01 0.01 0.02 -0.09 -0.05 -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 0.20 -0.23 -0.12 0.20 -0.11 -0.01 0.04 0.07 35 1 0.14 0.05 -0.11 -0.25 -0.12 0.05 0.00 -0.17 -0.14 36 1 0.02 0.09 0.08 0.03 -0.01 0.00 -0.03 -0.29 -0.07 37 1 0.02 -0.02 -0.06 -0.02 -0.01 0.11 -0.01 -0.01 0.03 38 1 -0.05 0.03 -0.02 0.06 -0.03 0.04 0.00 -0.04 0.01 39 1 0.03 -0.03 0.06 -0.04 0.03 -0.06 -0.02 0.00 -0.01 40 1 0.10 -0.06 0.01 -0.11 0.06 0.02 -0.05 -0.03 0.00 41 1 -0.01 0.05 -0.03 -0.01 0.03 -0.04 0.04 0.09 0.02 42 1 -0.03 0.03 0.00 0.03 0.02 -0.07 0.01 0.07 0.03 43 1 -0.02 0.02 -0.01 0.00 0.05 -0.13 -0.05 -0.05 0.00 44 1 -0.03 -0.09 0.07 0.06 0.29 0.06 0.10 0.11 -0.36 45 1 0.12 -0.13 -0.03 -0.15 0.02 -0.04 -0.33 0.16 -0.11 46 1 -0.09 -0.07 -0.17 0.00 0.02 0.19 -0.09 -0.23 -0.28 47 1 -0.08 -0.03 0.14 0.00 -0.03 -0.05 -0.10 -0.11 -0.21 48 1 -0.28 -0.07 -0.03 0.14 -0.09 0.01 -0.09 -0.06 -0.17 28 29 30 A A A Frequencies -- 388.9650 396.9603 404.2951 Red. masses -- 4.5691 2.8742 5.9219 Frc consts -- 0.4073 0.2668 0.5703 IR Inten -- 4.0326 4.8005 6.9812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.03 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.01 2 9 0.05 0.10 0.03 -0.03 -0.04 -0.02 0.10 -0.05 0.02 3 9 -0.04 -0.09 0.00 0.03 0.01 0.09 0.04 -0.11 0.21 4 8 0.02 -0.06 -0.04 0.03 -0.09 0.01 0.00 -0.06 0.26 5 7 0.01 -0.03 0.05 0.02 -0.03 0.06 -0.02 0.03 -0.04 6 7 0.02 -0.01 0.03 0.04 0.00 0.04 -0.05 0.00 -0.03 7 7 -0.05 -0.02 -0.02 -0.05 -0.01 -0.03 0.03 0.00 0.02 8 7 -0.02 -0.08 -0.01 -0.02 -0.03 0.01 0.00 0.02 0.03 9 7 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 10 6 -0.01 0.01 -0.01 0.01 0.02 -0.02 -0.02 -0.03 0.01 11 6 -0.04 -0.05 0.03 -0.04 -0.05 0.03 0.02 0.04 -0.02 12 6 -0.01 0.05 -0.11 -0.03 0.07 -0.15 0.05 -0.08 0.07 13 6 0.04 -0.01 0.00 0.06 -0.03 0.00 0.05 -0.04 0.04 14 6 0.03 0.10 0.08 0.04 0.03 0.02 0.03 -0.01 0.00 15 6 0.06 0.12 0.10 0.01 0.03 0.03 -0.01 0.00 -0.01 16 6 0.01 0.01 0.03 0.01 0.01 0.01 0.00 0.00 0.01 17 6 0.00 0.10 0.03 0.00 0.04 0.02 -0.01 0.00 0.01 18 6 -0.02 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 0.02 19 6 -0.02 -0.02 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.01 20 6 0.01 -0.02 -0.03 0.01 -0.01 -0.01 0.02 -0.01 -0.01 21 6 0.01 0.01 -0.03 0.01 0.00 -0.02 0.01 0.01 -0.02 22 6 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 23 6 -0.01 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 24 6 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 25 6 0.03 0.01 -0.01 0.02 0.00 -0.01 0.02 -0.02 -0.01 26 6 -0.04 -0.08 -0.03 0.03 0.02 0.01 0.02 0.00 -0.03 27 6 0.02 0.05 0.00 -0.01 0.04 -0.03 -0.09 0.10 -0.16 28 6 0.06 0.14 0.04 -0.07 -0.04 -0.06 -0.10 0.14 -0.15 29 6 0.08 0.18 0.06 -0.10 -0.08 -0.08 -0.07 0.17 -0.21 30 6 -0.10 -0.16 -0.05 0.05 0.12 0.05 -0.07 0.02 -0.10 31 6 -0.10 -0.18 -0.05 0.06 0.10 0.04 0.02 -0.02 -0.08 32 1 0.00 0.04 -0.04 0.02 0.07 -0.06 -0.03 -0.07 0.03 33 1 -0.09 -0.09 0.04 -0.09 -0.09 0.05 0.05 0.08 -0.03 34 1 0.04 -0.05 -0.03 -0.02 -0.09 0.00 -0.24 -0.12 0.20 35 1 0.05 0.13 0.10 0.06 0.05 0.02 0.05 0.01 0.00 36 1 0.00 0.19 0.05 0.00 0.08 0.03 -0.03 -0.02 -0.01 37 1 0.01 0.01 -0.04 0.01 0.01 -0.02 0.01 0.02 -0.03 38 1 -0.01 0.05 -0.01 0.00 0.03 -0.01 -0.02 -0.01 -0.01 39 1 0.02 0.00 0.02 0.01 0.00 0.01 0.02 0.01 0.02 40 1 0.06 0.02 -0.01 0.03 0.01 0.00 0.02 -0.03 -0.01 41 1 0.03 0.04 -0.01 0.03 0.07 -0.06 -0.01 0.08 -0.31 42 1 0.13 0.30 0.10 -0.18 -0.16 -0.11 -0.12 0.23 -0.20 43 1 -0.14 -0.21 -0.05 0.05 0.17 0.10 -0.15 0.00 0.00 44 1 0.12 0.08 -0.39 0.15 0.12 -0.56 -0.09 -0.16 0.29 45 1 -0.31 0.17 -0.11 -0.46 0.28 -0.14 0.30 -0.19 0.07 46 1 0.08 0.16 0.14 0.02 0.03 0.02 -0.02 -0.03 -0.04 47 1 0.08 0.09 0.07 0.02 0.03 0.06 -0.02 0.02 0.00 48 1 0.09 0.11 0.09 -0.01 0.02 0.03 -0.02 0.02 0.00 31 32 33 A A A Frequencies -- 409.7452 437.1228 464.1295 Red. masses -- 2.9865 5.5022 12.7183 Frc consts -- 0.2954 0.6194 1.6142 IR Inten -- 0.0610 1.7476 1.7115 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.03 -0.07 0.01 -0.01 0.01 2 9 0.00 0.00 0.00 0.03 -0.01 0.02 -0.35 0.10 0.26 3 9 0.00 0.00 0.00 0.00 0.01 -0.04 0.40 -0.15 -0.21 4 8 0.00 0.00 -0.01 -0.06 0.02 -0.04 -0.02 -0.02 0.14 5 7 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 0.00 7 7 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 8 7 0.00 -0.01 0.00 0.00 0.06 0.25 -0.01 0.01 0.01 9 7 0.00 -0.01 0.00 0.03 0.05 -0.05 0.00 0.02 0.00 10 6 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 0.00 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 12 6 0.00 0.00 0.00 -0.02 0.01 0.03 0.02 -0.03 -0.02 13 6 0.00 0.00 0.00 -0.08 0.00 0.00 0.04 -0.01 -0.04 14 6 0.00 0.01 0.00 0.01 -0.12 0.07 0.02 0.02 -0.02 15 6 0.00 0.01 0.01 -0.01 -0.03 -0.07 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.06 -0.06 0.10 0.01 0.03 0.00 17 6 0.00 0.01 0.00 -0.15 0.08 0.10 0.01 0.02 0.02 18 6 0.00 0.00 0.00 -0.11 -0.02 0.16 0.00 -0.01 0.00 19 6 0.01 0.01 0.00 -0.16 -0.08 0.07 -0.02 -0.04 -0.01 20 6 0.00 0.00 0.00 0.05 -0.15 -0.11 -0.02 -0.04 0.00 21 6 0.09 0.19 0.03 0.07 0.01 -0.14 0.00 0.00 0.01 22 6 -0.09 -0.19 -0.03 0.00 0.09 -0.06 0.01 0.02 0.01 23 6 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.01 -0.01 0.00 24 6 0.09 0.19 0.03 0.12 0.03 0.02 0.01 0.03 0.00 25 6 -0.09 -0.19 -0.03 0.15 -0.04 -0.09 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.04 -0.02 -0.02 -0.07 0.08 -0.08 27 6 0.00 0.00 0.00 0.01 0.03 0.03 -0.04 0.09 -0.19 28 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.26 -0.05 -0.26 29 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.06 -0.03 0.01 30 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.00 -0.05 0.11 31 6 0.00 0.00 0.00 -0.01 0.00 -0.03 -0.27 0.10 0.17 32 1 0.00 0.00 0.00 0.02 0.01 0.00 0.00 -0.01 -0.01 33 1 0.00 -0.01 0.00 0.02 0.02 0.01 -0.01 0.01 0.01 34 1 0.01 0.00 -0.01 0.11 0.21 0.08 -0.22 -0.10 0.08 35 1 0.00 0.01 0.01 -0.05 -0.17 0.14 0.02 0.02 -0.02 36 1 0.00 -0.02 0.00 -0.29 0.09 0.02 0.01 0.03 0.02 37 1 0.20 0.41 0.06 0.08 0.13 -0.23 0.01 0.02 0.01 38 1 -0.19 -0.40 -0.06 -0.02 0.22 -0.05 0.03 0.06 0.01 39 1 0.20 0.41 0.06 0.20 0.09 0.14 0.03 0.06 0.01 40 1 -0.19 -0.39 -0.06 0.25 0.00 -0.07 0.01 0.02 0.00 41 1 0.00 0.00 0.00 0.02 0.06 0.06 -0.15 0.07 -0.01 42 1 0.00 0.00 0.00 0.03 -0.07 -0.02 -0.23 0.12 0.02 43 1 0.00 0.00 0.00 0.06 0.07 -0.04 0.11 -0.05 -0.10 44 1 0.00 0.01 -0.02 -0.03 0.03 0.09 -0.01 -0.04 0.04 45 1 -0.01 0.01 0.00 0.03 -0.01 0.03 0.06 -0.09 -0.04 46 1 0.00 0.01 0.01 -0.04 -0.10 -0.17 0.00 0.00 0.00 47 1 0.00 0.00 0.01 -0.05 -0.01 -0.20 0.00 0.01 0.02 48 1 0.00 0.00 0.01 0.02 0.15 -0.02 -0.01 -0.01 -0.01 34 35 36 A A A Frequencies -- 472.3594 480.2722 535.5463 Red. masses -- 5.4994 3.4331 6.4835 Frc consts -- 0.7229 0.4666 1.0956 IR Inten -- 3.2274 2.7271 12.5681 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.05 -0.04 0.00 0.01 0.00 0.13 -0.04 0.05 2 9 0.00 0.01 0.03 -0.02 -0.04 -0.01 0.00 0.02 -0.05 3 9 0.03 -0.01 -0.03 0.00 -0.01 -0.01 0.04 -0.02 0.01 4 8 0.00 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 0.00 -0.06 5 7 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 -0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 7 -0.04 -0.11 0.05 -0.02 -0.02 0.04 0.02 0.00 0.02 9 7 -0.05 -0.11 -0.04 -0.01 -0.02 -0.02 0.19 -0.12 0.16 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 12 6 0.00 0.00 0.00 -0.03 0.05 0.01 -0.03 0.04 0.05 13 6 -0.02 -0.01 0.02 0.02 0.03 0.02 -0.03 0.00 0.05 14 6 0.00 -0.02 0.09 0.03 -0.02 -0.01 -0.05 -0.03 0.04 15 6 0.01 0.05 0.04 -0.02 -0.04 -0.01 0.00 0.00 0.01 16 6 0.00 -0.09 0.04 0.01 -0.02 0.01 0.01 -0.06 0.00 17 6 -0.10 -0.10 -0.02 -0.04 -0.02 0.02 -0.06 -0.01 0.05 18 6 -0.02 0.04 0.08 -0.02 0.01 0.04 -0.09 0.05 -0.04 19 6 0.08 0.29 0.09 0.00 0.06 0.02 0.14 -0.09 0.18 20 6 0.17 0.25 0.01 0.04 0.04 0.00 -0.15 0.09 -0.14 21 6 0.04 0.03 -0.05 0.02 0.01 -0.02 -0.08 0.06 -0.18 22 6 -0.08 -0.16 -0.05 -0.02 -0.03 -0.01 -0.05 0.05 -0.19 23 6 0.03 0.07 0.01 0.00 0.01 0.00 0.06 -0.04 0.04 24 6 -0.04 -0.19 -0.03 0.01 -0.04 -0.01 -0.15 0.07 -0.04 25 6 0.08 0.02 -0.03 0.03 0.00 -0.01 -0.16 0.09 -0.07 26 6 -0.05 -0.06 -0.02 0.10 0.18 0.07 0.03 -0.03 0.06 27 6 0.02 0.06 0.01 -0.08 -0.14 -0.05 0.00 0.02 -0.05 28 6 0.01 -0.02 -0.03 0.04 0.07 0.02 -0.01 0.02 -0.07 29 6 -0.01 -0.04 -0.03 0.05 0.09 0.03 -0.03 0.03 -0.03 30 6 0.04 0.05 0.01 -0.08 -0.15 -0.05 0.02 -0.05 0.08 31 6 -0.05 -0.05 -0.02 0.11 0.19 0.07 0.04 -0.05 0.07 32 1 0.00 0.00 0.00 -0.02 0.02 0.01 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.03 -0.02 0.02 -0.01 -0.02 34 1 0.06 0.05 0.02 -0.03 -0.10 -0.07 0.27 0.34 0.15 35 1 -0.01 -0.02 0.14 0.02 -0.04 -0.01 -0.07 -0.04 0.07 36 1 -0.16 -0.09 -0.05 -0.07 -0.02 0.00 -0.06 -0.05 0.04 37 1 -0.05 -0.11 -0.10 0.00 -0.01 -0.04 -0.05 0.06 -0.11 38 1 -0.21 -0.38 -0.09 -0.04 -0.06 -0.02 -0.20 0.13 -0.21 39 1 -0.14 -0.43 -0.02 -0.01 -0.09 0.01 -0.19 0.12 -0.20 40 1 0.03 -0.14 -0.05 0.03 -0.03 -0.02 -0.10 0.06 -0.06 41 1 0.07 0.16 0.06 -0.26 -0.45 -0.17 0.04 0.02 -0.13 42 1 -0.02 -0.02 -0.02 0.01 0.02 0.00 -0.13 0.10 -0.02 43 1 0.11 0.16 0.03 -0.28 -0.50 -0.18 -0.03 -0.05 0.17 44 1 0.00 0.00 0.01 0.03 0.07 -0.13 -0.01 0.04 0.01 45 1 0.01 0.00 0.01 -0.14 0.15 0.02 -0.05 0.10 0.07 46 1 0.01 0.04 0.02 -0.03 -0.08 -0.05 0.01 0.03 0.03 47 1 0.01 0.03 -0.02 -0.03 -0.01 0.04 0.01 -0.03 -0.04 48 1 0.04 0.11 0.06 -0.07 -0.05 -0.01 0.03 0.03 0.02 37 38 39 A A A Frequencies -- 541.6437 567.1861 568.3851 Red. masses -- 4.5322 6.1956 3.6387 Frc consts -- 0.7834 1.1743 0.6926 IR Inten -- 20.3445 5.9284 4.9041 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 -0.04 0.03 0.00 0.00 -0.01 -0.03 0.02 0.01 2 9 0.00 -0.05 0.11 0.00 0.00 0.00 0.03 -0.01 0.06 3 9 -0.07 0.04 -0.02 0.00 -0.01 0.00 0.02 0.04 -0.03 4 8 0.04 -0.03 0.13 0.00 0.01 0.00 0.03 -0.07 -0.03 5 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 7 -0.01 0.02 0.02 0.00 0.01 0.01 0.00 -0.04 -0.04 7 7 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 0.02 8 7 -0.03 -0.02 0.02 0.00 0.02 0.03 0.02 0.01 0.00 9 7 0.06 -0.05 0.05 -0.10 -0.04 0.10 0.01 0.03 0.04 10 6 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.02 0.00 0.01 11 6 -0.02 0.02 0.02 0.00 0.01 0.01 0.01 -0.03 -0.04 12 6 0.06 -0.08 -0.10 0.00 -0.02 -0.01 -0.04 0.11 0.11 13 6 0.06 -0.02 -0.08 -0.02 -0.02 -0.01 0.04 0.04 0.13 14 6 0.09 0.02 -0.03 -0.01 -0.02 0.02 0.09 -0.04 0.04 15 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.01 16 6 0.03 0.07 0.01 0.01 0.01 0.03 0.00 -0.06 0.00 17 6 -0.03 0.01 0.05 -0.01 0.04 0.03 0.01 -0.03 -0.03 18 6 -0.05 -0.01 0.00 -0.02 -0.04 -0.01 0.02 0.05 0.00 19 6 0.05 0.00 0.08 0.38 0.07 -0.35 0.04 -0.13 -0.10 20 6 -0.05 0.03 -0.05 0.02 -0.09 -0.10 0.03 0.05 -0.03 21 6 -0.02 0.04 -0.06 0.07 0.04 -0.07 -0.01 -0.03 -0.04 22 6 -0.02 0.00 -0.07 -0.12 0.00 0.15 -0.02 0.03 0.03 23 6 0.01 -0.02 0.01 -0.14 -0.09 0.10 0.02 0.08 0.04 24 6 -0.05 0.01 -0.02 -0.15 0.02 0.14 -0.04 0.04 0.03 25 6 -0.05 0.04 -0.02 0.07 0.04 -0.06 -0.02 -0.03 -0.03 26 6 -0.08 0.06 -0.11 -0.01 -0.03 -0.01 -0.01 0.11 0.07 27 6 -0.01 -0.03 0.10 -0.01 -0.01 -0.01 -0.05 0.05 0.03 28 6 0.03 -0.02 0.13 0.03 0.05 0.01 -0.08 -0.16 -0.06 29 6 0.08 -0.07 0.04 -0.01 -0.01 -0.01 0.08 0.03 -0.04 30 6 -0.04 0.09 -0.19 0.00 0.00 0.00 0.03 0.00 -0.08 31 6 -0.07 0.13 -0.13 0.02 0.03 0.01 -0.07 -0.07 -0.08 32 1 0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.04 0.01 0.04 33 1 -0.03 0.03 0.04 0.00 0.01 0.01 0.03 -0.06 -0.08 34 1 -0.31 -0.33 -0.08 0.08 0.16 0.09 -0.08 -0.40 -0.21 35 1 0.11 0.04 -0.05 -0.02 -0.02 0.03 0.09 -0.05 0.03 36 1 -0.04 0.05 0.05 -0.03 0.04 0.01 0.02 -0.08 -0.03 37 1 0.00 0.04 -0.04 0.11 0.27 -0.20 -0.07 -0.12 -0.08 38 1 -0.07 0.03 -0.08 -0.19 0.23 0.15 -0.11 -0.04 0.01 39 1 -0.07 0.03 -0.07 -0.04 0.13 0.29 -0.07 -0.06 0.04 40 1 -0.02 0.04 -0.02 0.30 0.15 -0.01 -0.02 -0.15 -0.03 41 1 -0.13 -0.07 0.24 -0.03 -0.05 -0.02 0.01 0.18 0.11 42 1 0.26 -0.24 0.00 -0.06 -0.09 -0.04 0.27 0.26 0.05 43 1 0.05 0.06 -0.39 -0.03 -0.05 -0.01 0.15 0.17 -0.07 44 1 0.03 -0.10 -0.05 -0.01 -0.02 0.01 0.03 0.11 -0.10 45 1 0.07 -0.15 -0.12 0.02 -0.03 -0.02 -0.17 0.30 0.16 46 1 -0.02 -0.06 -0.06 0.01 0.01 -0.02 -0.05 -0.13 -0.11 47 1 -0.02 0.06 0.04 0.00 -0.01 -0.05 -0.05 0.05 0.06 48 1 -0.04 0.00 -0.01 0.02 0.05 0.01 -0.08 0.00 0.01 40 41 42 A A A Frequencies -- 569.3612 582.1958 590.7966 Red. masses -- 4.0936 4.5159 1.3295 Frc consts -- 0.7819 0.9018 0.2734 IR Inten -- 8.2022 4.7843 188.9888 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.04 0.02 0.09 -0.04 0.01 -0.02 0.01 0.01 2 9 0.01 0.02 -0.01 -0.01 0.03 -0.05 -0.01 0.00 0.02 3 9 0.02 0.02 0.02 0.00 0.00 0.05 -0.01 0.01 0.00 4 8 -0.03 -0.01 -0.02 -0.05 0.04 0.01 -0.01 -0.06 0.02 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 -0.03 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 7 7 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 8 7 -0.03 0.01 0.02 -0.11 -0.05 0.05 0.01 -0.01 -0.01 9 7 -0.03 -0.07 -0.04 0.00 0.06 0.01 0.00 0.00 -0.01 10 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 12 6 -0.01 0.06 0.05 0.03 -0.03 -0.06 0.02 -0.02 -0.02 13 6 0.03 0.07 0.00 0.03 0.07 -0.12 0.03 0.00 -0.01 14 6 0.06 0.03 -0.10 0.01 0.08 -0.14 0.00 0.02 -0.02 15 6 -0.01 -0.06 -0.05 -0.01 -0.03 -0.04 -0.01 0.00 0.01 16 6 0.03 0.11 -0.01 0.01 0.12 -0.02 0.01 -0.04 -0.03 17 6 -0.01 0.05 0.05 -0.09 -0.01 0.10 0.01 0.00 -0.01 18 6 -0.05 -0.07 0.00 -0.09 -0.03 0.07 0.00 0.00 -0.01 19 6 0.03 0.23 0.10 -0.02 -0.14 -0.10 -0.01 0.01 0.00 20 6 -0.06 -0.10 0.01 0.09 0.10 -0.01 0.00 0.00 0.00 21 6 0.03 0.06 0.03 0.05 -0.03 -0.03 0.00 0.00 0.01 22 6 0.01 -0.04 -0.03 -0.02 -0.01 0.06 0.00 0.00 0.00 23 6 -0.06 -0.16 -0.05 0.04 0.15 0.06 0.00 0.00 0.00 24 6 0.01 -0.05 -0.03 -0.02 0.00 0.04 0.01 0.00 0.00 25 6 0.03 0.06 0.03 0.03 -0.04 -0.05 0.00 0.00 0.00 26 6 0.08 0.08 0.03 0.11 0.04 -0.04 0.02 0.06 0.00 27 6 0.03 0.02 0.00 0.09 -0.02 -0.01 0.00 0.00 0.01 28 6 -0.09 -0.15 -0.06 -0.06 -0.09 -0.02 -0.03 -0.06 -0.01 29 6 0.01 0.05 0.03 -0.04 0.04 0.09 0.03 0.02 0.01 30 6 -0.02 -0.02 0.03 -0.06 -0.01 0.07 -0.02 0.00 -0.04 31 6 -0.04 -0.11 -0.02 -0.01 -0.05 0.02 -0.02 0.02 -0.03 32 1 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 33 1 0.01 -0.04 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 34 1 -0.14 -0.20 -0.13 -0.14 0.05 -0.01 0.33 0.76 0.49 35 1 0.05 0.00 -0.14 0.00 0.06 -0.16 0.00 0.02 0.00 36 1 -0.02 0.10 0.06 -0.17 0.16 0.09 0.02 -0.01 0.00 37 1 0.16 0.29 0.09 -0.10 -0.27 -0.12 0.00 0.00 0.01 38 1 0.15 0.15 0.01 -0.19 -0.24 0.02 0.01 0.00 0.01 39 1 0.11 0.17 -0.02 -0.12 -0.25 0.07 0.01 0.00 0.00 40 1 0.11 0.32 0.06 -0.04 -0.30 -0.08 0.00 0.01 0.00 41 1 0.12 0.15 0.03 0.14 0.04 -0.01 0.01 0.03 0.04 42 1 0.13 0.32 0.13 0.00 0.20 0.15 0.11 0.08 0.04 43 1 0.07 0.14 0.11 -0.04 0.06 0.14 0.01 0.03 -0.07 44 1 0.00 0.07 0.04 -0.01 -0.02 0.10 0.02 -0.04 -0.04 45 1 -0.01 0.06 0.05 0.12 -0.19 -0.10 -0.01 0.00 -0.01 46 1 -0.05 -0.12 -0.07 -0.01 -0.02 0.03 0.00 0.02 0.06 47 1 -0.04 0.02 0.06 -0.01 0.01 0.07 0.00 0.01 0.05 48 1 -0.08 -0.14 -0.08 -0.03 -0.18 -0.08 -0.01 -0.06 -0.01 43 44 45 A A A Frequencies -- 625.1290 635.7247 646.3763 Red. masses -- 3.9864 5.4589 4.6630 Frc consts -- 0.9179 1.2999 1.1478 IR Inten -- 5.0089 6.2506 10.0134 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.02 0.01 0.16 -0.04 -0.01 -0.05 0.02 0.04 2 9 0.01 0.00 0.00 0.00 -0.02 0.05 0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.01 -0.04 0.00 -0.03 0.01 4 8 -0.06 -0.03 -0.01 0.10 -0.06 -0.03 -0.08 -0.04 0.00 5 7 -0.01 0.01 0.02 -0.03 0.05 0.04 -0.04 0.09 0.09 6 7 0.01 -0.02 -0.02 0.02 -0.04 -0.06 0.04 -0.09 -0.07 7 7 -0.01 0.01 0.01 -0.01 0.03 0.03 -0.05 0.03 0.05 8 7 0.06 -0.05 -0.01 -0.17 0.07 -0.03 0.03 -0.04 0.01 9 7 0.01 0.00 0.02 -0.04 0.02 -0.04 0.01 -0.01 0.00 10 6 0.00 0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 0.02 11 6 0.01 -0.02 -0.02 0.03 -0.04 -0.06 0.03 -0.09 -0.09 12 6 -0.03 0.05 0.07 -0.04 0.06 0.11 0.00 0.10 0.06 13 6 -0.02 0.00 0.02 0.03 -0.03 0.12 0.06 0.11 -0.04 14 6 0.10 -0.06 0.01 -0.08 0.06 -0.10 0.18 0.06 -0.07 15 6 0.01 -0.07 -0.08 -0.01 -0.01 -0.03 0.01 0.00 0.01 16 6 0.15 0.27 0.11 -0.16 0.08 -0.08 0.06 -0.13 -0.08 17 6 0.05 0.06 -0.02 -0.06 0.00 0.07 -0.01 -0.03 0.00 18 6 -0.02 -0.19 -0.08 -0.08 -0.03 -0.01 0.03 0.10 0.06 19 6 0.01 -0.03 -0.01 -0.05 0.03 0.00 -0.01 0.00 0.03 20 6 0.01 0.06 0.02 0.02 0.00 0.01 0.00 -0.02 -0.02 21 6 -0.03 0.06 0.00 0.07 -0.03 0.04 0.03 -0.04 -0.02 22 6 -0.03 -0.02 -0.05 0.04 -0.04 0.07 0.01 0.01 0.03 23 6 0.04 0.07 0.00 0.00 0.00 0.01 -0.02 -0.02 0.01 24 6 -0.01 -0.03 -0.01 0.01 -0.02 0.02 -0.03 0.04 -0.01 25 6 0.00 0.03 0.04 0.03 0.00 0.00 -0.02 -0.01 -0.06 26 6 -0.03 -0.04 0.01 -0.09 -0.04 0.07 0.04 -0.03 -0.08 27 6 -0.04 -0.01 -0.01 -0.13 0.00 0.00 0.04 -0.11 -0.04 28 6 0.05 0.09 0.02 0.07 0.14 0.04 0.10 0.16 0.07 29 6 -0.01 -0.03 -0.03 0.04 -0.07 -0.12 -0.10 -0.08 0.04 30 6 0.04 0.02 0.01 0.12 0.03 -0.03 -0.03 0.12 0.04 31 6 -0.01 -0.02 0.00 -0.04 -0.04 -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 0.03 33 1 0.03 -0.05 -0.06 0.09 -0.12 -0.15 0.11 -0.24 -0.24 34 1 0.14 0.29 0.18 0.30 0.19 0.13 -0.14 0.06 0.04 35 1 0.08 -0.12 -0.04 0.02 0.15 -0.22 0.14 0.02 -0.03 36 1 0.19 0.42 0.15 -0.15 0.15 0.05 -0.03 -0.27 -0.07 37 1 -0.09 -0.10 0.01 0.06 -0.06 0.05 0.05 0.04 -0.03 38 1 -0.11 -0.20 -0.07 0.05 -0.08 0.07 0.03 0.10 0.04 39 1 -0.09 -0.19 -0.06 0.01 -0.05 0.04 0.00 0.10 0.02 40 1 -0.08 -0.10 0.01 0.02 -0.03 0.00 0.03 0.04 -0.05 41 1 -0.05 -0.05 -0.03 -0.17 -0.07 -0.02 -0.01 -0.19 -0.06 42 1 -0.08 -0.13 -0.07 -0.02 -0.25 -0.18 -0.20 -0.25 -0.02 43 1 0.02 0.00 0.02 0.13 0.02 -0.06 -0.02 0.14 0.05 44 1 -0.03 0.06 0.09 0.01 0.03 -0.11 -0.04 0.09 0.17 45 1 -0.01 0.07 0.08 -0.17 0.24 0.15 0.06 -0.04 0.03 46 1 -0.06 -0.21 -0.26 0.03 0.08 0.10 -0.09 -0.15 -0.02 47 1 -0.08 0.04 -0.11 0.03 -0.06 0.04 -0.07 0.20 0.26 48 1 -0.06 0.10 -0.03 0.00 -0.16 -0.07 -0.12 -0.18 -0.04 46 47 48 A A A Frequencies -- 659.6556 666.9338 693.7380 Red. masses -- 7.1481 4.2062 3.6328 Frc consts -- 1.8326 1.1023 1.0301 IR Inten -- 1.7320 25.3645 29.9022 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 2 9 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 4 8 -0.01 0.00 0.00 0.04 0.02 0.02 -0.01 0.00 0.00 5 7 0.04 -0.06 -0.06 -0.13 0.16 0.18 0.04 -0.05 -0.05 6 7 -0.03 0.04 0.04 0.10 -0.08 -0.11 -0.09 0.14 0.16 7 7 0.01 -0.03 -0.03 -0.01 0.12 0.09 -0.11 0.16 0.17 8 7 0.04 -0.03 -0.05 0.02 0.00 -0.01 0.00 -0.01 0.00 9 7 0.04 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 0.00 0.04 0.03 -0.01 0.09 -0.18 -0.18 11 6 -0.03 0.04 0.05 0.11 -0.12 -0.12 0.03 -0.08 -0.07 12 6 0.01 0.00 0.00 -0.09 -0.09 -0.04 0.03 0.02 -0.02 13 6 -0.02 -0.01 0.02 -0.02 -0.07 -0.04 0.00 0.01 0.00 14 6 0.01 -0.02 0.02 -0.10 -0.04 0.06 0.02 0.01 -0.01 15 6 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.00 16 6 0.05 0.07 0.03 -0.01 0.03 0.05 0.01 0.00 0.00 17 6 0.04 -0.01 -0.04 0.02 0.01 -0.02 0.00 0.00 0.00 18 6 0.03 -0.01 -0.02 0.01 -0.03 -0.02 0.00 0.02 0.01 19 6 -0.14 0.04 0.20 -0.02 0.00 0.03 0.00 0.00 0.00 20 6 0.05 -0.02 -0.07 0.01 0.00 -0.01 0.00 0.00 0.00 21 6 0.30 -0.14 0.03 0.04 -0.01 0.01 0.00 0.00 0.00 22 6 0.10 -0.09 0.27 0.01 -0.01 0.03 0.00 0.00 0.00 23 6 -0.05 0.01 0.06 0.00 0.01 0.01 0.00 0.00 0.00 24 6 -0.28 0.15 -0.06 -0.04 0.02 -0.01 0.00 0.00 0.00 25 6 -0.08 0.09 -0.33 -0.01 0.02 -0.04 0.00 -0.01 0.00 26 6 -0.02 0.00 0.03 0.00 -0.03 -0.04 0.00 0.01 0.02 27 6 -0.03 0.02 0.00 0.05 0.03 0.02 -0.02 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.05 -0.10 -0.03 0.00 0.01 0.00 29 6 0.02 0.01 -0.02 0.02 0.05 0.04 0.01 -0.01 -0.02 30 6 0.03 -0.03 0.00 -0.06 -0.03 -0.03 0.03 -0.02 0.01 31 6 0.01 0.00 0.01 0.04 0.09 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.07 -0.03 -0.05 0.31 -0.51 -0.54 33 1 -0.09 0.14 0.15 0.33 -0.38 -0.45 0.11 -0.24 -0.23 34 1 0.03 0.03 0.01 -0.02 -0.08 -0.04 0.00 0.02 0.00 35 1 0.00 -0.03 0.01 -0.09 -0.02 0.07 0.01 0.00 -0.01 36 1 0.13 0.05 0.03 0.05 0.08 0.02 -0.01 -0.03 -0.01 37 1 0.28 -0.12 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 38 1 0.03 -0.06 0.27 -0.01 -0.03 0.03 0.01 0.02 0.00 39 1 -0.26 0.13 0.00 -0.05 0.00 -0.01 0.01 0.01 0.00 40 1 -0.03 0.06 -0.32 -0.01 0.01 -0.04 0.00 0.00 0.00 41 1 -0.02 0.03 0.00 0.09 0.10 0.05 -0.03 0.00 -0.01 42 1 0.02 0.02 -0.02 0.07 0.11 0.06 0.00 0.00 -0.02 43 1 0.02 -0.03 0.01 -0.08 -0.08 -0.06 0.03 -0.01 0.02 44 1 0.03 0.02 -0.01 -0.14 -0.16 -0.04 0.02 0.02 0.01 45 1 0.03 0.04 0.01 -0.14 -0.16 -0.07 0.07 0.03 -0.01 46 1 -0.01 -0.03 -0.06 0.06 0.11 0.03 -0.01 -0.02 -0.01 47 1 -0.01 0.00 -0.04 0.04 -0.11 -0.15 -0.01 0.02 0.02 48 1 0.00 0.05 0.01 0.08 0.14 0.05 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 700.6336 710.8845 720.8760 Red. masses -- 5.6492 5.6553 5.0202 Frc consts -- 1.6339 1.6839 1.5371 IR Inten -- 13.4779 19.9937 12.1823 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.00 0.04 -0.01 -0.03 -0.03 0.01 -0.01 2 9 -0.02 -0.01 0.03 0.04 0.00 -0.05 -0.02 0.03 0.04 3 9 -0.06 0.03 0.01 0.12 -0.06 -0.03 -0.06 0.02 0.02 4 8 -0.05 0.02 -0.01 0.09 -0.05 0.00 0.01 0.04 0.02 5 7 -0.02 0.02 0.03 0.02 -0.05 -0.05 -0.04 0.01 0.03 6 7 0.02 -0.02 -0.02 -0.02 0.04 0.02 0.03 0.01 -0.02 7 7 0.01 -0.01 -0.01 0.01 0.01 0.01 0.04 0.02 0.00 8 7 -0.08 -0.24 -0.07 -0.07 -0.09 -0.06 0.06 -0.04 0.02 9 7 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 10 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.03 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.01 0.01 0.03 0.00 0.01 12 6 0.00 -0.02 -0.04 -0.05 0.02 0.10 -0.03 -0.15 -0.10 13 6 -0.02 0.00 -0.03 -0.02 -0.05 0.08 0.00 -0.02 -0.05 14 6 0.07 0.00 -0.02 -0.11 -0.08 0.09 -0.14 -0.01 0.00 15 6 0.01 -0.02 -0.04 -0.02 -0.03 -0.01 -0.02 0.00 0.01 16 6 0.07 0.23 0.06 -0.05 0.17 0.11 0.05 0.01 0.05 17 6 -0.03 -0.07 -0.01 0.00 -0.05 -0.03 0.01 0.00 -0.01 18 6 0.07 0.29 0.11 0.04 0.12 0.01 0.02 0.00 0.03 19 6 0.02 0.02 -0.02 0.00 0.02 0.00 0.01 -0.01 0.01 20 6 0.04 0.07 0.01 0.03 0.06 0.01 0.01 0.00 0.01 21 6 -0.07 -0.10 -0.03 -0.02 -0.06 -0.01 -0.02 0.01 -0.01 22 6 0.02 0.08 -0.01 0.03 0.05 0.01 -0.02 0.01 -0.01 23 6 -0.06 -0.12 -0.02 -0.04 -0.09 -0.01 -0.01 0.00 0.00 24 6 0.06 0.06 0.02 0.03 0.05 0.01 -0.01 0.01 -0.01 25 6 -0.03 -0.11 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.02 26 6 -0.07 -0.06 0.03 0.08 0.09 -0.03 0.18 0.30 0.12 27 6 -0.07 0.07 0.00 0.10 -0.10 0.01 -0.07 -0.06 -0.04 28 6 -0.04 -0.02 -0.02 0.06 0.01 0.02 0.04 0.10 0.03 29 6 0.09 0.01 -0.08 -0.15 -0.01 0.13 0.00 -0.10 -0.09 30 6 0.13 -0.12 0.03 -0.24 0.19 -0.06 0.14 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 -0.02 0.06 0.05 0.03 -0.05 -0.04 0.02 0.02 0.01 33 1 0.01 -0.01 -0.01 -0.01 0.06 0.04 0.07 0.00 -0.03 34 1 0.03 0.18 0.09 0.22 0.08 0.09 -0.06 -0.07 -0.05 35 1 0.06 -0.02 -0.08 -0.08 -0.07 0.02 -0.16 -0.01 0.10 36 1 -0.12 -0.35 -0.12 0.01 0.06 0.01 0.02 -0.02 0.00 37 1 -0.01 0.02 -0.02 -0.01 -0.05 0.00 -0.02 0.02 -0.03 38 1 0.14 0.33 0.02 0.09 0.17 0.03 -0.02 0.02 -0.01 39 1 0.19 0.30 0.07 0.10 0.18 0.04 0.00 0.01 -0.01 40 1 0.02 -0.02 0.01 -0.02 -0.05 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.13 0.00 0.03 -0.18 0.02 -0.22 -0.35 -0.17 42 1 0.05 0.02 -0.08 -0.08 0.00 0.14 0.09 0.05 -0.03 43 1 0.09 -0.17 0.02 -0.19 0.27 -0.06 0.28 0.25 0.12 44 1 -0.03 -0.03 0.04 0.01 0.03 -0.08 -0.05 -0.20 -0.17 45 1 0.03 -0.10 -0.05 -0.13 0.23 0.15 -0.11 -0.15 -0.12 46 1 -0.03 -0.11 -0.13 0.05 0.04 -0.09 0.07 0.16 0.11 47 1 -0.04 0.06 -0.01 0.02 -0.16 -0.25 0.06 -0.16 -0.13 48 1 -0.04 0.03 -0.02 0.06 0.22 0.06 0.10 0.03 0.01 52 53 54 A A A Frequencies -- 736.7997 760.9122 772.7916 Red. masses -- 1.9536 4.8289 2.5397 Frc consts -- 0.6249 1.6473 0.8936 IR Inten -- 12.5448 22.1457 34.3567 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 0.00 0.02 2 9 -0.01 0.00 0.00 -0.07 0.02 0.04 -0.05 0.02 0.03 3 9 -0.01 0.00 0.01 -0.05 0.01 0.04 -0.03 0.01 0.03 4 8 -0.01 0.01 0.00 0.05 -0.01 0.01 0.01 -0.01 0.00 5 7 0.00 0.01 0.01 0.06 0.12 0.06 0.00 -0.02 -0.02 6 7 0.00 -0.01 0.00 -0.05 -0.09 0.00 0.00 0.01 0.00 7 7 -0.01 0.00 0.00 -0.11 -0.07 0.01 0.01 0.01 0.00 8 7 0.02 0.06 0.03 0.02 -0.02 0.01 0.02 -0.03 -0.02 9 7 -0.01 -0.01 0.00 0.02 -0.01 0.02 -0.02 0.02 -0.02 10 6 0.00 0.00 0.00 -0.09 -0.06 0.02 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.08 -0.02 -0.06 0.01 0.00 0.01 12 6 0.02 0.00 -0.01 0.32 0.19 -0.03 -0.05 0.01 0.04 13 6 0.01 0.01 -0.01 0.06 0.07 0.00 0.00 -0.01 0.00 14 6 0.01 0.01 -0.01 -0.20 -0.03 0.06 -0.01 0.00 -0.01 15 6 0.00 0.01 0.01 -0.04 -0.10 -0.06 0.00 0.01 0.01 16 6 0.00 -0.06 -0.02 -0.02 0.03 0.07 0.04 0.01 0.00 17 6 -0.03 -0.09 -0.04 0.03 -0.01 0.00 -0.07 -0.13 -0.07 18 6 -0.02 -0.06 -0.02 0.03 0.00 0.02 0.01 0.15 0.03 19 6 0.02 0.04 0.00 0.01 -0.01 0.01 -0.03 -0.02 -0.03 20 6 0.06 0.12 0.02 0.01 -0.02 0.02 -0.08 -0.10 -0.04 21 6 -0.02 -0.05 -0.01 -0.03 0.02 0.01 0.06 0.02 -0.03 22 6 0.03 0.07 0.01 -0.03 0.00 0.01 0.00 -0.07 -0.04 23 6 -0.06 -0.13 -0.02 0.00 0.02 -0.01 0.06 0.10 0.03 24 6 0.03 0.07 0.01 0.00 0.00 -0.03 -0.03 -0.06 0.03 25 6 -0.03 -0.06 -0.01 0.01 0.01 -0.04 0.01 0.02 0.05 26 6 0.00 0.00 0.00 0.05 -0.03 -0.04 0.04 -0.03 -0.03 27 6 0.00 0.00 0.00 0.08 -0.04 -0.02 0.07 -0.03 -0.01 28 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 29 6 0.01 0.00 -0.01 0.03 0.00 -0.04 0.02 0.01 -0.03 30 6 0.02 -0.01 0.00 0.03 -0.01 -0.03 0.01 0.00 -0.03 31 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.00 32 1 -0.01 0.00 0.00 -0.10 0.00 0.02 0.01 0.00 0.00 33 1 -0.01 -0.01 0.00 -0.14 -0.15 -0.08 0.00 0.03 0.02 34 1 -0.04 -0.03 -0.02 -0.02 -0.03 -0.01 0.03 -0.02 -0.01 35 1 0.00 0.01 0.02 -0.23 -0.05 0.11 -0.01 0.02 0.02 36 1 0.18 0.80 0.29 0.04 0.00 0.01 0.16 0.73 0.26 37 1 -0.11 -0.23 -0.03 -0.03 0.06 -0.02 0.19 0.22 0.05 38 1 0.05 0.12 0.01 -0.01 0.01 0.01 -0.01 0.00 -0.04 39 1 0.07 0.15 0.03 0.00 0.00 -0.02 0.00 0.02 0.03 40 1 -0.09 -0.19 -0.03 -0.02 0.05 -0.04 0.19 0.26 0.10 41 1 0.00 0.01 -0.01 0.13 -0.01 -0.08 0.12 -0.02 -0.07 42 1 0.01 0.00 -0.01 0.07 -0.05 -0.05 0.05 -0.03 -0.04 43 1 0.02 -0.01 0.00 0.04 -0.03 -0.07 0.02 -0.01 -0.05 44 1 0.01 0.00 0.01 0.31 0.21 0.07 -0.04 0.02 0.03 45 1 0.03 -0.02 -0.02 0.36 0.14 -0.03 -0.04 0.02 0.04 46 1 0.00 0.01 0.03 0.07 0.08 0.02 0.01 0.04 0.04 47 1 0.00 0.02 0.04 0.05 -0.31 -0.28 0.01 -0.01 0.00 48 1 0.00 -0.04 0.00 0.11 0.00 -0.03 0.02 -0.01 0.00 55 56 57 A A A Frequencies -- 773.3274 779.9539 788.5928 Red. masses -- 4.8435 4.9340 3.5134 Frc consts -- 1.7066 1.7684 1.2873 IR Inten -- 50.2382 7.7457 8.5600 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.01 0.03 -0.02 0.04 -0.06 0.00 0.04 2 9 0.18 -0.06 -0.11 -0.02 0.01 0.01 0.03 -0.02 -0.02 3 9 0.10 -0.03 -0.09 -0.02 0.01 0.02 0.03 -0.01 -0.02 4 8 -0.03 0.02 0.02 -0.04 0.02 0.00 0.09 -0.03 0.03 5 7 0.00 0.08 0.06 0.01 0.03 0.02 0.00 -0.01 -0.01 6 7 -0.01 -0.04 -0.01 0.00 -0.02 0.00 0.00 0.01 0.00 7 7 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 7 -0.01 -0.01 -0.01 0.04 0.02 -0.05 0.16 -0.07 0.03 9 7 -0.01 0.01 -0.01 -0.11 0.06 -0.10 -0.02 0.01 -0.02 10 6 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.03 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 12 6 0.18 -0.03 -0.12 0.07 0.01 -0.04 -0.02 0.02 0.06 13 6 0.01 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.02 0.02 14 6 0.01 -0.01 0.02 0.03 -0.08 0.11 -0.16 0.12 -0.15 15 6 0.00 -0.02 -0.01 0.01 -0.01 0.03 -0.04 -0.02 -0.07 16 6 -0.01 0.00 0.00 0.00 -0.02 0.02 0.21 0.00 -0.03 17 6 -0.03 -0.07 -0.04 -0.06 0.10 -0.02 -0.08 0.04 0.02 18 6 0.01 0.08 0.01 -0.09 0.00 -0.13 -0.06 0.00 0.04 19 6 -0.02 -0.01 -0.01 -0.08 0.07 -0.07 -0.01 0.02 -0.02 20 6 -0.05 -0.06 -0.02 -0.09 0.11 -0.09 -0.01 0.04 -0.02 21 6 0.03 0.01 -0.01 0.19 -0.08 -0.11 0.04 -0.02 -0.04 22 6 0.00 -0.04 -0.02 0.17 -0.04 -0.08 0.03 0.01 -0.03 23 6 0.04 0.06 0.02 0.04 -0.09 0.05 0.00 -0.03 0.01 24 6 -0.02 -0.04 0.02 -0.05 0.03 0.18 0.00 0.02 0.04 25 6 0.00 0.01 0.03 -0.07 -0.01 0.22 0.00 -0.01 0.03 26 6 -0.13 0.10 0.09 0.05 0.03 0.00 -0.06 -0.04 0.01 27 6 -0.23 0.11 0.05 0.03 -0.02 -0.01 -0.05 0.02 0.02 28 6 0.03 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 29 6 -0.06 -0.02 0.11 0.00 -0.01 -0.02 0.00 0.01 0.03 30 6 -0.04 0.00 0.09 0.02 -0.01 0.00 -0.03 0.02 0.00 31 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 32 1 -0.04 0.01 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 33 1 -0.02 -0.09 -0.08 -0.02 -0.04 -0.02 0.00 0.02 0.01 34 1 -0.07 0.05 0.03 -0.04 0.00 -0.01 0.08 -0.18 -0.05 35 1 -0.01 -0.05 0.01 -0.02 -0.15 0.08 -0.14 0.24 0.07 36 1 0.10 0.43 0.15 -0.12 -0.37 -0.17 -0.11 -0.17 -0.05 37 1 0.11 0.13 0.04 0.19 -0.29 0.09 0.02 -0.10 -0.03 38 1 0.00 -0.01 -0.02 0.03 -0.03 -0.11 -0.03 0.00 -0.05 39 1 0.00 0.01 0.01 -0.11 0.02 0.06 -0.03 -0.02 0.02 40 1 0.11 0.15 0.06 0.10 -0.25 0.24 0.02 -0.12 0.03 41 1 -0.39 0.05 0.24 0.02 -0.07 -0.06 -0.03 0.10 0.09 42 1 -0.16 0.08 0.14 0.04 0.03 0.00 -0.05 -0.06 0.00 43 1 -0.06 0.02 0.17 0.05 0.04 0.00 -0.07 -0.06 -0.02 44 1 0.16 -0.05 -0.11 0.05 0.01 0.01 0.01 0.03 -0.03 45 1 0.13 -0.06 -0.14 0.10 -0.04 -0.05 -0.07 0.10 0.08 46 1 -0.02 -0.06 -0.05 -0.02 -0.11 -0.17 0.10 0.29 0.37 47 1 -0.02 0.02 0.00 -0.04 0.03 -0.08 0.12 -0.24 -0.01 48 1 -0.03 0.01 0.00 -0.03 0.24 0.10 0.16 -0.41 -0.19 58 59 60 A A A Frequencies -- 826.3868 848.6587 855.9703 Red. masses -- 1.4469 1.5830 1.7855 Frc consts -- 0.5822 0.6717 0.7708 IR Inten -- 44.7005 17.2978 13.3369 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.01 0.02 -0.04 -0.01 0.02 -0.05 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 -0.01 0.01 0.02 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 7 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 8 7 0.00 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 9 7 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.10 -0.10 12 6 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.00 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 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 16 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.02 17 6 0.00 0.00 0.00 0.05 -0.04 0.09 0.07 -0.05 0.10 18 6 0.00 0.00 0.00 0.01 -0.05 0.00 0.03 -0.02 0.02 19 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.02 0.05 0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.03 -0.10 -0.03 0.03 0.02 -0.02 22 6 0.00 0.00 0.00 -0.02 -0.08 -0.04 0.03 0.03 -0.04 23 6 0.00 0.00 0.00 0.03 0.03 0.01 0.01 0.00 0.01 24 6 0.00 0.00 0.00 -0.01 0.05 0.03 -0.06 -0.02 0.02 25 6 0.00 0.00 0.00 -0.01 0.03 0.03 -0.04 -0.02 0.03 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 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.06 0.05 33 1 0.01 -0.01 -0.01 -0.01 0.02 0.02 -0.31 0.53 0.56 34 1 -0.01 0.00 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 0.00 0.02 -0.01 36 1 0.01 0.00 0.00 0.13 -0.04 0.14 0.15 -0.09 0.15 37 1 0.00 0.00 0.00 0.31 0.56 0.08 -0.05 -0.18 -0.02 38 1 0.00 0.00 0.00 0.26 0.56 0.04 -0.11 -0.16 -0.08 39 1 0.00 0.00 0.00 -0.15 -0.19 -0.05 0.04 0.24 0.01 40 1 0.00 0.00 0.00 -0.11 -0.22 0.00 0.08 0.20 0.07 41 1 0.05 0.09 0.03 0.00 0.01 0.01 -0.01 0.02 0.01 42 1 -0.32 -0.56 -0.21 0.00 0.00 0.01 -0.01 0.00 0.01 43 1 -0.33 -0.58 -0.21 0.01 0.00 0.00 0.01 -0.01 0.00 44 1 0.00 -0.02 -0.02 -0.01 0.00 0.01 -0.04 0.01 0.04 45 1 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 -0.03 -0.01 46 1 0.00 -0.01 -0.01 0.00 0.01 0.02 0.01 0.02 0.01 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 -0.02 0.01 -0.02 -0.01 61 62 63 A A A Frequencies -- 856.9968 868.7872 883.8666 Red. masses -- 1.9807 1.7533 4.0260 Frc consts -- 0.8571 0.7797 1.8531 IR Inten -- 20.2517 28.1731 22.0101 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.03 0.06 0.00 0.01 -0.02 -0.01 0.01 -0.01 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.04 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 -0.04 4 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.12 -0.04 5 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.04 0.05 6 7 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 -0.02 7 7 -0.01 0.02 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 8 7 0.02 0.00 -0.02 -0.02 -0.01 0.00 0.02 0.00 -0.01 9 7 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.02 11 6 0.05 -0.09 -0.09 0.00 0.00 0.00 0.01 0.00 -0.05 12 6 0.01 0.01 -0.01 -0.01 0.00 0.00 0.16 -0.17 -0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 0.18 14 6 0.00 -0.02 0.02 0.00 0.01 -0.01 0.04 0.05 -0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.03 0.00 -0.04 16 6 0.02 0.00 -0.02 -0.02 0.01 0.01 0.03 0.01 -0.02 17 6 -0.08 0.07 -0.13 0.04 -0.05 0.04 0.00 -0.02 0.06 18 6 -0.04 0.03 -0.03 0.04 0.06 0.04 0.00 0.00 0.01 19 6 0.01 0.00 0.00 0.01 0.03 0.00 0.00 0.00 0.00 20 6 -0.01 0.00 0.00 -0.05 -0.12 -0.01 0.00 0.00 0.00 21 6 -0.04 -0.02 0.03 0.03 0.05 -0.01 0.00 0.00 0.00 22 6 -0.03 -0.03 0.05 0.02 0.03 -0.02 0.00 0.00 0.00 23 6 -0.01 0.00 -0.01 -0.03 -0.08 -0.01 0.00 0.00 0.00 24 6 0.07 0.02 -0.02 0.02 0.10 0.03 0.00 0.00 0.00 25 6 0.05 0.02 -0.04 0.03 0.09 0.03 0.00 0.00 0.00 26 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.06 0.13 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.09 0.10 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.07 -0.13 30 6 0.00 0.00 0.00 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 -0.03 0.06 0.06 0.00 0.00 0.00 -0.11 0.11 0.17 33 1 -0.29 0.48 0.50 0.01 -0.01 -0.01 -0.05 0.13 0.07 34 1 0.00 -0.01 0.00 0.00 0.01 0.01 0.12 -0.06 -0.10 35 1 -0.02 -0.04 0.03 0.01 0.01 -0.02 0.07 0.08 -0.08 36 1 -0.18 0.11 -0.19 0.10 0.03 0.09 0.03 -0.04 0.07 37 1 0.05 0.20 0.02 -0.09 -0.21 -0.03 -0.01 -0.01 0.00 38 1 0.12 0.17 0.09 -0.12 -0.21 -0.06 -0.01 -0.02 -0.01 39 1 -0.05 -0.29 -0.02 -0.32 -0.59 -0.10 0.00 0.01 0.00 40 1 -0.09 -0.24 -0.08 -0.25 -0.51 -0.05 0.00 0.00 0.00 41 1 -0.01 -0.02 -0.01 0.00 0.01 0.01 0.15 -0.04 0.03 42 1 -0.01 -0.02 0.00 0.00 0.00 0.00 0.07 0.03 -0.14 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 0.07 0.05 44 1 -0.01 0.00 0.01 -0.01 0.00 0.01 0.24 -0.26 -0.47 45 1 0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.19 0.17 0.03 46 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.09 0.02 47 1 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 0.14 0.18 48 1 0.00 0.06 0.03 0.00 -0.01 -0.01 -0.06 -0.20 -0.10 64 65 66 A A A Frequencies -- 893.7861 894.7992 923.2850 Red. masses -- 1.3621 1.4027 5.2041 Frc consts -- 0.6411 0.6617 2.6138 IR Inten -- 26.1153 7.6217 4.9769 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 4 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.01 5 7 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 7 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.01 0.01 7 7 0.00 0.00 0.00 -0.01 0.02 0.02 -0.01 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.17 0.03 -0.22 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.07 -0.11 -0.12 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.00 0.00 0.00 12 6 0.00 -0.02 0.00 -0.01 0.01 0.01 0.00 0.02 0.00 13 6 0.02 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.01 14 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.07 0.01 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.08 16 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.07 0.01 -0.07 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.15 -0.09 0.34 18 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.09 -0.12 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 -0.06 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.07 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.14 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.05 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 0.01 0.03 0.00 0.00 0.01 -0.01 0.01 0.02 -0.01 27 6 -0.07 -0.12 -0.05 -0.01 0.01 -0.01 -0.01 0.00 -0.02 28 6 0.03 0.05 0.02 0.00 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 -0.03 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 30 6 0.01 0.01 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 31 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 32 1 0.01 -0.01 -0.01 -0.38 0.62 0.65 0.00 0.01 -0.01 33 1 0.01 0.01 0.00 0.05 -0.09 -0.09 -0.01 0.00 0.00 34 1 -0.02 0.00 0.00 -0.01 0.00 0.01 0.01 -0.04 0.00 35 1 -0.02 -0.02 0.02 0.00 -0.01 0.00 -0.06 -0.18 -0.06 36 1 -0.01 0.01 -0.02 0.00 0.00 0.00 0.12 -0.18 0.51 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.01 0.11 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.13 0.15 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 -0.10 0.04 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.03 -0.06 41 1 0.44 0.78 0.28 0.00 0.01 0.00 0.02 0.06 0.01 42 1 0.11 0.20 0.08 0.00 0.00 0.01 0.02 0.05 0.03 43 1 -0.07 -0.14 -0.05 0.01 -0.01 -0.01 -0.02 -0.06 -0.04 44 1 0.00 -0.04 -0.05 -0.01 0.02 0.03 -0.01 0.03 0.05 45 1 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.05 0.01 0.00 46 1 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.06 -0.15 47 1 0.00 -0.02 -0.03 0.00 -0.01 -0.01 -0.05 0.07 -0.07 48 1 0.00 0.02 0.01 0.00 0.02 0.01 -0.04 0.33 0.17 67 68 69 A A A Frequencies -- 941.0484 948.0875 973.3525 Red. masses -- 1.3962 2.5178 6.4793 Frc consts -- 0.7285 1.3334 3.6167 IR Inten -- 2.6838 21.9606 18.0537 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.01 0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.02 -0.01 -0.01 -0.06 0.02 0.05 0.01 0.00 -0.01 4 8 0.02 -0.01 0.00 -0.06 0.05 0.00 0.00 -0.01 0.00 5 7 0.00 0.01 0.00 0.01 -0.02 0.03 0.04 -0.10 0.10 6 7 0.02 -0.01 0.02 -0.05 0.03 -0.06 -0.14 -0.15 0.07 7 7 -0.01 -0.01 0.00 0.02 0.01 0.00 0.20 0.35 -0.22 8 7 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.26 -0.02 -0.13 11 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.17 -0.05 0.14 12 6 -0.02 0.04 -0.03 0.08 -0.10 0.13 0.01 -0.01 -0.01 13 6 -0.03 -0.03 -0.01 0.03 -0.02 0.03 0.05 0.08 0.00 14 6 0.01 0.00 -0.01 0.01 0.01 0.01 0.00 0.04 0.06 15 6 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.01 -0.05 -0.04 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 -0.01 0.03 -0.01 -0.01 -0.11 -0.01 -0.02 0.01 27 6 0.02 0.02 0.05 0.01 0.09 -0.12 0.01 0.00 0.04 28 6 -0.01 0.00 0.01 0.03 -0.01 -0.04 -0.01 0.00 0.01 29 6 -0.05 -0.07 -0.07 0.00 -0.11 0.12 -0.01 0.01 -0.04 30 6 0.04 0.09 0.02 0.06 0.01 0.04 0.00 0.01 0.00 31 6 0.00 -0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 0.00 32 1 0.01 0.03 -0.01 -0.03 -0.10 0.04 -0.35 -0.26 0.04 33 1 -0.01 -0.01 0.00 0.01 0.03 0.00 -0.19 -0.40 0.28 34 1 0.03 -0.01 0.00 -0.03 0.02 -0.01 -0.04 0.04 0.02 35 1 0.01 0.01 -0.02 0.03 0.05 0.02 0.01 0.06 0.10 36 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 41 1 -0.10 -0.19 -0.02 -0.08 -0.12 -0.25 -0.05 -0.07 0.04 42 1 0.32 0.54 0.16 0.12 0.23 0.24 0.02 0.04 -0.03 43 1 -0.36 -0.54 -0.15 0.01 -0.29 -0.29 -0.06 -0.03 0.05 44 1 -0.06 0.05 0.13 0.26 -0.08 -0.39 0.02 0.04 0.07 45 1 0.12 -0.06 -0.04 -0.36 0.27 0.19 0.00 -0.14 -0.05 46 1 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.02 -0.01 47 1 0.00 0.03 0.03 0.01 -0.03 -0.02 0.01 -0.09 -0.06 48 1 0.00 -0.01 0.00 0.02 -0.02 -0.01 0.02 -0.06 -0.04 70 71 72 A A A Frequencies -- 977.5263 979.7723 990.5267 Red. masses -- 1.3333 3.5442 1.3264 Frc consts -- 0.7506 2.0046 0.7668 IR Inten -- 0.0300 4.7492 0.3823 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.04 -0.01 -0.02 0.00 0.00 0.00 5 7 0.00 0.00 0.00 -0.04 -0.03 -0.05 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.03 0.05 -0.02 0.00 0.00 0.00 7 7 0.00 0.00 0.00 -0.01 -0.05 0.04 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.03 0.01 -0.03 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.07 0.02 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 -0.05 -0.05 0.00 0.00 0.00 13 6 0.01 0.01 0.00 0.15 0.17 0.06 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.04 0.15 0.19 0.00 0.00 0.00 15 6 0.00 -0.01 -0.01 -0.04 -0.17 -0.14 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.07 -0.03 0.07 0.00 0.00 0.00 17 6 0.00 0.00 -0.01 -0.02 0.00 0.02 0.00 0.00 0.00 18 6 0.00 -0.01 -0.01 -0.02 0.03 -0.06 0.00 0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 20 6 0.00 0.02 0.00 -0.03 0.02 -0.03 -0.01 -0.02 0.00 21 6 -0.05 -0.10 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 22 6 0.05 0.11 0.02 -0.01 -0.02 0.05 0.00 0.00 0.00 23 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 6 0.00 -0.01 0.00 0.04 -0.01 -0.02 -0.05 -0.10 -0.01 25 6 0.00 0.01 0.00 0.00 -0.01 -0.01 0.05 0.11 0.01 26 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.01 -0.01 -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 0.00 0.00 0.00 0.07 0.06 0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.07 0.06 -0.02 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.09 0.05 0.00 0.01 0.00 0.00 35 1 0.01 0.02 0.02 0.13 0.33 0.36 0.00 0.01 0.00 36 1 0.01 0.02 0.01 0.06 -0.01 0.06 0.01 0.01 0.01 37 1 0.29 0.59 0.07 -0.04 -0.08 0.02 -0.01 -0.01 0.01 38 1 -0.31 -0.65 -0.09 0.05 0.06 0.07 0.02 0.02 0.00 39 1 0.00 0.00 0.00 0.03 -0.05 -0.01 0.29 0.59 0.10 40 1 0.00 -0.02 0.00 0.03 0.02 0.00 -0.30 -0.65 -0.09 41 1 0.00 -0.01 0.00 -0.09 -0.15 -0.03 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.04 0.06 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.05 -0.05 0.00 0.00 0.00 0.00 44 1 -0.01 -0.01 0.00 -0.19 -0.17 -0.01 -0.01 0.00 0.00 45 1 0.00 -0.01 0.00 -0.01 -0.19 -0.09 0.00 -0.01 0.00 46 1 0.00 0.00 0.01 0.05 0.01 0.04 0.00 0.00 0.00 47 1 0.01 -0.02 -0.01 0.07 -0.36 -0.19 0.00 0.00 0.00 48 1 0.01 -0.02 -0.01 0.12 -0.29 -0.18 0.00 -0.01 0.00 73 74 75 A A A Frequencies -- 1011.7383 1024.0880 1033.4789 Red. masses -- 2.8399 2.0886 2.9485 Frc consts -- 1.7127 1.2906 1.8555 IR Inten -- 15.4096 7.2049 7.8864 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.02 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 4 8 0.05 -0.04 0.01 0.05 -0.04 0.00 0.02 -0.01 0.01 5 7 0.00 -0.05 0.02 -0.02 0.01 -0.02 0.00 0.00 0.01 6 7 -0.07 0.10 -0.13 0.04 -0.05 0.07 -0.02 0.03 -0.04 7 7 0.02 -0.02 0.03 0.00 0.01 -0.01 0.00 0.00 0.01 8 7 0.01 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.04 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 10 6 0.04 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.00 -0.05 0.04 0.00 0.02 -0.02 0.00 -0.02 0.02 12 6 0.01 -0.06 0.06 -0.02 -0.04 -0.07 0.01 0.00 -0.01 13 6 0.09 0.20 -0.06 -0.02 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 -0.01 0.02 0.00 -0.02 18 6 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 20 6 0.02 -0.01 0.02 0.01 0.00 0.01 -0.02 0.01 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.04 -0.14 22 6 0.01 0.00 -0.03 0.01 0.00 -0.02 -0.10 0.02 0.18 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 24 6 -0.02 0.01 0.01 -0.01 0.01 0.01 0.14 -0.05 -0.14 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.10 0.03 0.17 26 6 -0.05 -0.04 -0.04 0.00 -0.03 0.01 0.00 0.01 0.00 27 6 0.02 -0.02 0.10 0.01 0.03 -0.06 0.00 0.00 0.00 28 6 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 0.00 0.00 29 6 -0.02 0.04 -0.10 0.01 -0.03 0.07 0.00 0.00 0.00 30 6 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 31 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 32 1 -0.01 -0.14 0.11 0.02 0.08 -0.06 -0.01 -0.04 0.04 33 1 0.01 -0.04 0.05 0.03 0.06 -0.03 -0.02 -0.04 0.03 34 1 -0.17 0.07 0.03 0.14 -0.07 0.00 0.03 -0.02 0.00 35 1 -0.30 -0.35 -0.16 -0.29 -0.29 -0.20 -0.05 -0.05 -0.02 36 1 -0.05 0.02 -0.03 -0.07 0.03 -0.03 0.09 -0.03 0.01 37 1 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.03 -0.43 38 1 0.00 0.00 -0.03 0.01 0.00 -0.02 -0.37 0.16 0.14 39 1 -0.02 0.02 0.02 -0.02 0.00 0.02 0.07 0.05 -0.42 40 1 0.00 -0.01 -0.01 0.02 0.01 0.00 -0.40 0.15 0.12 41 1 -0.15 -0.16 0.22 0.06 -0.02 -0.24 0.01 0.01 0.00 42 1 -0.04 0.11 -0.08 0.03 -0.02 0.08 -0.01 0.00 0.00 43 1 -0.13 -0.06 0.22 0.08 0.00 -0.17 0.01 0.00 0.00 44 1 0.13 -0.01 -0.19 -0.14 -0.17 -0.01 0.03 0.04 0.02 45 1 -0.28 -0.03 0.03 0.07 -0.09 -0.08 0.01 -0.01 -0.01 46 1 -0.04 -0.16 -0.21 -0.14 -0.35 -0.16 -0.04 -0.05 0.02 47 1 -0.09 0.12 -0.07 -0.12 0.39 0.27 -0.02 0.11 0.11 48 1 -0.10 0.28 0.14 -0.23 -0.11 -0.06 -0.05 -0.10 -0.05 76 77 78 A A A Frequencies -- 1038.4114 1062.2121 1078.3249 Red. masses -- 3.3634 2.5076 2.4426 Frc consts -- 2.1368 1.6670 1.6734 IR Inten -- 83.7335 44.2557 69.5662 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 3 9 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 4 8 -0.03 0.01 -0.01 0.06 -0.03 0.02 -0.02 0.01 0.00 5 7 0.01 0.02 -0.05 0.02 0.01 0.01 0.00 0.00 0.00 6 7 0.10 -0.15 0.21 0.01 -0.03 0.04 0.00 -0.01 0.01 7 7 -0.03 0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 7 -0.03 0.01 0.01 0.02 -0.01 0.02 0.16 0.00 -0.12 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 6 -0.06 -0.04 0.01 -0.02 -0.02 0.01 0.00 0.00 0.00 11 6 -0.01 0.15 -0.15 0.00 0.07 -0.07 0.00 0.01 -0.01 12 6 -0.03 -0.07 0.08 0.02 -0.04 0.07 -0.01 0.02 0.03 13 6 0.12 0.09 -0.02 -0.12 -0.02 -0.09 0.01 -0.08 -0.05 14 6 -0.01 -0.03 -0.03 0.01 0.02 0.05 0.01 0.07 0.01 15 6 -0.05 -0.02 0.07 0.05 0.03 -0.08 0.02 -0.04 0.00 16 6 0.05 0.01 -0.07 -0.06 -0.02 0.11 -0.13 -0.01 0.08 17 6 0.02 0.00 0.00 0.00 0.01 -0.01 -0.07 0.00 0.05 18 6 0.00 -0.01 0.02 -0.02 0.03 -0.06 0.05 -0.03 0.07 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.08 -0.05 0.07 21 6 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.03 -0.01 -0.03 22 6 -0.02 0.01 0.02 0.01 -0.01 0.02 -0.01 0.01 -0.04 23 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 24 6 0.02 -0.01 -0.03 0.02 -0.01 0.01 -0.04 0.02 -0.01 25 6 -0.02 0.01 0.04 0.02 0.00 -0.03 -0.02 0.00 0.04 26 6 -0.03 -0.03 -0.03 -0.02 0.07 -0.10 0.01 0.02 -0.02 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 0.00 0.00 0.00 32 1 0.03 0.23 -0.20 0.00 0.03 -0.04 0.00 0.01 -0.01 33 1 0.14 0.30 -0.21 0.06 0.14 -0.09 0.01 0.02 -0.02 34 1 -0.15 0.06 0.00 -0.05 0.03 0.03 -0.06 0.07 0.02 35 1 -0.03 -0.05 -0.01 -0.05 -0.03 0.12 0.17 0.18 -0.27 36 1 0.00 0.00 -0.01 0.17 -0.07 0.07 -0.66 0.26 -0.24 37 1 0.01 0.01 -0.12 0.00 -0.02 0.12 -0.01 0.06 -0.20 38 1 -0.10 0.04 0.01 0.07 -0.04 0.03 -0.07 0.04 -0.06 39 1 0.00 0.02 -0.10 0.04 -0.03 0.07 -0.08 0.05 -0.09 40 1 -0.12 0.04 0.03 0.10 -0.05 -0.02 -0.12 0.06 0.03 41 1 -0.10 -0.08 0.12 -0.08 -0.03 0.34 -0.05 0.01 0.14 42 1 -0.01 0.05 -0.03 -0.26 0.16 -0.06 -0.04 0.03 -0.02 43 1 -0.06 -0.03 0.10 -0.01 -0.05 0.18 -0.02 -0.01 0.07 44 1 -0.05 -0.22 -0.22 0.16 0.09 -0.08 0.02 0.05 0.01 45 1 -0.24 0.07 0.09 -0.22 0.08 0.08 -0.02 0.04 0.04 46 1 0.07 0.12 -0.06 -0.08 -0.10 0.11 -0.01 -0.12 -0.14 47 1 0.01 -0.20 -0.26 0.00 0.22 0.31 -0.02 0.02 -0.05 48 1 0.09 0.30 0.16 -0.09 -0.39 -0.20 -0.04 0.06 0.02 79 80 81 A A A Frequencies -- 1104.8536 1116.5912 1130.8710 Red. masses -- 2.8477 2.0380 1.8527 Frc consts -- 2.0481 1.4970 1.3960 IR Inten -- 45.4802 12.3163 4.1872 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 3 9 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 4 8 -0.05 0.03 -0.02 0.02 0.00 0.00 0.05 -0.03 0.01 5 7 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.02 -0.02 0.03 6 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 7 7 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.07 -0.03 0.02 0.01 -0.02 0.06 -0.05 0.04 -0.07 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 11 6 0.00 0.01 -0.01 0.00 0.03 -0.03 0.00 0.04 -0.04 12 6 -0.02 0.03 0.04 0.00 0.00 0.04 0.01 -0.03 0.01 13 6 0.17 0.01 -0.07 -0.04 -0.07 -0.08 -0.10 0.05 -0.05 14 6 -0.03 -0.16 -0.07 -0.03 0.18 0.00 0.04 -0.02 0.09 15 6 -0.01 0.13 -0.02 0.05 -0.10 0.03 0.00 0.01 -0.04 16 6 -0.10 0.00 0.16 -0.01 -0.05 0.02 0.05 0.02 -0.08 17 6 -0.02 0.01 -0.01 0.02 0.01 -0.04 -0.01 -0.02 0.05 18 6 0.00 0.01 -0.04 -0.02 0.01 -0.01 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.02 -0.03 -0.04 0.02 -0.02 0.05 -0.03 0.02 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 22 6 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 24 6 0.02 -0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.03 26 6 0.02 -0.05 0.04 0.03 -0.01 0.03 0.01 0.00 0.02 27 6 -0.07 0.05 -0.02 -0.05 0.03 -0.03 -0.02 0.02 -0.04 28 6 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 0.01 29 6 0.04 -0.03 0.01 0.03 -0.02 0.01 0.03 -0.02 0.00 30 6 -0.06 0.04 -0.02 -0.05 0.03 -0.01 -0.04 0.02 0.00 31 6 0.04 -0.03 0.02 0.04 -0.03 0.01 0.02 -0.02 0.02 32 1 0.00 0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.03 0.01 33 1 0.00 0.01 -0.01 0.04 0.07 -0.05 0.06 0.10 -0.06 34 1 -0.21 0.11 0.00 -0.03 0.03 0.01 -0.06 0.01 0.02 35 1 0.05 -0.08 -0.15 0.00 0.14 -0.21 -0.12 -0.12 0.42 36 1 0.06 -0.04 0.02 0.28 -0.09 0.09 -0.29 0.11 -0.09 37 1 0.00 -0.01 0.05 0.03 -0.03 0.10 -0.05 0.05 -0.14 38 1 0.03 -0.01 0.02 -0.02 0.01 0.01 0.07 -0.04 0.01 39 1 0.03 -0.02 0.02 0.05 -0.03 0.07 -0.08 0.06 -0.12 40 1 0.07 -0.03 -0.01 0.02 -0.01 -0.02 0.01 -0.02 0.04 41 1 -0.04 0.03 -0.11 0.01 0.06 -0.10 0.08 0.04 -0.20 42 1 0.50 -0.27 -0.02 0.42 -0.24 -0.02 0.44 -0.25 -0.02 43 1 -0.20 0.03 0.21 -0.18 0.02 0.22 -0.18 0.01 0.25 44 1 -0.03 -0.03 -0.03 0.10 0.13 0.01 0.14 0.14 0.01 45 1 -0.04 -0.02 0.02 -0.12 -0.04 0.01 -0.18 -0.11 -0.04 46 1 -0.05 0.15 0.28 0.00 -0.27 -0.35 -0.01 0.03 0.12 47 1 0.06 0.10 0.25 -0.09 0.04 -0.18 0.02 0.02 0.11 48 1 0.00 -0.32 -0.15 -0.09 0.28 0.13 0.02 -0.16 -0.09 82 83 84 A A A Frequencies -- 1145.9729 1152.9757 1171.2137 Red. masses -- 1.3978 1.6344 1.9753 Frc consts -- 1.0816 1.2801 1.5964 IR Inten -- 12.1102 65.8091 31.5429 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.01 0.01 0.00 5 7 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.05 -0.03 0.01 6 7 0.00 0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 7 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.08 0.08 8 7 0.00 -0.01 0.04 -0.02 0.01 0.00 -0.01 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.11 0.09 -0.15 11 6 0.00 0.00 0.00 0.00 -0.05 0.05 0.09 -0.04 0.09 12 6 0.00 0.01 0.00 0.01 0.01 -0.02 0.04 0.02 0.01 13 6 0.01 -0.01 0.00 0.02 -0.04 0.08 0.02 -0.02 -0.02 14 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 -0.02 0.00 0.01 15 6 0.00 -0.01 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 16 6 0.00 -0.01 0.01 0.03 0.01 -0.04 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 19 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.01 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 0.00 21 6 -0.07 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.03 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 0.00 0.01 27 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.00 0.00 0.01 28 6 0.00 0.00 0.00 0.05 -0.02 -0.03 -0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.04 -0.01 -0.04 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 32 1 0.00 0.01 0.00 0.02 0.05 -0.03 0.01 0.49 -0.47 33 1 -0.01 -0.01 0.01 -0.07 -0.13 0.08 0.53 0.37 -0.05 34 1 0.02 -0.01 0.00 0.17 -0.08 -0.02 -0.03 0.01 0.00 35 1 0.01 0.02 -0.08 -0.05 -0.02 0.05 -0.03 -0.01 0.05 36 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 37 1 -0.19 0.12 -0.34 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.40 -0.21 0.15 0.00 0.00 -0.01 0.00 0.00 0.00 39 1 -0.19 0.16 -0.43 -0.01 0.00 0.00 0.00 0.00 0.00 40 1 0.47 -0.25 0.14 -0.01 0.01 0.00 -0.01 0.00 0.00 41 1 -0.02 0.00 0.03 -0.25 -0.01 0.41 0.02 0.00 -0.03 42 1 -0.04 0.02 0.00 0.29 -0.15 -0.05 -0.02 0.01 0.00 43 1 0.02 0.00 -0.03 -0.29 -0.02 0.51 0.03 0.00 -0.05 44 1 -0.02 -0.02 0.00 -0.15 -0.20 -0.05 0.06 0.05 0.00 45 1 0.02 0.02 0.01 0.22 0.22 0.08 0.05 0.05 0.02 46 1 0.00 -0.02 -0.05 -0.02 -0.06 -0.01 -0.02 -0.04 -0.01 47 1 -0.01 0.00 -0.04 -0.01 0.06 0.05 -0.01 0.04 0.03 48 1 -0.01 0.05 0.03 -0.04 -0.02 -0.01 -0.02 -0.02 -0.01 85 86 87 A A A Frequencies -- 1180.1359 1205.6309 1208.3800 Red. masses -- 2.6549 1.3719 1.8890 Frc consts -- 2.1786 1.1749 1.6251 IR Inten -- 24.1393 17.2751 116.7393 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 0.01 0.00 5 7 -0.01 0.02 -0.04 0.01 0.00 0.01 0.05 -0.04 0.06 6 7 0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 0.01 -0.02 7 7 0.01 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 8 7 -0.06 0.02 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 9 7 0.00 0.00 0.00 0.03 -0.02 0.03 0.00 0.00 0.00 10 6 0.03 -0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 11 6 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 0.04 -0.04 12 6 -0.03 0.05 0.06 0.00 0.00 0.00 -0.02 0.01 -0.01 13 6 0.16 -0.14 -0.13 0.00 0.00 0.00 0.03 -0.01 0.02 14 6 -0.11 0.03 0.12 0.00 0.00 0.00 -0.02 -0.02 0.02 15 6 0.10 0.00 -0.05 0.00 0.00 0.00 0.01 0.01 -0.01 16 6 0.08 0.01 -0.08 0.00 0.00 0.00 0.02 0.01 -0.02 17 6 0.00 0.00 0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 20 6 0.02 -0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.00 0.00 0.01 22 6 0.00 0.00 -0.01 0.03 -0.02 -0.01 -0.01 0.00 0.00 23 6 0.00 0.00 -0.01 -0.09 0.06 -0.08 0.01 -0.01 0.01 24 6 -0.01 0.00 0.00 -0.02 0.00 0.04 0.00 0.00 0.00 25 6 0.00 0.00 0.01 -0.03 0.01 0.04 0.00 0.00 0.00 26 6 0.02 -0.02 0.05 0.01 0.00 0.00 0.08 -0.05 0.02 27 6 -0.03 0.00 0.04 0.00 0.00 0.00 -0.05 0.04 -0.02 28 6 -0.03 0.01 0.02 0.01 0.00 -0.01 0.07 -0.02 -0.06 29 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.04 30 6 0.01 0.01 -0.03 0.00 0.00 0.00 -0.02 0.03 -0.05 31 6 -0.01 0.00 0.02 0.01 0.00 0.00 0.13 -0.06 -0.05 32 1 0.02 -0.04 0.06 0.00 -0.01 0.01 -0.04 -0.07 0.04 33 1 -0.16 -0.15 0.05 0.02 0.02 -0.01 0.12 0.16 -0.08 34 1 -0.19 0.09 -0.01 0.02 -0.01 0.00 0.15 -0.06 -0.01 35 1 -0.25 -0.06 0.38 0.01 0.01 -0.02 0.01 0.04 0.04 36 1 0.01 -0.01 0.01 0.15 -0.06 0.07 -0.01 0.00 0.00 37 1 -0.01 0.01 -0.03 -0.09 0.09 -0.38 0.01 -0.01 0.05 38 1 0.01 0.00 -0.01 0.55 -0.27 0.06 -0.08 0.04 -0.01 39 1 -0.01 0.01 -0.01 0.12 -0.13 0.50 -0.02 0.02 -0.07 40 1 -0.04 0.02 0.00 -0.31 0.14 0.00 0.03 -0.01 0.00 41 1 0.02 0.02 -0.02 -0.03 0.00 0.05 -0.42 0.02 0.60 42 1 -0.14 0.08 0.01 -0.02 0.01 0.00 -0.25 0.12 0.05 43 1 0.16 0.02 -0.29 0.00 0.00 -0.01 0.02 0.03 -0.13 44 1 -0.11 -0.13 -0.07 0.01 0.03 0.02 0.09 0.20 0.11 45 1 0.07 0.16 0.11 -0.02 -0.04 -0.02 -0.13 -0.32 -0.13 46 1 -0.12 -0.32 -0.07 0.00 0.00 0.00 -0.02 -0.04 0.01 47 1 -0.05 0.29 0.22 0.00 0.00 0.00 0.00 0.04 0.04 48 1 -0.19 -0.16 -0.09 0.00 0.00 0.00 -0.03 -0.03 -0.02 88 89 90 A A A Frequencies -- 1226.9361 1231.4613 1237.2203 Red. masses -- 2.2693 2.5603 2.0362 Frc consts -- 2.0127 2.2876 1.8364 IR Inten -- 33.6391 17.8908 4.7689 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 2 9 0.04 -0.01 -0.02 -0.06 0.02 0.04 -0.01 0.00 0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.03 0.01 0.00 0.05 -0.02 0.00 0.01 -0.01 0.00 5 7 0.03 -0.03 0.04 -0.04 0.05 -0.06 0.00 0.01 -0.01 6 7 0.00 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.00 7 7 -0.02 0.00 -0.01 0.04 0.00 0.03 0.01 0.00 0.01 8 7 0.01 0.01 -0.04 0.01 0.01 -0.03 0.02 0.01 -0.04 9 7 0.03 -0.02 0.03 0.04 -0.02 0.03 -0.04 0.03 -0.04 10 6 -0.01 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 11 6 0.00 0.03 -0.03 -0.01 -0.04 0.03 0.00 -0.01 0.00 12 6 -0.02 0.01 -0.02 0.03 -0.02 0.04 0.00 -0.01 0.01 13 6 0.05 -0.03 0.05 -0.10 0.06 -0.08 -0.03 0.02 -0.02 14 6 -0.02 -0.02 0.02 0.05 0.01 0.01 0.02 -0.01 0.01 15 6 0.01 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 16 6 -0.01 0.01 -0.02 -0.02 -0.01 0.02 -0.02 0.00 0.00 17 6 -0.08 0.04 -0.05 -0.04 0.02 -0.02 -0.08 0.04 -0.04 18 6 -0.06 0.01 0.03 -0.02 0.00 0.01 -0.06 0.01 0.01 19 6 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.02 0.01 -0.02 20 6 0.08 -0.05 0.10 0.03 -0.02 0.04 0.09 -0.05 0.09 21 6 0.06 -0.03 0.02 0.06 -0.03 0.02 -0.05 0.03 -0.02 22 6 -0.03 0.02 -0.06 -0.03 0.02 -0.04 0.03 -0.01 -0.02 23 6 -0.09 0.05 -0.07 -0.11 0.06 -0.09 0.13 -0.08 0.12 24 6 -0.06 0.03 -0.04 -0.04 0.02 -0.03 -0.02 0.01 0.03 25 6 0.05 -0.03 0.05 0.03 -0.02 0.05 0.01 0.00 -0.05 26 6 -0.02 0.02 -0.03 0.01 -0.02 0.04 0.00 0.00 0.01 27 6 0.03 -0.02 0.01 -0.04 0.03 -0.01 -0.01 0.01 0.00 28 6 -0.02 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 0.04 0.14 -0.06 -0.06 0.04 -0.01 -0.02 32 1 -0.04 -0.11 0.08 0.08 0.20 -0.15 0.02 0.06 -0.05 33 1 0.13 0.15 -0.07 -0.23 -0.26 0.11 -0.07 -0.07 0.03 34 1 0.13 -0.05 0.00 -0.27 0.12 0.03 -0.10 0.04 0.01 35 1 0.06 0.06 -0.04 0.00 -0.05 0.01 0.05 0.02 -0.03 36 1 0.52 -0.23 0.25 0.20 -0.09 0.10 0.50 -0.21 0.25 37 1 0.10 -0.07 0.13 0.13 -0.09 0.23 -0.21 0.15 -0.47 38 1 -0.19 0.11 -0.09 -0.10 0.05 -0.05 -0.07 0.04 -0.03 39 1 -0.13 0.10 -0.23 -0.06 0.04 -0.09 -0.08 0.07 -0.20 40 1 0.27 -0.14 0.10 0.28 -0.15 0.10 -0.34 0.18 -0.10 41 1 0.07 -0.02 -0.06 -0.06 0.03 0.01 0.01 0.01 -0.03 42 1 0.12 -0.06 -0.04 -0.20 0.09 0.06 -0.06 0.03 0.02 43 1 0.00 -0.01 0.01 -0.04 0.00 0.05 -0.03 0.00 0.05 44 1 0.05 0.17 0.13 -0.07 -0.24 -0.20 -0.01 -0.04 -0.04 45 1 -0.07 -0.21 -0.10 0.09 0.30 0.14 0.01 0.06 0.03 46 1 -0.02 -0.03 0.01 0.03 0.07 0.03 0.00 0.02 0.02 47 1 0.00 0.03 0.04 0.01 -0.06 -0.03 0.01 -0.01 0.01 48 1 -0.02 -0.03 -0.02 0.05 0.00 0.00 0.01 -0.02 -0.01 91 92 93 A A A Frequencies -- 1242.8245 1266.2779 1298.7979 Red. masses -- 1.8180 1.5773 6.1142 Frc consts -- 1.6545 1.4902 6.0768 IR Inten -- 18.4220 41.1948 21.8945 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.01 0.00 -0.01 0.03 -0.01 -0.03 0.07 -0.02 -0.05 3 9 0.00 0.00 0.00 0.01 0.00 0.00 -0.15 0.05 0.09 4 8 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.02 5 7 0.13 0.04 0.03 -0.03 0.01 -0.02 -0.03 0.00 -0.02 6 7 -0.11 -0.04 -0.03 0.01 0.00 0.01 0.00 -0.01 0.01 7 7 0.06 -0.05 0.08 0.01 0.01 0.00 0.01 0.01 0.00 8 7 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.03 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 11 6 -0.01 0.06 -0.06 0.00 -0.02 0.01 0.00 -0.01 0.01 12 6 -0.07 -0.04 0.00 0.02 -0.01 0.01 0.01 0.00 0.01 13 6 0.02 -0.01 0.02 -0.05 0.03 -0.03 0.00 0.00 -0.07 14 6 -0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.02 -0.01 15 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 -0.01 0.00 0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.02 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 -0.01 0.06 -0.04 0.01 -0.09 -0.03 0.24 27 6 0.01 0.00 0.00 0.01 0.00 -0.02 0.07 -0.03 -0.02 28 6 0.00 0.00 0.00 -0.04 0.04 -0.04 0.37 -0.15 -0.17 29 6 0.00 0.00 -0.01 -0.02 0.02 -0.03 0.13 -0.03 -0.11 30 6 -0.01 0.00 0.01 -0.05 0.02 0.02 -0.16 0.11 -0.05 31 6 -0.03 0.01 0.02 -0.05 -0.02 0.14 -0.15 0.03 0.15 32 1 0.16 0.50 -0.38 0.02 0.02 -0.01 0.04 0.05 -0.03 33 1 -0.51 -0.41 0.11 -0.03 -0.04 0.03 -0.02 -0.02 0.02 34 1 0.09 -0.04 -0.01 0.00 0.00 0.00 -0.37 0.17 0.01 35 1 0.01 0.03 0.00 -0.08 -0.13 0.01 -0.05 -0.06 0.02 36 1 -0.03 0.01 -0.01 0.04 -0.01 0.02 0.02 0.00 0.00 37 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 38 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 39 1 0.01 -0.01 0.01 -0.01 0.01 -0.02 0.01 -0.01 0.02 40 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 41 1 0.00 -0.01 0.01 -0.26 -0.01 0.44 0.14 -0.04 -0.12 42 1 0.05 -0.02 -0.01 0.39 -0.20 -0.06 -0.38 0.26 -0.10 43 1 0.02 0.00 -0.03 0.29 0.05 -0.58 -0.29 0.12 0.11 44 1 0.00 0.08 0.05 0.01 -0.04 -0.04 0.05 0.05 0.01 45 1 -0.11 -0.19 -0.06 0.00 0.11 0.05 -0.04 0.03 0.01 46 1 0.00 -0.01 -0.01 0.02 0.06 0.01 0.01 0.02 0.00 47 1 0.00 0.01 0.00 0.01 -0.05 -0.03 0.00 0.00 0.01 48 1 -0.01 0.00 0.00 0.05 0.01 0.00 0.02 0.01 0.00 94 95 96 A A A Frequencies -- 1314.1260 1314.9757 1327.4492 Red. masses -- 3.5083 2.9655 1.4326 Frc consts -- 3.5697 3.0213 1.4873 IR Inten -- 18.3788 40.4832 14.2648 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.02 -0.01 -0.01 5 7 -0.02 -0.01 0.00 -0.12 -0.05 -0.01 -0.02 0.02 -0.02 6 7 -0.03 -0.01 0.00 -0.15 -0.08 -0.01 0.03 0.01 0.01 7 7 -0.01 0.02 -0.02 -0.06 0.10 -0.13 0.02 -0.01 0.02 8 7 0.02 0.04 -0.12 0.00 -0.01 0.02 0.00 0.00 0.01 9 7 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.04 0.00 0.03 0.22 -0.02 0.15 -0.02 0.00 -0.02 11 6 0.01 0.00 0.01 0.03 -0.02 0.03 -0.01 -0.01 0.00 12 6 0.01 -0.01 -0.01 0.05 0.01 0.00 0.00 -0.04 -0.02 13 6 -0.01 0.02 0.02 0.01 0.01 0.01 -0.02 0.06 0.02 14 6 -0.02 -0.04 0.03 -0.02 -0.02 -0.01 -0.08 -0.09 -0.04 15 6 0.01 0.00 -0.01 0.01 0.00 0.01 0.06 -0.01 0.02 16 6 -0.01 0.02 -0.03 0.01 0.00 0.00 0.01 0.01 0.00 17 6 0.11 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.00 18 6 -0.08 -0.07 0.25 0.01 0.01 -0.04 0.01 0.00 -0.01 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.22 0.09 0.11 0.04 -0.01 -0.02 0.02 -0.01 -0.03 21 6 0.00 0.01 -0.10 0.00 0.00 0.02 0.00 0.00 0.01 22 6 0.08 -0.04 0.02 -0.01 0.01 0.00 -0.01 0.01 0.00 23 6 -0.04 0.01 0.07 0.01 0.00 -0.01 0.01 0.00 -0.01 24 6 0.04 -0.01 -0.09 -0.01 0.00 0.01 0.00 0.00 0.01 25 6 0.03 -0.01 -0.05 -0.01 0.00 0.01 -0.01 0.00 0.00 26 6 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.03 28 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 0.00 30 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 31 6 0.01 -0.01 0.01 0.00 0.00 -0.01 0.01 -0.02 0.03 32 1 0.08 0.10 -0.05 0.45 0.58 -0.30 -0.04 -0.05 0.02 33 1 0.03 0.03 0.00 0.19 0.13 -0.02 -0.05 -0.04 0.01 34 1 -0.13 0.07 0.02 0.05 -0.02 0.00 -0.20 0.09 0.01 35 1 0.13 0.15 0.01 0.08 0.13 0.03 0.42 0.71 0.26 36 1 0.13 -0.02 -0.04 -0.03 0.00 0.00 -0.01 0.00 0.00 37 1 -0.09 0.10 -0.40 0.02 -0.02 0.07 0.02 -0.02 0.06 38 1 -0.03 0.02 0.01 0.01 0.00 0.00 0.03 -0.02 0.01 39 1 0.16 -0.12 0.28 -0.02 0.02 -0.04 -0.01 0.01 -0.03 40 1 0.53 -0.25 0.03 -0.09 0.04 0.00 -0.05 0.02 0.00 41 1 -0.03 0.00 0.05 0.00 0.00 0.00 -0.03 -0.01 0.05 42 1 0.07 -0.04 0.00 -0.01 0.00 0.00 0.09 -0.05 -0.01 43 1 0.04 -0.01 -0.04 0.00 0.00 0.02 0.03 0.00 -0.06 44 1 0.05 0.07 0.03 0.21 0.24 0.08 0.09 0.12 0.07 45 1 0.01 0.03 0.00 -0.03 -0.02 -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 0.03 0.00 -0.05 0.15 0.01 48 1 -0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.14 0.07 0.05 97 98 99 A A A Frequencies -- 1337.7353 1347.6530 1354.6681 Red. masses -- 2.1782 3.8649 3.6297 Frc consts -- 2.2966 4.1356 3.9245 IR Inten -- 4.1457 0.2272 2.2551 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.02 5 7 0.00 0.00 0.00 0.18 0.00 0.10 0.16 0.02 0.07 6 7 0.00 0.00 0.00 -0.08 0.00 -0.05 -0.05 0.01 -0.04 7 7 0.00 0.00 0.00 -0.15 -0.02 -0.07 -0.13 -0.02 -0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 7 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 -0.03 0.04 -0.01 -0.03 0.03 11 6 0.00 0.00 0.00 0.10 0.03 0.03 0.10 0.02 0.04 12 6 0.00 0.00 0.00 -0.08 0.00 -0.03 -0.06 -0.02 -0.02 13 6 0.00 0.00 0.00 0.00 -0.02 0.00 -0.05 0.03 -0.01 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 -0.05 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 -0.01 0.02 16 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.03 17 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 18 6 0.01 0.00 -0.02 -0.01 -0.01 0.03 0.00 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.03 0.01 0.04 0.02 0.00 -0.04 0.00 0.00 0.01 21 6 -0.02 0.02 -0.11 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.06 -0.03 -0.02 -0.02 0.01 0.00 0.00 0.00 0.00 23 6 -0.15 0.04 0.19 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.01 0.01 -0.07 0.01 -0.01 0.02 0.00 0.00 0.00 25 6 0.11 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.14 0.09 -0.02 0.13 -0.09 0.03 27 6 0.00 0.00 0.00 0.07 0.01 -0.13 -0.06 -0.01 0.13 28 6 0.00 0.00 0.00 0.05 -0.07 0.11 -0.05 0.08 -0.15 29 6 0.00 0.00 0.00 -0.12 0.07 -0.01 0.12 -0.07 0.01 30 6 0.00 0.00 0.00 0.05 0.01 -0.11 -0.06 -0.01 0.12 31 6 0.00 0.00 0.00 0.07 -0.09 0.14 -0.06 0.08 -0.13 32 1 0.00 0.00 0.00 0.02 0.04 -0.01 0.00 0.02 -0.01 33 1 0.00 0.00 0.00 0.25 0.16 -0.01 0.19 0.09 0.02 34 1 0.01 -0.01 0.00 -0.23 0.11 0.02 -0.26 0.12 0.00 35 1 0.00 0.01 0.03 -0.01 -0.06 -0.14 0.06 0.22 0.33 36 1 -0.06 0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 0.00 37 1 0.15 -0.12 0.39 0.03 -0.03 0.10 -0.01 0.00 -0.02 38 1 0.45 -0.22 0.04 0.10 -0.05 0.02 -0.02 0.01 0.00 39 1 -0.12 0.13 -0.50 -0.02 0.02 -0.08 0.00 0.00 0.01 40 1 -0.36 0.18 -0.08 -0.07 0.03 -0.01 0.01 -0.01 0.00 41 1 0.00 0.00 0.00 -0.04 0.00 0.07 0.03 -0.01 -0.01 42 1 0.00 0.00 0.00 0.14 -0.07 -0.03 -0.05 0.02 0.02 43 1 0.00 0.00 0.00 0.01 0.01 -0.04 0.04 0.00 -0.06 44 1 0.00 0.00 0.00 -0.38 -0.43 -0.12 -0.31 -0.39 -0.12 45 1 0.00 0.00 0.00 0.30 0.25 0.10 0.27 0.32 0.14 46 1 0.00 0.00 -0.01 0.00 0.02 0.03 0.02 -0.04 -0.07 47 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 0.07 -0.03 48 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.03 0.05 0.04 100 101 102 A A A Frequencies -- 1358.0374 1380.9226 1386.4804 Red. masses -- 2.8482 1.6696 1.3597 Frc consts -- 3.0949 1.8759 1.5400 IR Inten -- 4.5695 25.4193 9.6273 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 5 7 -0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.02 6 7 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 7 0.02 0.00 0.01 0.01 0.00 0.00 0.01 0.00 0.00 8 7 0.01 0.03 -0.09 0.01 0.02 -0.06 0.00 0.00 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 11 6 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.01 12 6 0.01 -0.01 0.00 0.02 0.04 0.02 -0.06 -0.12 -0.06 13 6 -0.01 0.00 0.01 0.00 -0.02 0.01 0.05 0.00 0.01 14 6 -0.01 -0.01 0.08 0.05 0.02 -0.15 0.02 0.03 -0.03 15 6 -0.01 0.01 -0.03 0.01 -0.02 0.05 -0.01 0.01 0.01 16 6 0.02 0.00 -0.02 -0.06 0.00 0.08 -0.01 -0.01 0.02 17 6 0.03 0.01 -0.05 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 -0.05 -0.06 0.22 -0.02 -0.02 0.07 0.00 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.05 0.01 -0.18 0.01 0.00 -0.03 0.00 0.00 0.00 21 6 0.00 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 22 6 -0.11 0.05 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 23 6 0.03 -0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 24 6 0.06 -0.04 0.11 0.02 -0.01 0.03 0.00 0.00 0.00 25 6 -0.07 0.03 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 26 6 0.03 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 -0.01 27 6 -0.01 -0.01 0.03 0.00 0.01 -0.01 -0.02 0.01 0.00 28 6 -0.02 0.03 -0.04 0.01 -0.02 0.03 0.00 -0.01 0.02 29 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.03 0.01 0.00 -0.02 0.00 0.01 -0.02 31 6 -0.01 0.02 -0.04 0.00 -0.01 0.02 0.01 -0.01 0.01 32 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.05 0.03 33 1 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.03 0.06 -0.03 34 1 -0.15 0.08 0.01 0.22 -0.09 0.00 -0.01 0.01 0.00 35 1 0.09 -0.06 -0.40 -0.27 -0.05 0.79 -0.18 -0.17 0.15 36 1 0.19 -0.06 0.02 0.09 -0.03 0.01 0.01 0.00 0.00 37 1 0.11 -0.10 0.37 0.02 -0.02 0.05 0.00 0.00 0.00 38 1 0.44 -0.23 0.10 0.11 -0.06 0.02 0.01 -0.01 0.00 39 1 -0.07 0.08 -0.30 -0.01 0.02 -0.08 0.00 0.00 -0.01 40 1 -0.19 0.10 -0.03 -0.01 0.01 -0.01 0.00 0.00 0.00 41 1 0.00 0.00 0.02 0.00 0.01 -0.03 -0.01 0.01 -0.02 42 1 0.02 -0.01 0.01 -0.05 0.03 0.00 -0.06 0.04 0.00 43 1 0.02 -0.01 -0.01 -0.03 0.00 0.04 -0.02 0.00 0.02 44 1 0.05 0.08 0.04 -0.05 -0.11 -0.11 0.25 0.48 0.35 45 1 -0.03 0.00 0.00 -0.05 -0.21 -0.07 0.23 0.58 0.20 46 1 -0.02 0.03 0.09 0.05 -0.02 -0.17 -0.01 -0.02 -0.07 47 1 0.03 -0.04 0.06 -0.06 0.04 -0.13 0.02 -0.05 -0.07 48 1 0.01 -0.04 -0.04 0.00 0.02 0.05 0.03 -0.05 -0.01 103 104 105 A A A Frequencies -- 1403.7858 1414.6212 1439.2350 Red. masses -- 3.5012 1.2200 2.2761 Frc consts -- 4.0650 1.4384 2.7778 IR Inten -- 26.2285 5.7955 13.7655 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 4 8 -0.02 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.04 5 7 -0.03 0.09 -0.11 0.00 -0.01 0.01 0.04 0.03 -0.01 6 7 0.13 0.12 -0.04 -0.01 -0.01 0.00 -0.02 -0.03 0.01 7 7 -0.15 -0.03 -0.05 0.01 0.00 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.14 -0.18 0.09 0.01 0.01 -0.01 0.02 0.03 -0.02 11 6 0.23 0.03 0.10 -0.01 0.00 0.00 -0.02 -0.03 0.01 12 6 -0.01 -0.06 0.02 0.01 0.01 0.00 -0.01 -0.02 0.02 13 6 0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.04 0.07 -0.08 14 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 -0.03 0.04 15 6 0.00 0.02 0.01 0.00 0.11 0.07 0.01 0.00 -0.01 16 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 26 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.10 -0.03 -0.08 27 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.05 0.02 28 6 0.00 -0.01 0.03 0.00 0.00 -0.01 0.02 -0.06 0.13 29 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.08 -0.02 -0.08 30 6 0.00 0.01 -0.01 0.00 0.00 0.01 -0.08 0.04 0.00 31 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.03 0.10 32 1 -0.01 0.25 -0.26 0.00 -0.01 0.01 -0.01 -0.07 0.06 33 1 -0.20 -0.40 0.28 0.01 0.02 -0.01 0.08 0.07 -0.02 34 1 0.22 -0.10 -0.01 0.01 0.00 0.00 0.62 -0.30 -0.02 35 1 0.00 -0.02 -0.05 0.04 0.03 -0.07 0.21 0.20 -0.15 36 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 38 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.05 -0.02 -0.01 39 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.06 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.01 41 1 0.00 0.01 -0.04 0.01 0.00 0.00 0.04 0.06 -0.24 42 1 -0.06 0.04 0.00 0.02 -0.01 0.00 -0.28 0.18 -0.07 43 1 -0.02 0.01 0.02 0.01 0.00 -0.01 -0.02 0.06 -0.12 44 1 0.21 0.30 0.17 -0.04 -0.07 -0.04 -0.02 -0.11 -0.16 45 1 -0.32 -0.12 -0.04 0.01 -0.02 -0.01 0.10 0.09 0.07 46 1 -0.05 -0.07 -0.05 -0.23 -0.37 -0.38 -0.02 -0.02 0.08 47 1 0.05 -0.07 -0.06 0.22 -0.38 -0.38 0.00 0.01 0.00 48 1 -0.01 -0.10 -0.03 0.00 -0.53 -0.12 -0.08 0.02 0.00 106 107 108 A A A Frequencies -- 1450.3926 1465.6622 1486.8524 Red. masses -- 3.0787 2.3407 2.2709 Frc consts -- 3.8159 2.9626 2.9578 IR Inten -- 22.9516 75.7322 107.1580 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 4 8 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 -0.04 5 7 0.00 0.00 0.00 0.07 0.11 -0.06 0.07 0.15 -0.10 6 7 0.00 0.00 0.00 -0.03 -0.04 0.03 -0.04 -0.06 0.04 7 7 0.00 0.00 0.00 -0.03 0.00 -0.02 -0.04 0.00 -0.02 8 7 0.00 -0.01 0.04 0.00 0.01 -0.01 0.01 -0.01 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.03 0.05 -0.03 11 6 0.00 0.00 0.00 -0.02 -0.07 0.06 -0.01 -0.09 0.08 12 6 0.00 0.00 0.00 -0.08 -0.05 0.05 -0.04 -0.03 0.03 13 6 0.01 0.00 0.00 0.02 0.04 -0.10 -0.01 -0.05 0.11 14 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.02 -0.02 17 6 0.04 -0.02 0.02 0.00 0.00 -0.01 -0.02 0.00 0.01 18 6 -0.03 0.03 -0.10 -0.01 0.00 0.02 0.02 0.00 -0.01 19 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.14 -0.08 0.12 -0.01 0.01 -0.01 0.00 0.00 0.00 22 6 -0.10 0.07 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 23 6 -0.08 0.03 0.08 0.01 0.00 -0.01 0.00 0.00 0.01 24 6 0.13 -0.08 0.10 -0.01 0.01 -0.01 0.01 0.00 0.00 25 6 -0.10 0.07 -0.12 0.01 -0.01 0.01 -0.01 0.01 0.00 26 6 -0.03 0.01 0.03 -0.09 0.01 0.11 0.05 0.00 -0.07 27 6 0.02 -0.01 0.00 0.06 -0.04 0.00 -0.03 0.02 -0.01 28 6 0.00 0.01 -0.04 0.01 0.04 -0.11 -0.01 -0.02 0.06 29 6 -0.02 0.00 0.02 -0.06 0.01 0.05 0.03 -0.01 -0.03 30 6 0.02 -0.01 0.00 0.05 -0.02 -0.01 -0.03 0.01 0.01 31 6 0.00 0.01 -0.02 0.00 0.02 -0.06 0.00 -0.01 0.03 32 1 0.00 0.00 0.00 -0.03 -0.12 0.10 -0.03 -0.15 0.12 33 1 0.00 0.00 0.00 0.15 0.08 0.01 0.16 0.07 0.03 34 1 -0.03 0.01 0.00 0.52 -0.24 -0.01 -0.56 0.27 0.02 35 1 -0.01 -0.01 -0.01 0.05 0.04 -0.02 -0.08 -0.08 0.04 36 1 -0.10 0.05 -0.06 0.01 0.00 0.00 0.00 0.00 0.02 37 1 -0.04 0.09 -0.50 0.01 -0.01 0.04 0.00 0.00 -0.01 38 1 0.33 -0.15 -0.10 -0.02 0.01 0.01 0.02 -0.01 0.00 39 1 -0.03 0.09 -0.47 0.00 0.00 0.03 0.01 0.00 0.00 40 1 0.35 -0.15 -0.07 -0.03 0.02 0.00 0.03 -0.02 0.00 41 1 0.00 -0.02 0.05 0.02 -0.05 0.09 -0.03 0.03 -0.02 42 1 0.07 -0.05 0.02 0.20 -0.13 0.05 -0.10 0.07 -0.03 43 1 0.01 -0.01 0.03 0.01 -0.03 0.07 0.00 0.02 -0.04 44 1 0.01 0.02 0.01 0.29 0.23 -0.39 0.22 0.22 -0.14 45 1 0.01 0.01 0.00 0.29 -0.19 0.05 -0.12 -0.47 -0.12 46 1 0.00 0.00 0.00 0.00 0.00 0.05 0.00 -0.02 -0.11 47 1 0.00 0.00 0.01 0.00 0.01 0.00 0.03 -0.03 0.07 48 1 0.01 0.00 0.00 -0.04 0.03 0.00 0.15 -0.02 0.00 109 110 111 A A A Frequencies -- 1495.2054 1501.1209 1505.7692 Red. masses -- 1.3219 1.0756 1.0901 Frc consts -- 1.7412 1.4279 1.4563 IR Inten -- 4.2205 2.7882 22.1058 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.05 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.00 6 7 -0.04 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 -0.01 0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.03 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.04 0.04 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 -0.01 0.02 -0.03 -0.01 0.01 15 6 0.00 0.00 0.00 0.02 -0.02 0.04 -0.05 -0.01 0.02 16 6 0.01 -0.01 0.01 0.03 -0.01 0.02 0.02 -0.01 0.02 17 6 0.01 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 -0.03 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 22 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 26 6 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 27 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.02 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 31 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 -0.10 0.09 0.00 0.00 0.00 0.00 0.01 -0.01 33 1 0.08 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.13 -0.07 -0.01 -0.06 0.02 0.00 0.06 -0.02 0.00 35 1 0.01 0.01 -0.01 0.02 -0.04 -0.10 0.05 0.07 -0.06 36 1 0.00 0.00 -0.01 -0.02 0.01 -0.02 -0.02 0.01 -0.02 37 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 38 1 -0.01 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.02 -0.01 39 1 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.02 40 1 -0.01 0.01 0.00 -0.03 0.01 -0.01 -0.03 0.02 -0.01 41 1 -0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.02 -0.01 0.06 0.01 0.00 -0.02 0.00 0.00 0.00 44 1 -0.27 -0.17 0.56 0.03 0.03 -0.04 -0.01 -0.01 0.00 45 1 -0.68 0.20 -0.04 0.03 -0.05 -0.01 0.01 0.02 0.01 46 1 0.02 0.03 0.01 0.30 0.38 -0.04 0.20 0.16 -0.57 47 1 -0.03 0.03 -0.04 -0.35 0.36 -0.49 -0.11 0.21 0.33 48 1 -0.04 -0.02 0.00 -0.32 -0.36 -0.08 0.62 -0.17 -0.04 112 113 114 A A A Frequencies -- 1513.8955 1526.7033 1547.2211 Red. masses -- 3.1644 3.2767 6.2986 Frc consts -- 4.2729 4.4998 8.8838 IR Inten -- 2.6677 266.8650 49.5007 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 9 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 0.00 0.00 3 9 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 4 8 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 5 7 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.05 -0.03 0.06 0.00 0.00 0.00 -0.25 0.14 -0.20 9 7 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 13 6 0.00 0.01 -0.03 0.03 -0.03 0.02 0.01 0.00 0.02 14 6 0.00 -0.02 0.04 0.00 0.01 -0.01 -0.02 0.04 -0.07 15 6 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.02 16 6 -0.09 0.07 -0.13 0.00 0.00 0.00 0.29 -0.20 0.33 17 6 -0.19 0.05 0.01 0.00 0.00 0.00 -0.13 0.03 0.01 18 6 0.24 -0.07 0.02 0.00 0.00 0.00 0.13 -0.02 -0.04 19 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.06 -0.04 0.02 21 6 0.01 0.01 -0.08 0.00 0.00 0.00 0.01 0.00 -0.01 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 -0.03 0.02 -0.03 23 6 0.04 -0.03 0.09 0.00 0.00 0.00 0.00 -0.02 0.14 24 6 0.04 -0.01 -0.09 0.00 0.00 0.00 0.02 0.01 -0.14 25 6 -0.13 0.06 -0.01 0.00 0.00 0.00 -0.11 0.05 0.03 26 6 0.00 0.00 0.01 -0.11 0.10 -0.11 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.05 -0.02 0.15 0.00 0.00 0.00 28 6 0.00 0.00 -0.01 0.15 -0.05 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.06 0.06 -0.08 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.10 -0.01 0.19 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.19 -0.09 -0.06 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 33 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 34 1 0.13 -0.06 0.00 0.08 -0.04 0.00 -0.09 0.06 0.00 35 1 0.01 0.00 0.08 -0.06 -0.05 0.05 0.07 0.05 -0.35 36 1 0.16 -0.12 0.22 0.00 0.00 0.00 -0.02 -0.03 0.08 37 1 0.11 -0.09 0.22 0.00 0.00 0.00 0.04 -0.04 0.08 38 1 0.30 -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 0.29 -0.16 0.10 41 1 0.00 0.00 0.00 0.27 -0.01 -0.39 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.34 -0.15 -0.12 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.31 0.01 -0.52 0.00 0.00 0.00 44 1 -0.04 -0.04 0.05 -0.03 0.02 0.13 0.03 0.03 -0.05 45 1 -0.03 0.08 0.02 -0.12 0.02 -0.02 0.03 -0.08 -0.02 46 1 0.15 0.15 -0.22 -0.02 -0.02 0.02 -0.07 -0.06 0.15 47 1 -0.13 0.17 -0.07 0.02 -0.02 0.03 0.06 -0.08 0.08 48 1 0.09 -0.21 -0.05 0.01 0.04 0.01 -0.03 0.19 0.04 115 116 117 A A A Frequencies -- 1559.3850 1565.8232 1606.2265 Red. masses -- 3.8755 3.7574 6.9031 Frc consts -- 5.5524 5.4278 10.4932 IR Inten -- 78.4614 11.5478 0.2871 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 -0.12 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 -0.05 -0.10 0.07 0.00 0.00 0.00 0.00 0.00 0.00 7 7 -0.15 -0.11 0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.03 0.02 -0.02 -0.07 0.03 -0.03 9 7 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 10 6 0.12 0.21 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.25 0.18 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 0.00 0.01 0.02 -0.01 0.00 0.06 -0.04 0.05 17 6 0.00 0.00 0.00 -0.17 0.04 0.00 -0.08 0.02 0.02 18 6 0.00 0.00 0.00 0.25 -0.09 0.07 0.15 -0.03 -0.05 19 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.02 20 6 0.00 0.00 0.00 -0.13 0.08 -0.15 -0.26 0.07 0.28 21 6 0.00 0.00 0.00 0.00 -0.02 0.15 0.08 -0.01 -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 -0.06 -0.26 24 6 0.00 0.00 0.00 0.04 -0.03 0.10 -0.05 -0.01 0.23 25 6 0.00 0.00 0.00 0.06 -0.02 -0.02 0.21 -0.08 -0.11 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 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 -0.09 -0.45 0.38 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.36 -0.42 0.20 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.01 0.01 -0.03 0.02 0.01 -0.08 36 1 0.00 0.00 0.00 0.13 -0.09 0.19 -0.02 -0.03 0.07 37 1 0.00 0.00 0.00 -0.21 0.15 -0.44 0.22 -0.13 0.17 38 1 0.00 0.00 0.00 -0.37 0.20 -0.12 0.25 -0.15 0.18 39 1 0.00 0.00 0.01 -0.10 0.10 -0.34 -0.22 0.14 -0.23 40 1 0.01 0.00 0.00 -0.26 0.14 -0.09 -0.23 0.14 -0.20 41 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.13 0.11 -0.08 0.00 0.00 0.00 0.00 0.00 -0.01 45 1 0.14 -0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 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 -- 1645.1104 1660.2371 1671.6762 Red. masses -- 7.2250 5.7153 7.8966 Frc consts -- 11.5207 9.2818 13.0015 IR Inten -- 16.2081 99.9912 3.7240 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 3 9 0.03 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 4 8 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.04 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.02 -0.01 0.02 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.13 -0.08 0.13 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.15 0.11 -0.24 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.23 -0.13 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.12 0.07 -0.12 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.14 -0.10 0.23 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.23 0.13 -0.12 0.00 0.00 0.00 26 6 -0.29 0.16 0.01 0.00 0.00 0.00 -0.02 -0.07 0.23 27 6 0.18 -0.06 -0.11 0.00 0.00 0.00 0.12 0.06 -0.35 28 6 -0.27 0.17 -0.03 0.00 0.00 0.00 0.03 -0.14 0.33 29 6 0.38 -0.21 -0.01 0.00 0.00 0.00 0.00 0.06 -0.16 30 6 -0.20 0.09 0.07 0.00 0.00 0.00 -0.11 -0.06 0.34 31 6 0.19 -0.14 0.08 0.00 0.00 0.00 -0.03 0.14 -0.35 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.08 -0.04 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 35 1 -0.03 -0.03 0.02 0.00 0.00 -0.01 -0.01 -0.02 0.02 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.04 -0.07 0.39 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.33 0.16 0.04 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.07 -0.37 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.33 -0.15 -0.04 0.00 0.00 0.00 41 1 -0.03 -0.08 0.27 0.00 0.00 0.00 -0.27 0.05 0.30 42 1 -0.47 0.25 0.05 0.00 0.00 0.00 0.05 0.04 -0.19 43 1 -0.07 0.11 -0.18 0.00 0.00 0.00 0.27 -0.05 -0.30 44 1 0.00 0.03 0.04 0.00 0.00 0.00 0.00 0.01 0.04 45 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.05 0.01 46 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 121 122 123 A A A Frequencies -- 2339.5269 3064.5563 3106.5674 Red. masses -- 12.6832 1.0346 1.0830 Frc consts -- 40.9012 5.7246 6.1578 IR Inten -- 164.9626 25.3287 0.9097 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 -0.39 0.24 -0.36 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.05 -0.02 15 6 0.00 0.00 0.00 -0.01 -0.04 -0.03 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.54 -0.33 0.49 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.74 -0.55 0.21 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 0.12 -0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.16 46 1 0.00 0.00 0.00 -0.44 0.29 -0.09 -0.10 0.07 -0.02 47 1 0.00 0.00 0.00 0.52 0.34 -0.12 -0.06 -0.04 0.02 48 1 0.00 0.00 0.00 0.00 -0.17 0.53 0.00 0.02 -0.05 124 125 126 A A A Frequencies -- 3112.0766 3139.4439 3153.6684 Red. masses -- 1.0605 1.1029 1.1034 Frc consts -- 6.0514 6.4048 6.4658 IR Inten -- 16.1619 31.1058 19.1952 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.05 0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.06 0.04 -0.06 -0.07 0.04 -0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.20 -0.14 0.06 -0.05 0.04 -0.01 0.12 -0.09 0.03 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.51 -0.40 0.18 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.08 0.22 -0.65 0.00 0.00 0.01 0.00 0.01 -0.02 46 1 -0.03 0.02 -0.01 -0.19 0.15 -0.05 0.65 -0.45 0.12 47 1 -0.02 -0.01 0.01 -0.61 -0.40 0.13 0.14 0.11 -0.04 48 1 0.00 0.00 -0.01 0.02 -0.18 0.59 -0.01 -0.16 0.52 127 128 129 A A A Frequencies -- 3170.8439 3206.6954 3215.0090 Red. masses -- 1.1076 1.0885 1.0899 Frc consts -- 6.5609 6.5949 6.6372 IR Inten -- 4.4068 7.2937 3.2566 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.04 -0.05 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.03 0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.02 -0.01 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.73 -0.32 -0.33 -0.04 0.02 0.02 38 1 0.00 0.00 0.00 -0.09 -0.02 0.48 0.01 0.00 -0.04 39 1 0.00 0.00 0.00 0.05 -0.02 -0.02 0.78 -0.32 -0.34 40 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.08 -0.02 0.40 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.54 0.42 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.09 0.21 -0.66 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3221.4104 3223.1076 3232.6195 Red. masses -- 1.0893 1.0954 1.0942 Frc consts -- 6.6604 6.7048 6.7368 IR Inten -- 2.5887 7.6497 2.1099 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.04 -0.02 -0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 0.00 0.01 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.08 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.05 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.41 0.18 0.18 0.04 -0.02 -0.02 38 1 0.00 0.00 0.00 -0.16 -0.05 0.85 0.01 0.00 -0.07 39 1 0.00 0.00 0.00 -0.02 0.01 0.01 -0.35 0.14 0.15 40 1 0.00 0.00 0.00 -0.01 0.00 0.08 -0.17 -0.05 0.89 41 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.06 -0.17 0.57 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.58 0.45 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3233.5384 3254.1586 3264.9900 Red. masses -- 1.0964 1.0911 1.0962 Frc consts -- 6.7542 6.8077 6.8853 IR Inten -- 0.9534 7.3219 7.8801 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.01 -0.04 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.06 0.05 -0.04 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.04 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.06 0.45 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.10 -0.06 0.12 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.72 -0.56 0.40 0.00 0.00 0.00 42 1 -0.08 -0.23 0.76 0.00 -0.01 0.02 0.00 0.00 0.00 43 1 0.43 -0.33 0.23 -0.01 0.01 -0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3276.6651 3282.4737 3589.6657 Red. masses -- 1.0995 1.0949 1.0670 Frc consts -- 6.9551 6.9505 8.1010 IR Inten -- 0.1447 6.5899 633.9528 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.03 -0.06 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.05 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.05 0.02 -0.07 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.15 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.60 -0.37 0.69 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 -0.12 -0.45 0.88 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.50 -0.19 0.84 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.04 0.02 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7943.33470******************** X 0.08029 0.96477 -0.25053 Y -0.51271 0.25552 0.81966 Z 0.85480 0.06264 0.51517 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01090 0.00342 0.00311 Rotational constants (GHZ): 0.22720 0.07128 0.06479 Zero-point vibrational energy 939379.2 (Joules/Mol) 224.51701 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.96 33.00 34.89 46.82 51.39 (Kelvin) 66.11 86.32 97.91 111.28 130.58 153.85 203.44 219.07 229.76 249.70 270.19 291.54 318.87 323.58 363.11 393.18 410.64 415.84 424.69 453.00 491.19 543.44 559.63 571.14 581.69 589.53 628.92 667.78 679.62 691.00 770.53 779.30 816.05 817.78 819.18 837.65 850.02 899.42 914.66 929.99 949.10 959.57 998.13 1008.05 1022.80 1037.18 1060.09 1094.78 1111.87 1112.64 1122.18 1134.61 1188.98 1221.03 1231.55 1233.03 1249.99 1271.69 1285.96 1287.41 1328.40 1353.96 1364.08 1400.44 1406.44 1409.67 1425.15 1455.66 1473.43 1486.94 1494.04 1528.28 1551.47 1589.64 1606.52 1627.07 1648.80 1658.87 1685.11 1697.95 1734.63 1738.59 1765.29 1771.80 1780.08 1788.14 1821.89 1868.68 1890.73 1891.95 1909.90 1924.70 1938.97 1949.06 1953.91 1986.84 1994.83 2019.73 2035.32 2070.74 2086.79 2108.76 2139.25 2151.26 2159.78 2166.46 2178.16 2196.58 2226.10 2243.60 2252.87 2311.00 2366.94 2388.71 2405.17 3366.05 4409.21 4469.65 4477.58 4516.95 4537.42 4562.13 4613.71 4625.68 4634.89 4637.33 4651.01 4652.33 4682.00 4697.59 4714.38 4722.74 5164.72 Zero-point correction= 0.357791 (Hartree/Particle) Thermal correction to Energy= 0.384394 Thermal correction to Enthalpy= 0.385339 Thermal correction to Gibbs Free Energy= 0.297322 Sum of electronic and zero-point Energies= -1795.081758 Sum of electronic and thermal Energies= -1795.055154 Sum of electronic and thermal Enthalpies= -1795.054210 Sum of electronic and thermal Free Energies= -1795.142227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.211 101.926 185.247 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.969 Vibrational 239.434 95.964 104.163 Vibration 1 0.593 1.986 7.361 Vibration 2 0.593 1.985 6.362 Vibration 3 0.593 1.985 6.252 Vibration 4 0.594 1.983 5.668 Vibration 5 0.594 1.982 5.484 Vibration 6 0.595 1.979 4.984 Vibration 7 0.597 1.973 4.457 Vibration 8 0.598 1.969 4.209 Vibration 9 0.599 1.964 3.957 Vibration 10 0.602 1.956 3.644 Vibration 11 0.606 1.944 3.324 Vibration 12 0.615 1.912 2.785 Vibration 13 0.619 1.900 2.644 Vibration 14 0.622 1.892 2.553 Vibration 15 0.627 1.875 2.397 Vibration 16 0.632 1.857 2.249 Vibration 17 0.639 1.836 2.109 Vibration 18 0.648 1.808 1.946 Vibration 19 0.650 1.803 1.919 Vibration 20 0.664 1.759 1.714 Vibration 21 0.676 1.723 1.575 Vibration 22 0.683 1.701 1.501 Vibration 23 0.686 1.694 1.480 Vibration 24 0.689 1.683 1.444 Vibration 25 0.702 1.645 1.337 Vibration 26 0.721 1.593 1.206 Vibration 27 0.748 1.518 1.048 Vibration 28 0.757 1.494 1.004 Vibration 29 0.763 1.477 0.974 Vibration 30 0.769 1.461 0.947 Vibration 31 0.774 1.449 0.928 Vibration 32 0.797 1.389 0.836 Vibration 33 0.822 1.330 0.754 Vibration 34 0.829 1.311 0.731 Vibration 35 0.837 1.294 0.709 Vibration 36 0.891 1.171 0.575 Vibration 37 0.897 1.158 0.562 Vibration 38 0.923 1.102 0.510 Vibration 39 0.924 1.100 0.507 Vibration 40 0.925 1.098 0.505 Vibration 41 0.939 1.070 0.481 Vibration 42 0.948 1.051 0.466 Q Log10(Q) Ln(Q) Total Bot 0.174508-136 -136.758184 -314.897356 Total V=0 0.651223D+28 27.813729 64.043479 Vib (Bot) 0.181317-152 -152.741561 -351.700440 Vib (Bot) 1 0.149336D+02 1.174165 2.703616 Vib (Bot) 2 0.902944D+01 0.955661 2.200490 Vib (Bot) 3 0.853989D+01 0.931452 2.144749 Vib (Bot) 4 0.636145D+01 0.803556 1.850257 Vib (Bot) 5 0.579500D+01 0.763053 1.756995 Vib (Bot) 6 0.450048D+01 0.653259 1.504184 Vib (Bot) 7 0.344193D+01 0.536802 1.236031 Vib (Bot) 8 0.303163D+01 0.481677 1.109101 Vib (Bot) 9 0.266371D+01 0.425486 0.979718 Vib (Bot) 10 0.226506D+01 0.355079 0.817600 Vib (Bot) 11 0.191665D+01 0.282543 0.650578 Vib (Bot) 12 0.143751D+01 0.157609 0.362909 Vib (Bot) 13 0.133087D+01 0.124135 0.285832 Vib (Bot) 14 0.126611D+01 0.102471 0.235948 Vib (Bot) 15 0.115983D+01 0.064396 0.148277 Vib (Bot) 16 0.106659D+01 0.027997 0.064466 Vib (Bot) 17 0.983027D+00 -0.007435 -0.017119 Vib (Bot) 18 0.891905D+00 -0.049681 -0.114395 Vib (Bot) 19 0.877706D+00 -0.056651 -0.130444 Vib (Bot) 20 0.772466D+00 -0.112120 -0.258167 Vib (Bot) 21 0.706018D+00 -0.151184 -0.348114 Vib (Bot) 22 0.671703D+00 -0.172823 -0.397939 Vib (Bot) 23 0.662014D+00 -0.179133 -0.412469 Vib (Bot) 24 0.646020D+00 -0.189754 -0.436926 Vib (Bot) 25 0.598881D+00 -0.222660 -0.512692 Vib (Bot) 26 0.543427D+00 -0.264859 -0.609860 Vib (Bot) 27 0.479452D+00 -0.319255 -0.735112 Vib (Bot) 28 0.461903D+00 -0.335450 -0.772401 Vib (Bot) 29 0.450000D+00 -0.346788 -0.798508 Vib (Bot) 30 0.439467D+00 -0.357074 -0.822193 Vib (Bot) 31 0.431868D+00 -0.364649 -0.839635 Vib (Bot) 32 0.396379D+00 -0.401889 -0.925384 Vib (Bot) 33 0.365213D+00 -0.437454 -1.007275 Vib (Bot) 34 0.356378D+00 -0.448089 -1.031762 Vib (Bot) 35 0.348152D+00 -0.458231 -1.055117 Vib (Bot) 36 0.297083D+00 -0.527123 -1.213745 Vib (Bot) 37 0.292053D+00 -0.534539 -1.230821 Vib (Bot) 38 0.272103D+00 -0.565267 -1.301575 Vib (Bot) 39 0.271208D+00 -0.566697 -1.304867 Vib (Bot) 40 0.270483D+00 -0.567860 -1.307546 Vib (Bot) 41 0.261161D+00 -0.583091 -1.342618 Vib (Bot) 42 0.255132D+00 -0.593234 -1.365973 Vib (V=0) 0.676633D+12 11.830353 27.240394 Vib (V=0) 1 0.154420D+02 1.188704 2.737091 Vib (V=0) 2 0.954327D+01 0.979697 2.255836 Vib (V=0) 3 0.905452D+01 0.956865 2.203264 Vib (V=0) 4 0.688107D+01 0.837656 1.928774 Vib (V=0) 5 0.631653D+01 0.800479 1.843170 Vib (V=0) 6 0.502817D+01 0.701410 1.615056 Vib (V=0) 7 0.397805D+01 0.599671 1.380793 Vib (V=0) 8 0.357259D+01 0.552983 1.273290 Vib (V=0) 9 0.321023D+01 0.506536 1.166341 Vib (V=0) 10 0.281959D+01 0.450185 1.036590 Vib (V=0) 11 0.248079D+01 0.394591 0.908579 Vib (V=0) 12 0.202198D+01 0.305777 0.704077 Vib (V=0) 13 0.192169D+01 0.283684 0.653207 Vib (V=0) 14 0.186126D+01 0.269807 0.621254 Vib (V=0) 15 0.176302D+01 0.246257 0.567027 Vib (V=0) 16 0.167797D+01 0.224784 0.517584 Vib (V=0) 17 0.160288D+01 0.204901 0.471801 Vib (V=0) 18 0.152249D+01 0.182556 0.420350 Vib (V=0) 19 0.151013D+01 0.179015 0.412197 Vib (V=0) 20 0.142017D+01 0.152339 0.350773 Vib (V=0) 21 0.136514D+01 0.135176 0.311255 Vib (V=0) 22 0.133737D+01 0.126251 0.290703 Vib (V=0) 23 0.132962D+01 0.123726 0.284890 Vib (V=0) 24 0.131691D+01 0.119556 0.275288 Vib (V=0) 25 0.128017D+01 0.107266 0.246989 Vib (V=0) 26 0.123845D+01 0.092879 0.213863 Vib (V=0) 27 0.119273D+01 0.076542 0.176244 Vib (V=0) 28 0.118070D+01 0.072140 0.166108 Vib (V=0) 29 0.117268D+01 0.069180 0.159293 Vib (V=0) 30 0.116568D+01 0.066580 0.153305 Vib (V=0) 31 0.116069D+01 0.064716 0.149014 Vib (V=0) 32 0.113806D+01 0.056164 0.129322 Vib (V=0) 33 0.111918D+01 0.048899 0.112594 Vib (V=0) 34 0.111401D+01 0.046888 0.107964 Vib (V=0) 35 0.110927D+01 0.045037 0.103702 Vib (V=0) 36 0.108160D+01 0.034066 0.078441 Vib (V=0) 37 0.107905D+01 0.033040 0.076078 Vib (V=0) 38 0.106925D+01 0.029077 0.066953 Vib (V=0) 39 0.106882D+01 0.028904 0.066553 Vib (V=0) 40 0.106847D+01 0.028763 0.066230 Vib (V=0) 41 0.106410D+01 0.026981 0.062126 Vib (V=0) 42 0.106133D+01 0.025851 0.059524 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359207D+09 8.555345 19.699409 Rotational 0.267937D+08 7.428032 17.103676 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000006 0.000001092 0.000000383 2 9 0.000000437 0.000001275 0.000000732 3 9 -0.000000625 0.000000087 -0.000000260 4 8 -0.000000282 -0.000000122 -0.000000085 5 7 0.000001225 -0.000000182 0.000000428 6 7 0.000000721 -0.000000674 -0.000000222 7 7 0.000001537 -0.000000440 0.000000043 8 7 -0.000000431 0.000000239 -0.000000104 9 7 -0.000000417 -0.000002337 -0.000001212 10 6 0.000001277 -0.000001316 0.000000319 11 6 0.000000812 -0.000000594 0.000000429 12 6 0.000000787 0.000000350 0.000000396 13 6 0.000000016 0.000000372 0.000000110 14 6 -0.000000300 0.000000813 0.000000351 15 6 -0.000000882 0.000000928 0.000000068 16 6 -0.000000062 0.000000559 0.000000255 17 6 -0.000000005 0.000000533 0.000000279 18 6 0.000000031 0.000000045 -0.000000072 19 6 -0.000000638 -0.000001766 -0.000001245 20 6 -0.000000236 -0.000000411 -0.000000356 21 6 0.000000015 -0.000000566 -0.000000220 22 6 0.000000020 -0.000001073 -0.000000513 23 6 -0.000000292 -0.000001431 -0.000000778 24 6 -0.000000606 -0.000001274 -0.000000755 25 6 -0.000000451 -0.000000826 -0.000000534 26 6 -0.000000020 0.000000528 0.000000138 27 6 -0.000000466 0.000000262 0.000000092 28 6 -0.000000343 0.000000339 0.000000085 29 6 -0.000000216 0.000000872 0.000000246 30 6 -0.000000035 0.000001177 0.000000635 31 6 0.000000209 0.000000906 0.000000616 32 1 0.000001460 -0.000001438 -0.000000104 33 1 0.000001272 0.000000150 0.000000565 34 1 -0.000000184 -0.000000188 -0.000000242 35 1 -0.000000033 0.000001123 0.000000518 36 1 0.000000017 0.000000591 0.000000388 37 1 0.000000184 -0.000000257 -0.000000031 38 1 0.000000073 -0.000001111 -0.000000519 39 1 -0.000000824 -0.000001541 -0.000001044 40 1 -0.000000671 -0.000000700 -0.000000588 41 1 -0.000000490 -0.000000120 -0.000000286 42 1 -0.000000265 0.000000974 0.000000300 43 1 0.000000206 0.000001522 0.000000779 44 1 0.000000886 0.000000534 0.000000645 45 1 0.000000716 0.000000127 0.000000275 46 1 -0.000001108 0.000000602 -0.000000183 47 1 -0.000001063 0.000001260 0.000000134 48 1 -0.000000952 0.000001103 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002337 RMS 0.000000710 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 0.000000313 RMS 0.000000051 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 --- 0.00156 0.00220 0.00227 0.00302 0.00393 Eigenvalues --- 0.00726 0.00838 0.00993 0.01442 0.01548 Eigenvalues --- 0.01582 0.01619 0.01711 0.01747 0.01838 Eigenvalues --- 0.01884 0.02010 0.02161 0.02214 0.02309 Eigenvalues --- 0.02343 0.02361 0.02397 0.02520 0.02533 Eigenvalues --- 0.02696 0.02722 0.02865 0.02876 0.03246 Eigenvalues --- 0.03645 0.03697 0.03798 0.04326 0.04398 Eigenvalues --- 0.04628 0.04653 0.04771 0.04871 0.05133 Eigenvalues --- 0.05344 0.05801 0.06268 0.06512 0.07258 Eigenvalues --- 0.07666 0.07916 0.07920 0.08412 0.09568 Eigenvalues --- 0.10337 0.10682 0.11178 0.11424 0.11560 Eigenvalues --- 0.11697 0.11937 0.12027 0.12031 0.12264 Eigenvalues --- 0.12863 0.13763 0.14798 0.15460 0.15763 Eigenvalues --- 0.16251 0.17376 0.17462 0.17714 0.17961 Eigenvalues --- 0.18341 0.18793 0.19152 0.19179 0.19422 Eigenvalues --- 0.19583 0.19760 0.19847 0.20963 0.21478 Eigenvalues --- 0.21965 0.22459 0.22679 0.23377 0.23634 Eigenvalues --- 0.25207 0.26133 0.26253 0.27157 0.27703 Eigenvalues --- 0.29057 0.29437 0.30036 0.30537 0.33490 Eigenvalues --- 0.33685 0.34034 0.34223 0.34462 0.34523 Eigenvalues --- 0.34778 0.35027 0.35080 0.35472 0.36048 Eigenvalues --- 0.36368 0.36582 0.36596 0.36814 0.36837 Eigenvalues --- 0.37218 0.37224 0.37578 0.37697 0.37936 Eigenvalues --- 0.38078 0.38347 0.40154 0.41086 0.41756 Eigenvalues --- 0.42358 0.42908 0.43305 0.44900 0.45902 Eigenvalues --- 0.46435 0.46695 0.47237 0.47508 0.47817 Eigenvalues --- 0.48172 0.49440 0.51429 0.51863 0.52575 Eigenvalues --- 0.56730 0.60291 1.23758 Angle between quadratic step and forces= 80.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000864 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 3.31391 0.00000 0.00000 0.00000 0.00000 3.31391 R2 3.26385 0.00000 0.00000 0.00000 0.00000 3.26385 R3 2.57869 0.00000 0.00000 0.00000 0.00000 2.57869 R4 2.55471 0.00000 0.00000 0.00000 0.00000 2.55471 R5 2.66983 0.00000 0.00000 0.00000 0.00000 2.66983 R6 1.84761 0.00000 0.00000 0.00000 0.00000 1.84761 R7 2.57322 0.00000 0.00000 0.00000 0.00000 2.57321 R8 2.55389 0.00000 0.00000 0.00000 0.00000 2.55389 R9 2.74669 0.00000 0.00000 0.00000 0.00000 2.74669 R10 2.50373 0.00000 0.00000 0.00000 0.00000 2.50373 R11 2.57703 0.00000 0.00000 0.00000 0.00000 2.57703 R12 2.50372 0.00000 0.00000 0.00000 0.00000 2.50372 R13 2.46733 0.00000 0.00000 0.00000 0.00000 2.46733 R14 2.61969 0.00000 0.00000 0.00000 0.00000 2.61969 R15 2.19975 0.00000 0.00000 0.00000 0.00000 2.19975 R16 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R17 2.04194 0.00000 0.00000 0.00000 0.00000 2.04194 R18 2.95378 0.00000 0.00000 0.00000 0.00000 2.95378 R19 2.06093 0.00000 0.00000 0.00000 0.00000 2.06093 R20 2.06019 0.00000 0.00000 0.00000 0.00000 2.06019 R21 2.97943 0.00000 0.00000 0.00000 0.00000 2.97943 R22 2.89501 0.00000 0.00000 0.00000 0.00000 2.89501 R23 2.91584 0.00000 0.00000 0.00000 0.00000 2.91584 R24 2.85506 0.00000 0.00000 0.00000 0.00000 2.85506 R25 2.06478 0.00000 0.00000 0.00000 0.00000 2.06478 R26 2.06375 0.00000 0.00000 0.00000 0.00000 2.06375 R27 2.06568 0.00000 0.00000 0.00000 0.00000 2.06568 R28 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R29 2.59489 0.00000 0.00000 0.00000 0.00000 2.59489 R30 2.04045 0.00000 0.00000 0.00000 0.00000 2.04046 R31 2.78516 0.00000 0.00000 0.00000 0.00000 2.78516 R32 2.70658 0.00000 0.00000 0.00000 0.00000 2.70658 R33 2.65808 0.00000 0.00000 0.00000 0.00000 2.65809 R34 2.65669 0.00000 0.00000 0.00000 0.00000 2.65669 R35 2.62258 0.00000 0.00000 0.00000 0.00000 2.62258 R36 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R37 2.65714 0.00000 0.00000 0.00000 0.00000 2.65714 R38 2.04906 0.00000 0.00000 0.00000 0.00000 2.04906 R39 2.65503 0.00000 0.00000 0.00000 0.00000 2.65503 R40 2.62485 0.00000 0.00000 0.00000 0.00000 2.62485 R41 2.04926 0.00000 0.00000 0.00000 0.00000 2.04926 R42 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R43 2.64466 0.00000 0.00000 0.00000 0.00000 2.64466 R44 2.64428 0.00000 0.00000 0.00000 0.00000 2.64428 R45 2.62525 0.00000 0.00000 0.00000 0.00000 2.62525 R46 2.04412 0.00000 0.00000 0.00000 0.00000 2.04412 R47 2.62463 0.00000 0.00000 0.00000 0.00000 2.62463 R48 2.63517 0.00000 0.00000 0.00000 0.00000 2.63517 R49 2.04803 0.00000 0.00000 0.00000 0.00000 2.04803 R50 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R51 2.04853 0.00000 0.00000 0.00000 0.00000 2.04853 A1 1.55885 0.00000 0.00000 0.00000 0.00000 1.55885 A2 1.86326 0.00000 0.00000 0.00000 0.00000 1.86326 A3 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A4 2.11056 0.00000 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SHAKESPEARE Job cpu time: 0 days 8 hours 48 minutes 30.0 seconds. File lengths (MBytes): RWF= 1791 Int= 0 D2E= 0 Chk= 36 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 11:57:59 2023.